1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[3-[1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]-4-methyl-1-phenylpyrazol-5-yl]urea

C35H37F2N7O3 — CID 71015432

IUPAC1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[3-[1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]-4-methyl-1-phenylpyrazol-5-yl]urea
SMILESCOCCN1C[C@@H](NC(=O)Nc2c(C)c(-c3cnn(Cc4ccc(OC)cc4)c3)nn2-c2ccccc2)[C@H](c2ccc(F)c(F)c2)C1
InChIInChI=1S/C35H37F2N7O3/c1-23-33(26-18-38-43(20-26)19-24-9-12-28(47-3)13-10-24)41-44(27-7-5-4-6-8-27)34(23)40-35(45)39-32-22-42(15-16-46-2)21-29(32)25-11-14-30(36)31(37)17-25/h4-14,17-18,20,29,32H,15-16,19,21-22H2,1-3H3,(H2,39,40,45)/t29-,32+/m0/s1
InChIKeyRKMYNHJPKFMLSN-BHDXBOSCSA-N
MW641.72 g/mol
LogP5.62
Rot. Bonds11

About 1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[3-[1-[(4-methoxyphenyl)methyl]pyrazol-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-[(4-methoxyphenyl)methyl]pyrazol-4-yl]-4-methyl-1-phenylpyrazol-5-yl]urea (PubChem CID 71015432) has the molecular formula C35H37F2N7O3 and a molecular weight of 641.72 g/mol. Its IUPAC name is 1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[3-[1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]-4-methyl-1-phenylpyrazol-5-yl]urea.

Molecular Properties

Compound Name1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[3-[1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]-4-methyl-1-phenylpyrazol-5-yl]urea
PubChem CID71015432
Molecular FormulaC35H37F2N7O3
Molecular Weight641.72 g/mol
Exact Mass641.29
IUPAC Name1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[3-[1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]-4-methyl-1-phenylpyrazol-5-yl]urea
SMILESCOCCN1C[C@@H](NC(=O)Nc2c(C)c(-c3cnn(Cc4ccc(OC)cc4)c3)nn2-c2ccccc2)[C@H](c2ccc(F)c(F)c2)C1
InChIInChI=1S/C35H37F2N7O3/c1-23-33(26-18-38-43(20-26)19-24-9-12-28(47-3)13-10-24)41-44(27-7-5-4-6-8-27)34(23)40-35(45)39-32-22-42(15-16-46-2)21-29(32)25-11-14-30(36)31(37)17-25/h4-14,17-18,20,29,32H,15-16,19,21-22H2,1-3H3,(H2,39,40,45)/t29-,32+/m0/s1
InChIKeyRKMYNHJPKFMLSN-BHDXBOSCSA-N
XLogP5.62
TPSA98.47 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500641.72
LogP ≤ 55.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[3-[1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]-4-methyl-1-phenylpyrazol-5-yl]urea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Pyrrolidinyl urea derivative 12
CID 71041077
US10640495, Example I-639
CID 135230381
US10323022, Example 311
CID 71041001
US10323022, Example 310
CID 71041009
US10323022, Example 348
CID 71041120
US10323022, Example 503
CID 71041125
US10323022, Example 106
CID 71041214
US10323022, Example 142
CID 71041384
US10351575, Example 12
CID 76072026
US9896435, Example 6
CID 76284966
US9896435, Example 8
CID 76284968
US10351575, Example 14
CID 90169127

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-[(4-methoxyphenyl)methyl]pyrazol-4-yl]-4-methyl-1-phenylpyrazol-5-yl]urea?
The IUPAC name of 1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[3-[1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]-4-methyl-1-phenylpyrazol-5-yl]urea (CID 71015432) is 1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[3-[1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]-4-methyl-1-phenylpyrazol-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-[(4-methoxyphenyl)methyl]pyrazol-4-yl]-4-methyl-1-phenylpyrazol-5-yl]urea?
The canonical SMILES for 1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[3-[1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]-4-methyl-1-phenylpyrazol-5-yl]urea is COCCN1C[C@@H](NC(=O)Nc2c(C)c(-c3cnn(Cc4ccc(OC)cc4)c3)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-[(4-methoxyphenyl)methyl]pyrazol-4-yl]-4-methyl-1-phenylpyrazol-5-yl]urea?
The InChIKey is RKMYNHJPKFMLSN-BHDXBOSCSA-N. The full InChI is InChI=1S/C35H37F2N7O3/c1-23-33(26-18-38-43(20-26)19-24-9-12-28(47-3)13-10-24)41-44(27-7-5-4-6-8-27)34(23)40-35(45)39-32-22-42(15-16-46-2)21-29(32)25-11-14-30(36)31(37)17-25/h4-14,17-18,20,29,32H,15-16,19,21-22H2,1-3H3,(H2,39,40,45)/t29-,32+/m0/s1.
What are the key properties of 1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[3-[1-[(4-methoxyphenyl)methyl]pyrazol-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-[(4-methoxyphenyl)methyl]pyrazol-4-yl]-4-methyl-1-phenylpyrazol-5-yl]urea has a molecular weight of 641.72 g/mol, XLogP of 5.62, 11 rotatable bonds, 2 hydrogen bond donors, and 8 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-[(4-methoxyphenyl)methyl]pyrazol-4-yl]-4-methyl-1-phenylpyrazol-5-yl]urea is sourced from PubChem (CID 71015432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).