1-[(1R,2S,4S)-3,3-difluoro-4-(2-methoxyethyl)-2-phenylcyclopentyl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea;1-[(1R,2S,3S,4S)-3-fluoro-4-(2-methoxyethyl)-2-phenylcyclopentyl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea;1-[(1R,2S,3R,4S)-3-fluoro-4-(2-methoxyethyl)-2-phenylcyclopentyl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea;1-[(1R,2S,4S)-4-(2-methoxyethyl)-3-oxo-2-phenylcyclopentyl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea

C116H130F4N24O9 — CID 157363251

IUPAC1-[(1R,2S,4S)-3,3-difluoro-4-(2-methoxyethyl)-2-phenylcyclopentyl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea;1-[(1R,2S,3S,4S)-3-fluoro-4-(2-methoxyethyl)-2-phenylcyclopentyl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea;1-[(1R,2S,3R,4S)-3-fluoro-4-(2-methoxyethyl)-2-phenylcyclopentyl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea;1-[(1R,2S,4S)-4-(2-methoxyethyl)-3-oxo-2-phenylcyclopentyl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea
SMILESCOCC[C@@H]1C[C@@H](NC(=O)Nc2c(C)c(-c3cnn(C)c3)nn2-c2ccccc2)[C@H](c2ccccc2)C1(F)F.COCC[C@@H]1C[C@@H](NC(=O)Nc2c(C)c(-c3cnn(C)c3)nn2-c2ccccc2)[C@H](c2ccccc2)C1=O.COCC[C@@H]1C[C@@H](NC(=O)Nc2c(C)c(-c3cnn(C)c3)nn2-c2ccccc2)[C@H](c2ccccc2)[C@@H]1F.COCC[C@@H]1C[C@@H](NC(=O)Nc2c(C)c(-c3cnn(C)c3)nn2-c2ccccc2)[C@H](c2ccccc2)[C@H]1F
InChIInChI=1S/C29H32F2N6O2.2C29H33FN6O2.C29H32N6O3/c1-19-26(21-17-32-36(2)18-21)35-37(23-12-8-5-9-13-23)27(19)34-28(38)33-24-16-22(14-15-39-3)29(30,31)25(24)20-10-6-4-7-11-20;2*1-19-27(22-17-31-35(2)18-22)34-36(23-12-8-5-9-13-23)28(19)33-29(37)32-24-16-21(14-15-38-3)26(30)25(24)20-10-6-4-7-11-20;1-19-26(22-17-30-34(2)18-22)33-35(23-12-8-5-9-13-23)28(19)32-29(37)31-24-16-21(14-15-38-3)27(36)25(24)20-10-6-4-7-11-20/h4-13,17-18,22,24-25H,14-16H2,1-3H3,(H2,33,34,38);2*4-13,17-18,21,24-26H,14-16H2,1-3H3,(H2,32,33,37);4-13,17-18,21,24-25H,14-16H2,1-3H3,(H2,31,32,37)/t22-,24-,25+;21-,24-,25+,26+;21-,24-,25+,26-;21-,24-,25+/m1111/s1
InChIKeyBIWPOLQDXZWMON-NDXKHRMNSA-N
MW2080.47 g/mol
LogP20.53
Rot. Bonds32

About 1-[(1R,2S,4S)-3,3-difluoro-4-(2-methoxyethyl)-2-phenylcyclopentyl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea;1-[(1R,2S,3S,4S)-3-fluoro-4-(2-methoxyethyl)-2-phenylcyclopentyl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea;1-[(1R,2S,3R,4S)-3-fluoro-4-(2-methoxyethyl)-2-phenylcyclopentyl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea;1-[(1R,2S,4S)-4-(2-methoxyethyl)-3-oxo-2-phenylcyclopentyl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea

1-[(1R,2S,4S)-3,3-difluoro-4-(2-methoxyethyl)-2-phenylcyclopentyl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea;1-[(1R,2S,3S,4S)-3-fluoro-4-(2-methoxyethyl)-2-phenylcyclopentyl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea;1-[(1R,2S,3R,4S)-3-fluoro-4-(2-methoxyethyl)-2-phenylcyclopentyl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea;1-[(1R,2S,4S)-4-(2-methoxyethyl)-3-oxo-2-phenylcyclopentyl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea (PubChem CID 157363251) has the molecular formula C116H130F4N24O9 and a molecular weight of 2080.47 g/mol. Its IUPAC name is 1-[(1R,2S,4S)-3,3-difluoro-4-(2-methoxyethyl)-2-phenylcyclopentyl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea;1-[(1R,2S,3S,4S)-3-fluoro-4-(2-methoxyethyl)-2-phenylcyclopentyl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea;1-[(1R,2S,3R,4S)-3-fluoro-4-(2-methoxyethyl)-2-phenylcyclopentyl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea;1-[(1R,2S,4S)-4-(2-methoxyethyl)-3-oxo-2-phenylcyclopentyl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea.

