1-[(1R,2S,4S)-2-(4-fluorophenyl)-4-(2-methoxyethyl)cyclopentyl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea

C29H33FN6O2 — CID 130355286

IUPAC1-[(1R,2S,4S)-2-(4-fluorophenyl)-4-(2-methoxyethyl)cyclopentyl]-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](c2ccc(F)cc2)C1
InChIInChI=1S/C29H33FN6O2/c1-19-27(22-17-31-35(2)18-22)34-36(24-7-5-4-6-8-24)28(19)33-29(37)32-26-16-20(13-14-38-3)15-25(26)21-9-11-23(30)12-10-21/h4-12,17-18,20,25-26H,13-16H2,1-3H3,(H2,32,33,37)/t20-,25-,26+/m0/s1
InChIKeyYARAISBIQRIOCB-YMSRPXOMSA-N
MW516.62 g/mol
LogP5.44
Rot. Bonds8

About 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-(4-fluorophenyl)-4-(2-methoxyethyl)cyclopentyl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea (PubChem CID 130355286) has the molecular formula C29H33FN6O2 and a molecular weight of 516.62 g/mol. Its IUPAC name is 1-[(1R,2S,4S)-2-(4-fluorophenyl)-4-(2-methoxyethyl)cyclopentyl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea.

Molecular Properties

Compound Name1-[(1R,2S,4S)-2-(4-fluorophenyl)-4-(2-methoxyethyl)cyclopentyl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea
PubChem CID130355286
Molecular FormulaC29H33FN6O2
Molecular Weight516.62 g/mol
Exact Mass516.26
IUPAC Name1-[(1R,2S,4S)-2-(4-fluorophenyl)-4-(2-methoxyethyl)cyclopentyl]-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](c2ccc(F)cc2)C1
InChIInChI=1S/C29H33FN6O2/c1-19-27(22-17-31-35(2)18-22)34-36(24-7-5-4-6-8-24)28(19)33-29(37)32-26-16-20(13-14-38-3)15-25(26)21-9-11-23(30)12-10-21/h4-12,17-18,20,25-26H,13-16H2,1-3H3,(H2,32,33,37)/t20-,25-,26+/m0/s1
InChIKeyYARAISBIQRIOCB-YMSRPXOMSA-N
XLogP5.44
TPSA86.00 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.62
LogP ≤ 55.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

1-[(1R,2S)-2-(3,4-dihydroxyphenyl)-4-(2-methoxyethyl)cyclopentyl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea
CID 130355261
1-[(1R,2S)-4-(2-cyclopropyloxyethyl)-2-(2-fluoro-4-pyridinyl)cyclopentyl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea
CID 155279805
4-[5-[[(1R,2S)-4-(2-methoxyethyl)-2-phenylcyclopentyl]carbamoylamino]-4-methyl-1-phenylpyrazol-3-yl]benzoic acid
CID 130355253
1-[(2R,3S)-5-(2-methoxyethyl)-2-phenyloxolan-3-yl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea
CID 135226228
1-[(2S,3R,5S)-2-(3,4-difluorophenyl)-5-(2-methoxyethyl)-1-methylpyrrolidin-3-yl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea
CID 130355256
1-[(3S,4R)-4-(5-fluoro-2-pyridinyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea
CID 118128585
methyl 2-[(2S,3R)-2-(3,4-difluorophenyl)-5-(2-methoxyethyl)-3-[[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]carbamoylamino]pyrrolidin-1-yl]acetate
CID 130355248
1-[(1R,2S,4S)-2-(2-fluoro-4-pyridinyl)-4-(2-methoxyethyl)cyclopentyl]-3-[3-(2-methoxypyrimidin-5-yl)-4-methyl-1-phenylpyrazol-5-yl]urea
CID 137495130
1-[3-[6-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-3-pyridinyl]-4-methyl-1-phenylpyrazol-5-yl]-3-[(1R,2S)-4-(2-methoxyethyl)-2-phenylcyclopentyl]urea
CID 137495294
1-[(3S,4R)-4-(2,6-dichloro-4-pyridinyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea
CID 137495184
1-[3-[2-(dimethylamino)pyrimidin-5-yl]-4-methyl-1-phenylpyrazol-5-yl]-3-[(3S,4R)-4-(4-fluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]urea
CID 71015382
1-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]-3-[(1R,2S)-2-phenylcyclopentyl]urea
CID 130355187

Frequently Asked Questions

What is the IUPAC name of 1-[(1R,2S,4S)-2-(4-fluorophenyl)-4-(2-methoxyethyl)cyclopentyl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea?
The IUPAC name of 1-[(1R,2S,4S)-2-(4-fluorophenyl)-4-(2-methoxyethyl)cyclopentyl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea (CID 130355286) is 1-[(1R,2S,4S)-2-(4-fluorophenyl)-4-(2-methoxyethyl)cyclopentyl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea.
What is the SMILES notation for 1-[(1R,2S,4S)-2-(4-fluorophenyl)-4-(2-methoxyethyl)cyclopentyl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea?
The canonical SMILES for 1-[(1R,2S,4S)-2-(4-fluorophenyl)-4-(2-methoxyethyl)cyclopentyl]-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](c2ccc(F)cc2)C1.
What is the InChIKey of 1-[(1R,2S,4S)-2-(4-fluorophenyl)-4-(2-methoxyethyl)cyclopentyl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea?
The InChIKey is YARAISBIQRIOCB-YMSRPXOMSA-N. The full InChI is InChI=1S/C29H33FN6O2/c1-19-27(22-17-31-35(2)18-22)34-36(24-7-5-4-6-8-24)28(19)33-29(37)32-26-16-20(13-14-38-3)15-25(26)21-9-11-23(30)12-10-21/h4-12,17-18,20,25-26H,13-16H2,1-3H3,(H2,32,33,37)/t20-,25-,26+/m0/s1.
What are the key properties of 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-(4-fluorophenyl)-4-(2-methoxyethyl)cyclopentyl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea has a molecular weight of 516.62 g/mol, XLogP of 5.44, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R,2S,4S)-2-(4-fluorophenyl)-4-(2-methoxyethyl)cyclopentyl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea is sourced from PubChem (CID 130355286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).