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

C58H56F6N10O4 — CID 159055679

IUPAC4-[(4R,7S)-7-hydroxy-1-methyl-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)-7-hydroxy-1-methyl-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)nn2C.Cc1cc(C(=O)Nc2cccnc2C)ccc1[C@H]1CC[C@@](O)(C(F)(F)F)Cc2c1c(-c1ccccn1)nn2C
InChIInChI=1S/2C29H28F3N5O2/c2*1-17-15-19(27(38)35-22-8-6-14-33-18(22)2)9-10-20(17)21-11-12-28(39,29(30,31)32)16-24-25(21)26(36-37(24)3)23-7-4-5-13-34-23/h2*4-10,13-15,21,39H,11-12,16H2,1-3H3,(H,35,38)/t21-,28+;21-,28-/m10/s1
InChIKeyJXVDVJCIFTZEIM-IPMMKQNWSA-N
MW1071.14 g/mol
LogP11.02
Rot. Bonds8

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

4-[(4R,7S)-7-hydroxy-1-methyl-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)-7-hydroxy-1-methyl-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 159055679) has the molecular formula C58H56F6N10O4 and a molecular weight of 1071.14 g/mol. Its IUPAC name is 4-[(4R,7S)-7-hydroxy-1-methyl-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)-7-hydroxy-1-methyl-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-[(4R,7S)-7-hydroxy-1-methyl-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)-7-hydroxy-1-methyl-3-pyridin-2-yl-7-(trifluoromethyl)-4,5,6,8-tetrahydrocyclohepta[c]pyrazol-4-yl]-3-methyl-N-(2-methyl-3-pyridinyl)benzamide
PubChem CID159055679
Molecular FormulaC58H56F6N10O4
Molecular Weight1071.14 g/mol
Exact Mass1070.44
IUPAC Name4-[(4R,7S)-7-hydroxy-1-methyl-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)-7-hydroxy-1-methyl-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)nn2C.Cc1cc(C(=O)Nc2cccnc2C)ccc1[C@H]1CC[C@@](O)(C(F)(F)F)Cc2c1c(-c1ccccn1)nn2C
InChIInChI=1S/2C29H28F3N5O2/c2*1-17-15-19(27(38)35-22-8-6-14-33-18(22)2)9-10-20(17)21-11-12-28(39,29(30,31)32)16-24-25(21)26(36-37(24)3)23-7-4-5-13-34-23/h2*4-10,13-15,21,39H,11-12,16H2,1-3H3,(H,35,38)/t21-,28+;21-,28-/m10/s1
InChIKeyJXVDVJCIFTZEIM-IPMMKQNWSA-N
XLogP11.02
TPSA185.86 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms78
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001071.14
LogP ≤ 511.02
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Analyze 4-[(4R,7S)-7-hydroxy-1-methyl-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)-7-hydroxy-1-methyl-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
rac-4-((4R,7R)-7-hydroxy-1-methyl-3-(pyridin-2-yl)-7-(trifluoromethyl)-1,4,5,6,7,8-hexahydrocyclohepta[c]pyrazol-4-yl)-3-methyl-N-(2-methylpyridin-3-yl)benzamide
CID 90233214
rac-4-((4R,7S)-7-hydroxy-1-methyl-3-(pyridin-2-yl)-7-(trifluoromethyl)-1,4,5,6,7,8-hexahydrocyclohepta[c]pyrazol-4-yl)-3-methyl-N-(2-methylpyridin-3-yl)benzamide
CID 90233275
4-[(4S,7S)-7-hydroxy-1-methyl-3-pyridin-2-yl-7-(trifluoromethyl)-4,5,6,8-tetrahydrocyclohepta[c]pyrazol-4-yl]-3-methyl-N-(2-methylpyridin-3-yl)benzamide
CID 90244322
4-[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 123597516
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-methylpyridin-3-yl)benzamide
CID 144648154
methyl 4-[(4R,7S)-7-hydroxy-1-methyl-3-pyridin-2-yl-7-(trifluoromethyl)-4,5,6,8-tetrahydrocyclohepta[c]pyrazol-4-yl]-3-methylbenzoate;methyl 4-[(4S,7S)-7-hydroxy-1-methyl-3-pyridin-2-yl-7-(trifluoromethyl)-4,5,6,8-tetrahydrocyclohepta[c]pyrazol-4-yl]-3-methylbenzoate;methyl 3-methyl-4-(1-methyl-7-oxo-3-pyridin-2-yl-4,5,6,8-tetrahydrocyclohepta[c]pyrazol-4-yl)benzoate
CID 158590498
4-[(4S,7S)-7-hydroxy-1-methyl-3-pyridin-2-yl-7-(trifluoromethyl)-4,5,6,8-tetrahydrocyclohepta[c]pyrazol-4-yl]-3-methyl-N-(2-methyl-3-pyridinyl)benzamide;methyl 4-[(4S,7S)-7-hydroxy-1-methyl-3-pyridin-2-yl-7-(trifluoromethyl)-4,5,6,8-tetrahydrocyclohepta[c]pyrazol-4-yl]-3-methylbenzoate
CID 161103451
4-[(4R,7S)-7-hydroxy-1-methyl-3-pyridin-2-yl-7-(trifluoromethyl)-4,5,6,8-tetrahydrocyclohepta[c]pyrazol-4-yl]-3-methyl-N-(2-methyl-3-pyridinyl)benzamide;methyl 4-[(4R,7S)-7-hydroxy-1-methyl-3-pyridin-2-yl-7-(trifluoromethyl)-4,5,6,8-tetrahydrocyclohepta[c]pyrazol-4-yl]-3-methylbenzoate
CID 161103452