Molecular Properties

Compound Name1-[(1R,2S,4S)-3,3-difluoro-4-(2-methoxyethyl)-2-phenylcyclopentyl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea;1-[(1R,2S,3S,4S)-3-fluoro-4-(2-methoxyethyl)-2-phenylcyclopentyl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea;1-[(1R,2S,3R,4S)-3-fluoro-4-(2-methoxyethyl)-2-phenylcyclopentyl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea;1-[(1R,2S,4S)-4-(2-methoxyethyl)-3-oxo-2-phenylcyclopentyl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea
PubChem CID157363251
Molecular FormulaC116H130F4N24O9
Molecular Weight2080.47 g/mol
Exact Mass2079.04
IUPAC Name1-[(1R,2S,4S)-3,3-difluoro-4-(2-methoxyethyl)-2-phenylcyclopentyl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea;1-[(1R,2S,3S,4S)-3-fluoro-4-(2-methoxyethyl)-2-phenylcyclopentyl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea;1-[(1R,2S,3R,4S)-3-fluoro-4-(2-methoxyethyl)-2-phenylcyclopentyl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea;1-[(1R,2S,4S)-4-(2-methoxyethyl)-3-oxo-2-phenylcyclopentyl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea
SMILESCOCC[C@@H]1C[C@@H](NC(=O)Nc2c(C)c(-c3cnn(C)c3)nn2-c2ccccc2)[C@H](c2ccccc2)C1(F)F.COCC[C@@H]1C[C@@H](NC(=O)Nc2c(C)c(-c3cnn(C)c3)nn2-c2ccccc2)[C@H](c2ccccc2)C1=O.COCC[C@@H]1C[C@@H](NC(=O)Nc2c(C)c(-c3cnn(C)c3)nn2-c2ccccc2)[C@H](c2ccccc2)[C@@H]1F.COCC[C@@H]1C[C@@H](NC(=O)Nc2c(C)c(-c3cnn(C)c3)nn2-c2ccccc2)[C@H](c2ccccc2)[C@H]1F
InChIInChI=1S/C29H32F2N6O2.2C29H33FN6O2.C29H32N6O3/c1-19-26(21-17-32-36(2)18-21)35-37(23-12-8-5-9-13-23)27(19)34-28(38)33-24-16-22(14-15-39-3)29(30,31)25(24)20-10-6-4-7-11-20;2*1-19-27(22-17-31-35(2)18-22)34-36(23-12-8-5-9-13-23)28(19)33-29(37)32-24-16-21(14-15-38-3)26(30)25(24)20-10-6-4-7-11-20;1-19-26(22-17-30-34(2)18-22)33-35(23-12-8-5-9-13-23)28(19)32-29(37)31-24-16-21(14-15-38-3)27(36)25(24)20-10-6-4-7-11-20/h4-13,17-18,22,24-25H,14-16H2,1-3H3,(H2,33,34,38);2*4-13,17-18,21,24-26H,14-16H2,1-3H3,(H2,32,33,37);4-13,17-18,21,24-25H,14-16H2,1-3H3,(H2,31,32,37)/t22-,24-,25+;21-,24-,25+,26+;21-,24-,25+,26-;21-,24-,25+/m1111/s1
InChIKeyBIWPOLQDXZWMON-NDXKHRMNSA-N
XLogP20.53
TPSA361.07 Ų
H-Bond Donors8
H-Bond Acceptors25
Rotatable Bonds32
Heavy Atoms153
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002080.47
LogP ≤ 520.53
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1025

Analyze 1-[(1R,2S,4S)-3,3-difluoro-4-(2-methoxyethyl)-2-phenylcyclopentyl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea;1-[(1R,2S,3S,4S)-3-fluoro-4-(2-methoxyethyl)-2-phenylcyclopentyl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea;1-[(1R,2S,3R,4S)-3-fluoro-4-(2-methoxyethyl)-2-phenylcyclopentyl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea;1-[(1R,2S,4S)-4-(2-methoxyethyl)-3-oxo-2-phenylcyclopentyl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea with MolForge

