4-[(4S,7S)-1-(cyclobutylmethyl)-7-hydroxy-3-pyridin-2-yl-7-(trifluoromethyl)-4,5,6,8-tetrahydrocyclohepta[c]pyrazol-4-yl]-3-methyl-N-(2-methyl-3-pyridinyl)benzamide

C33H34F3N5O2 — CID 144648154

IUPAC4-[(4S,7S)-1-(cyclobutylmethyl)-7-hydroxy-3-pyridin-2-yl-7-(trifluoromethyl)-4,5,6,8-tetrahydrocyclohepta[c]pyrazol-4-yl]-3-methyl-N-(2-methyl-3-pyridinyl)benzamide
SMILESCc1cc(C(=O)Nc2cccnc2C)ccc1[C@@H]1CC[C@@](O)(C(F)(F)F)Cc2c1c(-c1ccccn1)nn2CC1CCC1
InChIInChI=1S/C33H34F3N5O2/c1-20-17-23(31(42)39-26-10-6-16-37-21(26)2)11-12-24(20)25-13-14-32(43,33(34,35)36)18-28-29(25)30(27-9-3-4-15-38-27)40-41(28)19-22-7-5-8-22/h3-4,6,9-12,15-17,22,25,43H,5,7-8,13-14,18-19H2,1-2H3,(H,39,42)/t25-,32-/m0/s1
InChIKeyCWXOFCWDHOXKKX-UKJJDJLKSA-N
MW589.66 g/mol
LogP6.77
Rot. Bonds6

About 4-[(4S,7S)-1-(cyclobutylmethyl)-7-hydroxy-3-pyridin-2-yl-7-(trifluoromethyl)-4,5,6,8-tetrahydrocyclohepta[c]pyrazol-4-yl]-3-methyl-N-(2-methyl-3-pyridinyl)benzamide

4-[(4S,7S)-1-(cyclobutylmethyl)-7-hydroxy-3-pyridin-2-yl-7-(trifluoromethyl)-4,5,6,8-tetrahydrocyclohepta[c]pyrazol-4-yl]-3-methyl-N-(2-methyl-3-pyridinyl)benzamide (PubChem CID 144648154) has the molecular formula C33H34F3N5O2 and a molecular weight of 589.66 g/mol. Its IUPAC name is 4-[(4S,7S)-1-(cyclobutylmethyl)-7-hydroxy-3-pyridin-2-yl-7-(trifluoromethyl)-4,5,6,8-tetrahydrocyclohepta[c]pyrazol-4-yl]-3-methyl-N-(2-methyl-3-pyridinyl)benzamide.

Molecular Properties

Compound Name4-[(4S,7S)-1-(cyclobutylmethyl)-7-hydroxy-3-pyridin-2-yl-7-(trifluoromethyl)-4,5,6,8-tetrahydrocyclohepta[c]pyrazol-4-yl]-3-methyl-N-(2-methyl-3-pyridinyl)benzamide
PubChem CID144648154
Molecular FormulaC33H34F3N5O2
Molecular Weight589.66 g/mol
Exact Mass589.27
IUPAC Name4-[(4S,7S)-1-(cyclobutylmethyl)-7-hydroxy-3-pyridin-2-yl-7-(trifluoromethyl)-4,5,6,8-tetrahydrocyclohepta[c]pyrazol-4-yl]-3-methyl-N-(2-methyl-3-pyridinyl)benzamide
SMILESCc1cc(C(=O)Nc2cccnc2C)ccc1[C@@H]1CC[C@@](O)(C(F)(F)F)Cc2c1c(-c1ccccn1)nn2CC1CCC1
InChIInChI=1S/C33H34F3N5O2/c1-20-17-23(31(42)39-26-10-6-16-37-21(26)2)11-12-24(20)25-13-14-32(43,33(34,35)36)18-28-29(25)30(27-9-3-4-15-38-27)40-41(28)19-22-7-5-8-22/h3-4,6,9-12,15-17,22,25,43H,5,7-8,13-14,18-19H2,1-2H3,(H,39,42)/t25-,32-/m0/s1
InChIKeyCWXOFCWDHOXKKX-UKJJDJLKSA-N
XLogP6.77
TPSA92.93 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500589.66
LogP ≤ 56.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 4-[(4S,7S)-1-(cyclobutylmethyl)-7-hydroxy-3-pyridin-2-yl-7-(trifluoromethyl)-4,5,6,8-tetrahydrocyclohepta[c]pyrazol-4-yl]-3-methyl-N-(2-methyl-3-pyridinyl)benzamide with MolForge

