1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[3-(1,3-dimethylpyrazol-4-yl)-4-methyl-1-phenylpyrazol-5-yl]urea;1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[3-(1,5-dimethylpyrazol-4-yl)-4-methyl-1-phenylpyrazol-5-yl]urea;1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-(4-methyl-1-phenyl-3-pyrimidin-5-ylpyrazol-5-yl)urea

C86H95F6N21O6 — CID 158596519

IUPAC1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[3-(1,3-dimethylpyrazol-4-yl)-4-methyl-1-phenylpyrazol-5-yl]urea;1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[3-(1,5-dimethylpyrazol-4-yl)-4-methyl-1-phenylpyrazol-5-yl]urea;1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-(4-methyl-1-phenyl-3-pyrimidin-5-ylpyrazol-5-yl)urea
SMILESCOCCN1C[C@@H](NC(=O)Nc2c(C)c(-c3cn(C)nc3C)nn2-c2ccccc2)[C@H](c2ccc(F)c(F)c2)C1.COCCN1C[C@@H](NC(=O)Nc2c(C)c(-c3cncnc3)nn2-c2ccccc2)[C@H](c2ccc(F)c(F)c2)C1.COCCN1C[C@@H](NC(=O)Nc2c(C)c(-c3cnn(C)c3C)nn2-c2ccccc2)[C@H](c2ccc(F)c(F)c2)C1
InChIInChI=1S/2C29H33F2N7O2.C28H29F2N7O2/c1-18-27(22-15-36(3)34-19(22)2)35-38(21-8-6-5-7-9-21)28(18)33-29(39)32-26-17-37(12-13-40-4)16-23(26)20-10-11-24(30)25(31)14-20;1-18-27(22-15-32-36(3)19(22)2)35-38(21-8-6-5-7-9-21)28(18)34-29(39)33-26-17-37(12-13-40-4)16-23(26)20-10-11-24(30)25(31)14-20;1-18-26(20-13-31-17-32-14-20)35-37(21-6-4-3-5-7-21)27(18)34-28(38)33-25-16-36(10-11-39-2)15-22(25)19-8-9-23(29)24(30)12-19/h5-11,14-15,23,26H,12-13,16-17H2,1-4H3,(H2,32,33,39);5-11,14-15,23,26H,12-13,16-17H2,1-4H3,(H2,33,34,39);3-9,12-14,17,22,25H,10-11,15-16H2,1-2H3,(H2,33,34,38)/t2*23-,26+;22-,25+/m000/s1
InChIKeyHVCGYUXWIHMTMF-BZMRMRKUSA-N
MW1632.83 g/mol
LogP12.96
Rot. Bonds24

About 1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[3-(1,3-dimethylpyrazol-4-yl)-4-methyl-1-phenylpyrazol-5-yl]urea;1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[3-(1,5-dimethylpyrazol-4-yl)-4-methyl-1-phenylpyrazol-5-yl]urea;1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-(4-methyl-1-phenyl-3-pyrimidin-5-ylpyrazol-5-yl)urea

1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[3-(1,3-dimethylpyrazol-4-yl)-4-methyl-1-phenylpyrazol-5-yl]urea;1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[3-(1,5-dimethylpyrazol-4-yl)-4-methyl-1-phenylpyrazol-5-yl]urea;1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-(4-methyl-1-phenyl-3-pyrimidin-5-ylpyrazol-5-yl)urea (PubChem CID 158596519) has the molecular formula C86H95F6N21O6 and a molecular weight of 1632.83 g/mol. Its IUPAC name is 1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[3-(1,3-dimethylpyrazol-4-yl)-4-methyl-1-phenylpyrazol-5-yl]urea;1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[3-(1,5-dimethylpyrazol-4-yl)-4-methyl-1-phenylpyrazol-5-yl]urea;1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-(4-methyl-1-phenyl-3-pyrimidin-5-ylpyrazol-5-yl)urea.

