[4-[(6S)-5-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]-2-(2,6-diethylphenyl)-6-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-2,5-difluorophenyl]urea

C32H31ClF5N5O — CID 139296237

IUPAC[4-[(6S)-5-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]-2-(2,6-diethylphenyl)-6-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-2,5-difluorophenyl]urea
SMILESCCc1cccc(CC)c1-n1nc2c(c1-c1cc(F)c(NC(N)=O)cc1F)CN(Cc1ccc(Cl)cc1C(F)(F)F)[C@@H](C)C2
InChIInChI=1S/C32H31ClF5N5O/c1-4-18-7-6-8-19(5-2)29(18)43-30(22-13-26(35)28(14-25(22)34)40-31(39)44)23-16-42(17(3)11-27(23)41-43)15-20-9-10-21(33)12-24(20)32(36,37)38/h6-10,12-14,17H,4-5,11,15-16H2,1-3H3,(H3,39,40,44)/t17-/m0/s1
InChIKeyOCLBPYAQNLVROH-KRWDZBQOSA-N
MW632.08 g/mol
LogP8.05
Rot. Bonds7

About [4-[(6S)-5-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]-2-(2,6-diethylphenyl)-6-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-2,5-difluorophenyl]urea

[4-[(6S)-5-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]-2-(2,6-diethylphenyl)-6-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-2,5-difluorophenyl]urea (PubChem CID 139296237) has the molecular formula C32H31ClF5N5O and a molecular weight of 632.08 g/mol. Its IUPAC name is [4-[(6S)-5-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]-2-(2,6-diethylphenyl)-6-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-2,5-difluorophenyl]urea.

Molecular Properties

Compound Name[4-[(6S)-5-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]-2-(2,6-diethylphenyl)-6-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-2,5-difluorophenyl]urea
PubChem CID139296237
Molecular FormulaC32H31ClF5N5O
Molecular Weight632.08 g/mol
Exact Mass631.21
IUPAC Name[4-[(6S)-5-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]-2-(2,6-diethylphenyl)-6-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-2,5-difluorophenyl]urea
SMILESCCc1cccc(CC)c1-n1nc2c(c1-c1cc(F)c(NC(N)=O)cc1F)CN(Cc1ccc(Cl)cc1C(F)(F)F)[C@@H](C)C2
InChIInChI=1S/C32H31ClF5N5O/c1-4-18-7-6-8-19(5-2)29(18)43-30(22-13-26(35)28(14-25(22)34)40-31(39)44)23-16-42(17(3)11-27(23)41-43)15-20-9-10-21(33)12-24(20)32(36,37)38/h6-10,12-14,17H,4-5,11,15-16H2,1-3H3,(H3,39,40,44)/t17-/m0/s1
InChIKeyOCLBPYAQNLVROH-KRWDZBQOSA-N
XLogP8.05
TPSA76.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500632.08
LogP ≤ 58.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze [4-[(6S)-5-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]-2-(2,6-diethylphenyl)-6-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-2,5-difluorophenyl]urea with MolForge