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Launch Full Analysis

Related Compounds

1-[(3S,4R)-4-(3,4-difluorophenyl)-1-[[6-[3-[(3S)-4-[[4-methyl-5-(1-methylpyrazol-4-yl)-2-phenylpyrazol-3-yl]carbamoylamino]-2-oxo-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]phenyl]oxan-2-yl]methyl]pyrrolidin-3-yl]-3-[4-methyl-5-(1-methylpyrazol-4-yl)-2-phenylpyrazol-3-yl]urea
CID 145013466
1-[(1R,2S,4S)-3,3-difluoro-4-(2-methoxyethyl)-2-phenylcyclopentyl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea;1-[(1R,2S,3S,4S)-3-hydroxy-4-(2-methoxyethyl)-2-phenylcyclopentyl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea;1-[(1R,2S,3R,4S)-3-hydroxy-4-(2-methoxyethyl)-2-phenylcyclopentyl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea;1-[(1R,2S,4S)-4-(2-methoxyethyl)-3-oxo-2-phenylcyclopentyl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea
CID 159298759
1-[(1R,2S,4S)-4-(2-methoxyethyl)-3-oxo-2-phenylcyclopentyl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea
CID 130355296
2-[3-(1-acetyl-3,6-dihydro-2H-pyridin-4-yl)-4-methyl-1-phenylpyrazol-5-yl]-N-[(1R,2S,4S)-4-(2-methoxyethyl)-2-phenylcyclopentyl]acetamide;1-[(1R,2S,4S)-2-(4-fluoro-3-methylphenyl)-4-(2-methoxyethyl)cyclopentyl]-3-[4-methyl-3-(2-methylpyrimidin-5-yl)-1-phenylpyrazol-5-yl]urea;2-[3-[2-(hydroxymethyl)pyrimidin-5-yl]-4-methyl-1-phenylpyrazol-5-yl]-N-[(1R,2S,4S)-4-(2-methoxyethyl)-2-phenylcyclopentyl]acetamide;N-[(1R,2S,4S)-4-(2-methoxyethyl)-2-(2-methyl-4-pyridinyl)cyclopentyl]-2-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]acetamide
CID 158014018
1-[(2S,3R,5S)-2-(3-fluoro-4-methylphenyl)-5-(2-methoxyethyl)-1-methylpyrrolidin-3-yl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea;1-[(2S,3R,5S)-5-(2-methoxyethyl)-1-methyl-2-phenylpyrrolidin-3-yl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea;1-[(2S,3R,5S)-5-(2-methoxyethyl)-2-phenylpyrrolidin-3-yl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea
CID 158337155
1-[(1R,2S,4S)-2-[4-fluoro-3-(hydroxymethyl)phenyl]-4-(2-methoxyethyl)cyclopentyl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea;1-[(1R,2S,4S)-2-(4-fluorophenyl)-4-(2-methoxyethyl)cyclopentyl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea;1-[(1R,2S,4S)-2-[3-(hydroxymethyl)phenyl]-4-(2-methoxyethyl)cyclopentyl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea;1-[(1R,2S,4S)-4-(2-methoxyethyl)-2-pyridin-4-ylcyclopentyl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea
CID 158725426
1-[(1R,2S,4R)-4-hydroxy-4-(2-methoxyethyl)-2-phenylcyclopentyl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea;1-[(1R,2S,3R,4S)-4-(2-methoxyethyl)-3-methyl-2-phenylcyclopentyl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea;1-[(1R,2S,4S)-4-(2-methoxyethyl)-2-phenylcyclopentyl]-3-[1-methyl-3-(4-propanoylphenyl)pyrazol-5-yl]urea
CID 159351712
1-(3-ethoxy-4-methyl-1-phenylpyrazol-5-yl)-3-[(1R,2S,4S)-4-(2-methoxyethyl)-2-phenylcyclopentyl]urea;1-[(1R,2S,3S,4S)-3-fluoro-4-(2-methoxyethyl)-2-phenylcyclopentyl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea;1-[(1R,2S,3R,4S)-3-fluoro-4-(2-methoxyethyl)-2-phenylcyclopentyl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea
CID 159734964
1-[(1R,2S,4R)-4-hydroxy-4-(2-methoxyethyl)-2-phenylcyclopentyl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea;1-[(1R,2S,3R,4S)-4-(2-methoxyethyl)-3-methyl-2-phenylcyclopentyl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea
CID 160588992
1-[(2S,3R,5S)-2-(3,4-difluorophenyl)-5-[1-(hydroxyamino)-3-methoxypropan-2-yl]-1-methylpyrrolidin-3-yl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea;1-[(2S,3R,5S)-2-(3,4-difluorophenyl)-5-[1-methoxy-3-(methoxyamino)propan-2-yl]-1-methylpyrrolidin-3-yl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea
CID 161029084
1-(3-ethoxy-4-methyl-1-phenylpyrazol-5-yl)-3-[(1R,2S,4S)-4-(2-methoxyethyl)-2-phenylcyclopentyl]urea;1-[(1R,2S,3S,4S)-3-fluoro-4-(2-methoxyethyl)-2-phenylcyclopentyl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea;1-[(1R,2S,3R,4S)-3-fluoro-4-(2-methoxyethyl)-2-phenylcyclopentyl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea;1-[(1R,2S,4S)-4-(2-methoxyethyl)-2-phenylcyclopentyl]-3-[1-methyl-3-(4-propanoylphenyl)pyrazol-5-yl]urea
CID 161954314
benzyl 2-[(3S,4R)-1-benzyl-4-(3,4-difluorophenyl)pyrrolidin-3-yl]-2-oxoacetate;(3S,4R)-1-benzyl-4-(3,4-difluorophenyl)pyrrolidin-3-amine;1-[(3S,4R)-1-benzyl-4-(3,4-difluorophenyl)pyrrolidin-3-yl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea
CID 162262645