Molecular Properties

Compound Name1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[3-(1,3-dimethylpyrazol-4-yl)-4-methyl-1-phenylpyrazol-5-yl]urea;1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[3-(1,5-dimethylpyrazol-4-yl)-4-methyl-1-phenylpyrazol-5-yl]urea;1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-(4-methyl-1-phenyl-3-pyrimidin-5-ylpyrazol-5-yl)urea
PubChem CID158596519
Molecular FormulaC86H95F6N21O6
Molecular Weight1632.83 g/mol
Exact Mass1631.77
IUPAC Name1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[3-(1,3-dimethylpyrazol-4-yl)-4-methyl-1-phenylpyrazol-5-yl]urea;1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[3-(1,5-dimethylpyrazol-4-yl)-4-methyl-1-phenylpyrazol-5-yl]urea;1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-(4-methyl-1-phenyl-3-pyrimidin-5-ylpyrazol-5-yl)urea
SMILESCOCCN1C[C@@H](NC(=O)Nc2c(C)c(-c3cn(C)nc3C)nn2-c2ccccc2)[C@H](c2ccc(F)c(F)c2)C1.COCCN1C[C@@H](NC(=O)Nc2c(C)c(-c3cncnc3)nn2-c2ccccc2)[C@H](c2ccc(F)c(F)c2)C1.COCCN1C[C@@H](NC(=O)Nc2c(C)c(-c3cnn(C)c3C)nn2-c2ccccc2)[C@H](c2ccc(F)c(F)c2)C1
InChIInChI=1S/2C29H33F2N7O2.C28H29F2N7O2/c1-18-27(22-15-36(3)34-19(22)2)35-38(21-8-6-5-7-9-21)28(18)33-29(39)32-26-17-37(12-13-40-4)16-23(26)20-10-11-24(30)25(31)14-20;1-18-27(22-15-32-36(3)19(22)2)35-38(21-8-6-5-7-9-21)28(18)34-29(39)33-26-17-37(12-13-40-4)16-23(26)20-10-11-24(30)25(31)14-20;1-18-26(20-13-31-17-32-14-20)35-37(21-6-4-3-5-7-21)27(18)34-28(38)33-25-16-36(10-11-39-2)15-22(25)19-8-9-23(29)24(30)12-19/h5-11,14-15,23,26H,12-13,16-17H2,1-4H3,(H2,32,33,39);5-11,14-15,23,26H,12-13,16-17H2,1-4H3,(H2,33,34,39);3-9,12-14,17,22,25H,10-11,15-16H2,1-2H3,(H2,33,34,38)/t2*23-,26+;22-,25+/m000/s1
InChIKeyHVCGYUXWIHMTMF-BZMRMRKUSA-N
XLogP12.96
TPSA275.68 Ų
H-Bond Donors6
H-Bond Acceptors21
Rotatable Bonds24
Heavy Atoms119
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001632.83
LogP ≤ 512.96
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1021

Analyze 1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[3-(1,3-dimethylpyrazol-4-yl)-4-methyl-1-phenylpyrazol-5-yl]urea;1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[3-(1,5-dimethylpyrazol-4-yl)-4-methyl-1-phenylpyrazol-5-yl]urea;1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-(4-methyl-1-phenyl-3-pyrimidin-5-ylpyrazol-5-yl)urea with MolForge

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Related Compounds

Pyrrolidinyl urea derivative 3
CID 71040977
Pyrrolidinyl urea derivative 5
CID 71041284
US10323022, Example 441
CID 71041443
US10323022, Example 511
CID 71041449
Pyrrolidinyl urea derivative 13
CID 71471488
1-[(3S,4R)-4-(3-fluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[4-methyl-3-(2-methylpyrimidin-4-yl)-1-phenylpyrazol-5-yl]urea
CID 155512717
US10323022, Example 529
CID 71015382
US10323022, Example 97
CID 71040987
US10323022, Example 309
CID 71040994
US10323022, Example 311
CID 71041001
US10323022, Example 341
CID 71041007
US10323022, Example 310
CID 71041009

