1-[(3S,4R)-1-[(2-chloro-1,3-thiazol-4-yl)methyl]-4-(3,4-difluorophenyl)pyrrolidin-3-yl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea

C29H27ClF2N8OS — CID 130359414

IUPAC1-[(3S,4R)-1-[(2-chloro-1,3-thiazol-4-yl)methyl]-4-(3,4-difluorophenyl)pyrrolidin-3-yl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea
SMILESCc1c(-c2cnn(C)c2)nn(-c2ccccc2)c1NC(=O)N[C@@H]1CN(Cc2csc(Cl)n2)C[C@H]1c1ccc(F)c(F)c1
InChIInChI=1S/C29H27ClF2N8OS/c1-17-26(19-11-33-38(2)12-19)37-40(21-6-4-3-5-7-21)27(17)36-29(41)35-25-15-39(13-20-16-42-28(30)34-20)14-22(25)18-8-9-23(31)24(32)10-18/h3-12,16,22,25H,13-15H2,1-2H3,(H2,35,36,41)/t22-,25+/m0/s1
InChIKeyIELPPNPQCFGLNC-WIOPSUGQSA-N
MW609.11 g/mol
LogP5.76
Rot. Bonds7

About 1-[(3S,4R)-1-[(2-chloro-1,3-thiazol-4-yl)methyl]-4-(3,4-difluorophenyl)pyrrolidin-3-yl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea

1-[(3S,4R)-1-[(2-chloro-1,3-thiazol-4-yl)methyl]-4-(3,4-difluorophenyl)pyrrolidin-3-yl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea (PubChem CID 130359414) has the molecular formula C29H27ClF2N8OS and a molecular weight of 609.11 g/mol. Its IUPAC name is 1-[(3S,4R)-1-[(2-chloro-1,3-thiazol-4-yl)methyl]-4-(3,4-difluorophenyl)pyrrolidin-3-yl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea.

Molecular Properties

Compound Name1-[(3S,4R)-1-[(2-chloro-1,3-thiazol-4-yl)methyl]-4-(3,4-difluorophenyl)pyrrolidin-3-yl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea
PubChem CID130359414
Molecular FormulaC29H27ClF2N8OS
Molecular Weight609.11 g/mol
Exact Mass608.17
IUPAC Name1-[(3S,4R)-1-[(2-chloro-1,3-thiazol-4-yl)methyl]-4-(3,4-difluorophenyl)pyrrolidin-3-yl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea
SMILESCc1c(-c2cnn(C)c2)nn(-c2ccccc2)c1NC(=O)N[C@@H]1CN(Cc2csc(Cl)n2)C[C@H]1c1ccc(F)c(F)c1
InChIInChI=1S/C29H27ClF2N8OS/c1-17-26(19-11-33-38(2)12-19)37-40(21-6-4-3-5-7-21)27(17)36-29(41)35-25-15-39(13-20-16-42-28(30)34-20)14-22(25)18-8-9-23(31)24(32)10-18/h3-12,16,22,25H,13-15H2,1-2H3,(H2,35,36,41)/t22-,25+/m0/s1
InChIKeyIELPPNPQCFGLNC-WIOPSUGQSA-N
XLogP5.76
TPSA92.90 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500609.11
LogP ≤ 55.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 1-[(3S,4R)-1-[(2-chloro-1,3-thiazol-4-yl)methyl]-4-(3,4-difluorophenyl)pyrrolidin-3-yl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea with MolForge

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Related Compounds

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US10323022, Example 252
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Frequently Asked Questions

What is the IUPAC name of 1-[(3S,4R)-1-[(2-chloro-1,3-thiazol-4-yl)methyl]-4-(3,4-difluorophenyl)pyrrolidin-3-yl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea?
The IUPAC name of 1-[(3S,4R)-1-[(2-chloro-1,3-thiazol-4-yl)methyl]-4-(3,4-difluorophenyl)pyrrolidin-3-yl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea (CID 130359414) is 1-[(3S,4R)-1-[(2-chloro-1,3-thiazol-4-yl)methyl]-4-(3,4-difluorophenyl)pyrrolidin-3-yl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea.
What is the SMILES notation for 1-[(3S,4R)-1-[(2-chloro-1,3-thiazol-4-yl)methyl]-4-(3,4-difluorophenyl)pyrrolidin-3-yl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea?
The canonical SMILES for 1-[(3S,4R)-1-[(2-chloro-1,3-thiazol-4-yl)methyl]-4-(3,4-difluorophenyl)pyrrolidin-3-yl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea is Cc1c(-c2cnn(C)c2)nn(-c2ccccc2)c1NC(=O)N[C@@H]1CN(Cc2csc(Cl)n2)C[C@H]1c1ccc(F)c(F)c1.
What is the InChIKey of 1-[(3S,4R)-1-[(2-chloro-1,3-thiazol-4-yl)methyl]-4-(3,4-difluorophenyl)pyrrolidin-3-yl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea?
The InChIKey is IELPPNPQCFGLNC-WIOPSUGQSA-N. The full InChI is InChI=1S/C29H27ClF2N8OS/c1-17-26(19-11-33-38(2)12-19)37-40(21-6-4-3-5-7-21)27(17)36-29(41)35-25-15-39(13-20-16-42-28(30)34-20)14-22(25)18-8-9-23(31)24(32)10-18/h3-12,16,22,25H,13-15H2,1-2H3,(H2,35,36,41)/t22-,25+/m0/s1.
What are the key properties of 1-[(3S,4R)-1-[(2-chloro-1,3-thiazol-4-yl)methyl]-4-(3,4-difluorophenyl)pyrrolidin-3-yl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea?
1-[(3S,4R)-1-[(2-chloro-1,3-thiazol-4-yl)methyl]-4-(3,4-difluorophenyl)pyrrolidin-3-yl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea has a molecular weight of 609.11 g/mol, XLogP of 5.76, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S,4R)-1-[(2-chloro-1,3-thiazol-4-yl)methyl]-4-(3,4-difluorophenyl)pyrrolidin-3-yl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea is sourced from PubChem (CID 130359414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).