Frequently Asked Questions

What is the IUPAC name of 1-[(1R,2S,4S)-3,3-difluoro-4-(2-methoxyethyl)-2-phenylcyclopentyl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea;1-[(1R,2S,3S,4S)-3-fluoro-4-(2-methoxyethyl)-2-phenylcyclopentyl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea;1-[(1R,2S,3R,4S)-3-fluoro-4-(2-methoxyethyl)-2-phenylcyclopentyl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea;1-[(1R,2S,4S)-4-(2-methoxyethyl)-3-oxo-2-phenylcyclopentyl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea?
The IUPAC name of 1-[(1R,2S,4S)-3,3-difluoro-4-(2-methoxyethyl)-2-phenylcyclopentyl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea;1-[(1R,2S,3S,4S)-3-fluoro-4-(2-methoxyethyl)-2-phenylcyclopentyl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea;1-[(1R,2S,3R,4S)-3-fluoro-4-(2-methoxyethyl)-2-phenylcyclopentyl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea;1-[(1R,2S,4S)-4-(2-methoxyethyl)-3-oxo-2-phenylcyclopentyl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea (CID 157363251) is 1-[(1R,2S,4S)-3,3-difluoro-4-(2-methoxyethyl)-2-phenylcyclopentyl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea;1-[(1R,2S,3S,4S)-3-fluoro-4-(2-methoxyethyl)-2-phenylcyclopentyl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea;1-[(1R,2S,3R,4S)-3-fluoro-4-(2-methoxyethyl)-2-phenylcyclopentyl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea;1-[(1R,2S,4S)-4-(2-methoxyethyl)-3-oxo-2-phenylcyclopentyl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea.
What is the SMILES notation for 1-[(1R,2S,4S)-3,3-difluoro-4-(2-methoxyethyl)-2-phenylcyclopentyl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea;1-[(1R,2S,3S,4S)-3-fluoro-4-(2-methoxyethyl)-2-phenylcyclopentyl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea;1-[(1R,2S,3R,4S)-3-fluoro-4-(2-methoxyethyl)-2-phenylcyclopentyl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea;1-[(1R,2S,4S)-4-(2-methoxyethyl)-3-oxo-2-phenylcyclopentyl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea?
The canonical SMILES for 1-[(1R,2S,4S)-3,3-difluoro-4-(2-methoxyethyl)-2-phenylcyclopentyl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea;1-[(1R,2S,3S,4S)-3-fluoro-4-(2-methoxyethyl)-2-phenylcyclopentyl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea;1-[(1R,2S,3R,4S)-3-fluoro-4-(2-methoxyethyl)-2-phenylcyclopentyl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea;1-[(1R,2S,4S)-4-(2-methoxyethyl)-3-oxo-2-phenylcyclopentyl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea is COCC[C@@H]1C[C@@H](NC(=O)Nc2c(C)c(-c3cnn(C)c3)nn2-c2ccccc2)[C@H](c2ccccc2)C1(F)F.COCC[C@@H]1C[C@@H](NC(=O)Nc2c(C)c(-c3cnn(C)c3)nn2-c2ccccc2)[C@H](c2ccccc2)C1=O.COCC[C@@H]1C[C@@H](NC(=O)Nc2c(C)c(-c3cnn(C)c3)nn2-c2ccccc2)[C@H](c2ccccc2)[C@@H]1F.COCC[C@@H]1C[C@@H](NC(=O)Nc2c(C)c(-c3cnn(C)c3)nn2-c2ccccc2)[C@H](c2ccccc2)[C@H]1F.