Frequently Asked Questions

What is the IUPAC name of 1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[3-(1,3-dimethylpyrazol-4-yl)-4-methyl-1-phenylpyrazol-5-yl]urea;1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[3-(1,5-dimethylpyrazol-4-yl)-4-methyl-1-phenylpyrazol-5-yl]urea;1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-(4-methyl-1-phenyl-3-pyrimidin-5-ylpyrazol-5-yl)urea?
The IUPAC name of 1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[3-(1,3-dimethylpyrazol-4-yl)-4-methyl-1-phenylpyrazol-5-yl]urea;1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[3-(1,5-dimethylpyrazol-4-yl)-4-methyl-1-phenylpyrazol-5-yl]urea;1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-(4-methyl-1-phenyl-3-pyrimidin-5-ylpyrazol-5-yl)urea (CID 158596519) is 1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[3-(1,3-dimethylpyrazol-4-yl)-4-methyl-1-phenylpyrazol-5-yl]urea;1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[3-(1,5-dimethylpyrazol-4-yl)-4-methyl-1-phenylpyrazol-5-yl]urea;1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-(4-methyl-1-phenyl-3-pyrimidin-5-ylpyrazol-5-yl)urea.
What is the SMILES notation for 1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[3-(1,3-dimethylpyrazol-4-yl)-4-methyl-1-phenylpyrazol-5-yl]urea;1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[3-(1,5-dimethylpyrazol-4-yl)-4-methyl-1-phenylpyrazol-5-yl]urea;1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-(4-methyl-1-phenyl-3-pyrimidin-5-ylpyrazol-5-yl)urea?
The canonical SMILES for 1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[3-(1,3-dimethylpyrazol-4-yl)-4-methyl-1-phenylpyrazol-5-yl]urea;1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[3-(1,5-dimethylpyrazol-4-yl)-4-methyl-1-phenylpyrazol-5-yl]urea;1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-(4-methyl-1-phenyl-3-pyrimidin-5-ylpyrazol-5-yl)urea is COCCN1C[C@@H](NC(=O)Nc2c(C)c(-c3cn(C)nc3C)nn2-c2ccccc2)[C@H](c2ccc(F)c(F)c2)C1.COCCN1C[C@@H](NC(=O)Nc2c(C)c(-c3cncnc3)nn2-c2ccccc2)[C@H](c2ccc(F)c(F)c2)C1.COCCN1C[C@@H](NC(=O)Nc2c(C)c(-c3cnn(C)c3C)nn2-c2ccccc2)[C@H](c2ccc(F)c(F)c2)C1.
What is the InChIKey of 1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[3-(1,3-dimethylpyrazol-4-yl)-4-methyl-1-phenylpyrazol-5-yl]urea;1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[3-(1,5-dimethylpyrazol-4-yl)-4-methyl-1-phenylpyrazol-5-yl]urea;1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-(4-methyl-1-phenyl-3-pyrimidin-5-ylpyrazol-5-yl)urea?
The InChIKey is HVCGYUXWIHMTMF-BZMRMRKUSA-N. The full InChI is InChI=1S/2C29H33F2N7O2.C28H29F2N7O2/c1-18-27(22-15-36(3)34-19(22)2)35-38(21-8-6-5-7-9-21)28(18)33-29(39)32-26-17-37(12-13-40-4)16-23(26)20-10-11-24(30)25(31)14-20;1-18-27(22-15-32-36(3)19(22)2)35-38(21-8-6-5-7-9-21)28(18)34-29(39)33-26-17-37(12-13-40-4)16-23(26)20-10-11-24(30)25(31)14-20;1-18-26(20-13-31-17-32-14-20)35-37(21-6-4-3-5-7-21)27(18)34-28(38)33-25-16-36(10-11-39-2)15-22(25)19-8-9-23(29)24(30)12-19/h5-11,14-15,23,26H,12-13,16-17H2,1-4H3,(H2,32,33,39);5-11,14-15,23,26H,12-13,16-17H2,1-4H3,(H2,33,34,39);3-9,12-14,17,22,25H,10-11,15-16H2,1-2H3,(H2,33,34,38)/t2*23-,26+;22-,25+/m000/s1.
What are the key properties of 1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[3-(1,3-dimethylpyrazol-4-yl)-4-methyl-1-phenylpyrazol-5-yl]urea;1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[3-(1,5-dimethylpyrazol-4-yl)-4-methyl-1-phenylpyrazol-5-yl]urea;1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-(4-methyl-1-phenyl-3-pyrimidin-5-ylpyrazol-5-yl)urea?
1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[3-(1,3-dimethylpyrazol-4-yl)-4-methyl-1-phenylpyrazol-5-yl]urea;1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[3-(1,5-dimethylpyrazol-4-yl)-4-methyl-1-phenylpyrazol-5-yl]urea;1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-(4-methyl-1-phenyl-3-pyrimidin-5-ylpyrazol-5-yl)urea has a molecular weight of 1632.83 g/mol, XLogP of 12.96, 24 rotatable bonds, 6 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[3-(1,3-dimethylpyrazol-4-yl)-4-methyl-1-phenylpyrazol-5-yl]urea;1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[3-(1,5-dimethylpyrazol-4-yl)-4-methyl-1-phenylpyrazol-5-yl]urea;1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-(4-methyl-1-phenyl-3-pyrimidin-5-ylpyrazol-5-yl)urea is sourced from PubChem (CID 158596519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).