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Related Compounds

[4-[2-(2,6-diethylphenyl)-5-(2-methylbutan-2-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-2,5-difluorophenyl]urea
CID 138698532
N-[4-[5-[[2,4-bis(trifluoromethyl)phenyl]methyl]-2-(2,6-diethylphenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-2,5-difluorophenyl]formamide
CID 138698539
[4-[5-[[2,4-Bis(trifluoromethyl)phenyl]methyl]-2-(2,6-diethylphenyl)-6,6-dimethyl-4,7-dihydropyrazolo[4,3-c]pyridin-3-yl]-2,5-difluorophenyl]urea
CID 138698545
N-[4-[5-[[2,4-bis(trifluoromethyl)phenyl]methyl]-2-(2,6-diethylphenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-2,5-difluorophenyl]acetamide
CID 138698562
[4-[5-[[2,4-bis(trifluoromethyl)phenyl]methyl]-2-(2,6-diethylphenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-2,5-difluorophenyl]urea
CID 139296228
[4-[5-[[4-Chloro-2-(trifluoromethyl)phenyl]methyl]-2-(2,6-diethylphenyl)-6,6-dimethyl-4,7-dihydropyrazolo[4,3-c]pyridin-3-yl]-2,5-difluorophenyl]urea
CID 139296229
[4-[5-[(2-Chlorophenyl)methyl]-2-(2,6-diethylphenyl)-6,6-dimethyl-4,7-dihydropyrazolo[4,3-c]pyridin-3-yl]-2,5-difluorophenyl]urea
CID 139296235
[4-[5-[[2,5-Bis(trifluoromethyl)phenyl]methyl]-2-(2,6-diethylphenyl)-6,6-dimethyl-4,7-dihydropyrazolo[4,3-c]pyridin-3-yl]-2,5-difluorophenyl]urea
CID 139296236
[4-[5-[[5-Chloro-2-(trifluoromethyl)phenyl]methyl]-2-(2,6-diethylphenyl)-6,6-dimethyl-4,7-dihydropyrazolo[4,3-c]pyridin-3-yl]-2,5-difluorophenyl]urea
CID 139296238
[4-[2-(2,6-diethylphenyl)-5-[[4-methyl-2-(trifluoromethyl)phenyl]methyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-2,5-difluorophenyl]urea
CID 139296240
[4-[5-[[2-Chloro-4-(trifluoromethyl)phenyl]methyl]-2-(2,6-diethylphenyl)-6,6-dimethyl-4,7-dihydropyrazolo[4,3-c]pyridin-3-yl]-2,5-difluorophenyl]urea
CID 139296241
[4-[5-[[2,5-bis(trifluoromethyl)phenyl]methyl]-2-(2,6-diethylphenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-2,5-difluorophenyl]urea
CID 139296243

Frequently Asked Questions

What is the IUPAC name of [4-[(6S)-5-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]-2-(2,6-diethylphenyl)-6-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-2,5-difluorophenyl]urea?
The IUPAC name of [4-[(6S)-5-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]-2-(2,6-diethylphenyl)-6-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-2,5-difluorophenyl]urea (CID 139296237) is [4-[(6S)-5-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]-2-(2,6-diethylphenyl)-6-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-2,5-difluorophenyl]urea.
What is the SMILES notation for [4-[(6S)-5-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]-2-(2,6-diethylphenyl)-6-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-2,5-difluorophenyl]urea?
The canonical SMILES for [4-[(6S)-5-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]-2-(2,6-diethylphenyl)-6-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-2,5-difluorophenyl]urea is CCc1cccc(CC)c1-n1nc2c(c1-c1cc(F)c(NC(N)=O)cc1F)CN(Cc1ccc(Cl)cc1C(F)(F)F)[C@@H](C)C2.
What is the InChIKey of [4-[(6S)-5-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]-2-(2,6-diethylphenyl)-6-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-2,5-difluorophenyl]urea?
The InChIKey is OCLBPYAQNLVROH-KRWDZBQOSA-N. The full InChI is InChI=1S/C32H31ClF5N5O/c1-4-18-7-6-8-19(5-2)29(18)43-30(22-13-26(35)28(14-25(22)34)40-31(39)44)23-16-42(17(3)11-27(23)41-43)15-20-9-10-21(33)12-24(20)32(36,37)38/h6-10,12-14,17H,4-5,11,15-16H2,1-3H3,(H3,39,40,44)/t17-/m0/s1.
What are the key properties of [4-[(6S)-5-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]-2-(2,6-diethylphenyl)-6-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-2,5-difluorophenyl]urea?
[4-[(6S)-5-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]-2-(2,6-diethylphenyl)-6-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-2,5-difluorophenyl]urea has a molecular weight of 632.08 g/mol, XLogP of 8.05, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(6S)-5-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]-2-(2,6-diethylphenyl)-6-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-2,5-difluorophenyl]urea is sourced from PubChem (CID 139296237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).