Frequently Asked Questions

What is the IUPAC name of 4-[(4R,7S)-7-hydroxy-1-methyl-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)-7-hydroxy-1-methyl-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-[(4R,7S)-7-hydroxy-1-methyl-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)-7-hydroxy-1-methyl-3-pyridin-2-yl-7-(trifluoromethyl)-4,5,6,8-tetrahydrocyclohepta[c]pyrazol-4-yl]-3-methyl-N-(2-methyl-3-pyridinyl)benzamide (CID 159055679) is 4-[(4R,7S)-7-hydroxy-1-methyl-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)-7-hydroxy-1-methyl-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-[(4R,7S)-7-hydroxy-1-methyl-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)-7-hydroxy-1-methyl-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-[(4R,7S)-7-hydroxy-1-methyl-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)-7-hydroxy-1-methyl-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)nn2C.Cc1cc(C(=O)Nc2cccnc2C)ccc1[C@H]1CC[C@@](O)(C(F)(F)F)Cc2c1c(-c1ccccn1)nn2C.
What is the InChIKey of 4-[(4R,7S)-7-hydroxy-1-methyl-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)-7-hydroxy-1-methyl-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 JXVDVJCIFTZEIM-IPMMKQNWSA-N. The full InChI is InChI=1S/2C29H28F3N5O2/c2*1-17-15-19(27(38)35-22-8-6-14-33-18(22)2)9-10-20(17)21-11-12-28(39,29(30,31)32)16-24-25(21)26(36-37(24)3)23-7-4-5-13-34-23/h2*4-10,13-15,21,39H,11-12,16H2,1-3H3,(H,35,38)/t21-,28+;21-,28-/m10/s1.
What are the key properties of 4-[(4R,7S)-7-hydroxy-1-methyl-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)-7-hydroxy-1-methyl-3-pyridin-2-yl-7-(trifluoromethyl)-4,5,6,8-tetrahydrocyclohepta[c]pyrazol-4-yl]-3-methyl-N-(2-methyl-3-pyridinyl)benzamide?
4-[(4R,7S)-7-hydroxy-1-methyl-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)-7-hydroxy-1-methyl-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 1071.14 g/mol, XLogP of 11.02, 8 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4R,7S)-7-hydroxy-1-methyl-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)-7-hydroxy-1-methyl-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 159055679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).