What is the InChIKey of 1-[(1R,2S,4S)-3,3-difluoro-4-(2-methoxyethyl)-2-phenylcyclopentyl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea;1-[(1R,2S,3S,4S)-3-fluoro-4-(2-methoxyethyl)-2-phenylcyclopentyl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea;1-[(1R,2S,3R,4S)-3-fluoro-4-(2-methoxyethyl)-2-phenylcyclopentyl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea;1-[(1R,2S,4S)-4-(2-methoxyethyl)-3-oxo-2-phenylcyclopentyl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea?
The InChIKey is BIWPOLQDXZWMON-NDXKHRMNSA-N. The full InChI is InChI=1S/C29H32F2N6O2.2C29H33FN6O2.C29H32N6O3/c1-19-26(21-17-32-36(2)18-21)35-37(23-12-8-5-9-13-23)27(19)34-28(38)33-24-16-22(14-15-39-3)29(30,31)25(24)20-10-6-4-7-11-20;2*1-19-27(22-17-31-35(2)18-22)34-36(23-12-8-5-9-13-23)28(19)33-29(37)32-24-16-21(14-15-38-3)26(30)25(24)20-10-6-4-7-11-20;1-19-26(22-17-30-34(2)18-22)33-35(23-12-8-5-9-13-23)28(19)32-29(37)31-24-16-21(14-15-38-3)27(36)25(24)20-10-6-4-7-11-20/h4-13,17-18,22,24-25H,14-16H2,1-3H3,(H2,33,34,38);2*4-13,17-18,21,24-26H,14-16H2,1-3H3,(H2,32,33,37);4-13,17-18,21,24-25H,14-16H2,1-3H3,(H2,31,32,37)/t22-,24-,25+;21-,24-,25+,26+;21-,24-,25+,26-;21-,24-,25+/m1111/s1.
What are the key properties of 1-[(1R,2S,4S)-3,3-difluoro-4-(2-methoxyethyl)-2-phenylcyclopentyl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea;1-[(1R,2S,3S,4S)-3-fluoro-4-(2-methoxyethyl)-2-phenylcyclopentyl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea;1-[(1R,2S,3R,4S)-3-fluoro-4-(2-methoxyethyl)-2-phenylcyclopentyl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea;1-[(1R,2S,4S)-4-(2-methoxyethyl)-3-oxo-2-phenylcyclopentyl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea?
1-[(1R,2S,4S)-3,3-difluoro-4-(2-methoxyethyl)-2-phenylcyclopentyl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea;1-[(1R,2S,3S,4S)-3-fluoro-4-(2-methoxyethyl)-2-phenylcyclopentyl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea;1-[(1R,2S,3R,4S)-3-fluoro-4-(2-methoxyethyl)-2-phenylcyclopentyl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea;1-[(1R,2S,4S)-4-(2-methoxyethyl)-3-oxo-2-phenylcyclopentyl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea has a molecular weight of 2080.47 g/mol, XLogP of 20.53, 32 rotatable bonds, 8 hydrogen bond donors, and 25 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R,2S,4S)-3,3-difluoro-4-(2-methoxyethyl)-2-phenylcyclopentyl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea;1-[(1R,2S,3S,4S)-3-fluoro-4-(2-methoxyethyl)-2-phenylcyclopentyl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea;1-[(1R,2S,3R,4S)-3-fluoro-4-(2-methoxyethyl)-2-phenylcyclopentyl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea;1-[(1R,2S,4S)-4-(2-methoxyethyl)-3-oxo-2-phenylcyclopentyl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea is sourced from PubChem (CID 157363251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).