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Related Compounds

2-fluoro-N-(5-(2-hydroxypropan-2-yl)-6''-phenyl-[2,3''-bipyridin]-5''-yl)-5-(1-methyl-1H-pyrazol-3-yl)-4-(trifluoromethyl)benzamide
CID 118393551
N-(6-glycyl-2-phenyl-5,6,7,8-tetrahydro-1,6-naphthyridin-3-yl)-3-(1-methyl-1H-pyrazol-3-yl)-4-(trifluoromethyl)benzamide
CID 118393697
3-(1-methylpyrazol-3-yl)-N-(6-oxo-2-phenyl-7,8-dihydro-5H-1,7-naphthyridin-3-yl)-4-(trifluoromethyl)benzamide
CID 118393365
N-(6-(2-hydroxypropan-2-yl)-2-phenylpyridin-3-yl)-3-(1-methyl-1H-pyrazol-3-yl)-4-(trifluoromethyl)benzamide
CID 118393469
N-[6-(2-amino-2-oxoethyl)-2-phenyl-7,8-dihydro-5H-1,6-naphthyridin-3-yl]-3-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide
CID 118393473
N-(6-(2-hydroxyethyl)-2-phenyl-5,6,7,8-tetrahydro-1,6-naphthyridin-3-yl)-3-(1-methyl-1H-pyrazol-3-yl)-4-(trifluoromethyl)benzamide
CID 118393702
2-fluoro-5-(1-methyl-1H-pyrazol-3-yl)-N-(2-phenyl-5,6,7,8-tetrahydro-1,6-naphthyridin-3-yl)-4-(trifluoromethyl)benzamide
CID 118411442
5''-(2-fluoro-5-(1-methyl-1H-pyrazol-3-yl)-4-(trifluoromethyl)benzamido)-6''-phenyl-[2,3''-bipyridine]-5-carboxylic acid
CID 118411513
TrkA-IN-3
CID 166176996
N-[1-[1-[2,4-bis(trifluoromethyl)phenyl]ethyl]pyrazol-4-yl]-5-pyridin-2-ylpyridine-2-carboxamide
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(E)-N-(7-(2-hydroxypropan-2-yl)-1,5-naphthyridin-3-yl)-2-methyl-4-(3,3,3-trifluoroprop-1-enyl)benzamide
CID 24803063
N-[7-(2-hydroxypropan-2-yl)-1,5-naphthyridin-3-yl]-2-methyl-4-(3,3,3-trifluoroprop-1-enyl)benzamide
CID 68702263

Frequently Asked Questions

What is the IUPAC name of 4-[(4S,7S)-1-(cyclobutylmethyl)-7-hydroxy-3-pyridin-2-yl-7-(trifluoromethyl)-4,5,6,8-tetrahydrocyclohepta[c]pyrazol-4-yl]-3-methyl-N-(2-methyl-3-pyridinyl)benzamide?
The IUPAC name of 4-[(4S,7S)-1-(cyclobutylmethyl)-7-hydroxy-3-pyridin-2-yl-7-(trifluoromethyl)-4,5,6,8-tetrahydrocyclohepta[c]pyrazol-4-yl]-3-methyl-N-(2-methyl-3-pyridinyl)benzamide (CID 144648154) is 4-[(4S,7S)-1-(cyclobutylmethyl)-7-hydroxy-3-pyridin-2-yl-7-(trifluoromethyl)-4,5,6,8-tetrahydrocyclohepta[c]pyrazol-4-yl]-3-methyl-N-(2-methyl-3-pyridinyl)benzamide.
What is the SMILES notation for 4-[(4S,7S)-1-(cyclobutylmethyl)-7-hydroxy-3-pyridin-2-yl-7-(trifluoromethyl)-4,5,6,8-tetrahydrocyclohepta[c]pyrazol-4-yl]-3-methyl-N-(2-methyl-3-pyridinyl)benzamide?
The canonical SMILES for 4-[(4S,7S)-1-(cyclobutylmethyl)-7-hydroxy-3-pyridin-2-yl-7-(trifluoromethyl)-4,5,6,8-tetrahydrocyclohepta[c]pyrazol-4-yl]-3-methyl-N-(2-methyl-3-pyridinyl)benzamide is Cc1cc(C(=O)Nc2cccnc2C)ccc1[C@@H]1CC[C@@](O)(C(F)(F)F)Cc2c1c(-c1ccccn1)nn2CC1CCC1.
What is the InChIKey of 4-[(4S,7S)-1-(cyclobutylmethyl)-7-hydroxy-3-pyridin-2-yl-7-(trifluoromethyl)-4,5,6,8-tetrahydrocyclohepta[c]pyrazol-4-yl]-3-methyl-N-(2-methyl-3-pyridinyl)benzamide?
The InChIKey is CWXOFCWDHOXKKX-UKJJDJLKSA-N. The full InChI is InChI=1S/C33H34F3N5O2/c1-20-17-23(31(42)39-26-10-6-16-37-21(26)2)11-12-24(20)25-13-14-32(43,33(34,35)36)18-28-29(25)30(27-9-3-4-15-38-27)40-41(28)19-22-7-5-8-22/h3-4,6,9-12,15-17,22,25,43H,5,7-8,13-14,18-19H2,1-2H3,(H,39,42)/t25-,32-/m0/s1.
What are the key properties of 4-[(4S,7S)-1-(cyclobutylmethyl)-7-hydroxy-3-pyridin-2-yl-7-(trifluoromethyl)-4,5,6,8-tetrahydrocyclohepta[c]pyrazol-4-yl]-3-methyl-N-(2-methyl-3-pyridinyl)benzamide?
4-[(4S,7S)-1-(cyclobutylmethyl)-7-hydroxy-3-pyridin-2-yl-7-(trifluoromethyl)-4,5,6,8-tetrahydrocyclohepta[c]pyrazol-4-yl]-3-methyl-N-(2-methyl-3-pyridinyl)benzamide has a molecular weight of 589.66 g/mol, XLogP of 6.77, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4S,7S)-1-(cyclobutylmethyl)-7-hydroxy-3-pyridin-2-yl-7-(trifluoromethyl)-4,5,6,8-tetrahydrocyclohepta[c]pyrazol-4-yl]-3-methyl-N-(2-methyl-3-pyridinyl)benzamide is sourced from PubChem (CID 144648154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).