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

C53H52F6N8O5 — CID 161103451

IUPAC4-[(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
SMILESCOC(=O)c1ccc([C@@H]2CC[C@@](O)(C(F)(F)F)Cc3c2c(-c2ccccn2)nn3C)c(C)c1.Cc1cc(C(=O)Nc2cccnc2C)ccc1[C@@H]1CC[C@@](O)(C(F)(F)F)Cc2c1c(-c1ccccn1)nn2C
InChIInChI=1S/C29H28F3N5O2.C24H24F3N3O3/c1-17-15-19(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;1-14-12-15(22(31)33-3)7-8-16(14)17-9-10-23(32,24(25,26)27)13-19-20(17)21(29-30(19)2)18-6-4-5-11-28-18/h4-10,13-15,21,39H,11-12,16H2,1-3H3,(H,35,38);4-8,11-12,17,32H,9-10,13H2,1-3H3/t21-,28-;17-,23-/m00/s1
InChIKeyUISVCPIMRPVUEV-IAYAWILSSA-N
MW995.04 g/mol
LogP9.85
Rot. Bonds7

About 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

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 (PubChem CID 161103451) has the molecular formula C53H52F6N8O5 and a molecular weight of 995.04 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-[(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
PubChem CID161103451
Molecular FormulaC53H52F6N8O5
Molecular Weight995.04 g/mol
Exact Mass994.40
IUPAC Name4-[(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
SMILESCOC(=O)c1ccc([C@@H]2CC[C@@](O)(C(F)(F)F)Cc3c2c(-c2ccccn2)nn3C)c(C)c1.Cc1cc(C(=O)Nc2cccnc2C)ccc1[C@@H]1CC[C@@](O)(C(F)(F)F)Cc2c1c(-c1ccccn1)nn2C
InChIInChI=1S/C29H28F3N5O2.C24H24F3N3O3/c1-17-15-19(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;1-14-12-15(22(31)33-3)7-8-16(14)17-9-10-23(32,24(25,26)27)13-19-20(17)21(29-30(19)2)18-6-4-5-11-28-18/h4-10,13-15,21,39H,11-12,16H2,1-3H3,(H,35,38);4-8,11-12,17,32H,9-10,13H2,1-3H3/t21-,28-;17-,23-/m00/s1
InChIKeyUISVCPIMRPVUEV-IAYAWILSSA-N
XLogP9.85
TPSA170.17 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds7
Heavy Atoms72
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500995.04
LogP ≤ 59.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Analyze 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 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
5''-(2-fluoro-5-(1-methyl-1H-pyrazol-3-yl)-4-(trifluoromethyl)benzamido)-6''-phenyl-[2,3''-bipyridine]-5-carboxylic acid
CID 118411513
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
rac-methyl 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-methylbenzoate
CID 90233532
rac-methyl 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-methylbenzoate
CID 90234048
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 90244321
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
Methyl 4-[7-hydroxy-1-methyl-3-pyridin-2-yl-7-(trifluoromethyl)-4,5,6,8-tetrahydrocyclohepta[c]pyrazol-4-yl]-3-methylbenzoate
CID 123279784
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
Methyl 4-[1-(cyclobutylmethyl)-7-hydroxy-3-pyridin-2-yl-7-(trifluoromethyl)-4,5,6,8-tetrahydrocyclohepta[c]pyrazol-4-yl]-3-methylbenzoate
CID 123630963
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COC(=O)c1ccc([C@@H]2CC[C@@](O)(C(F)(F)F)Cc3c2c(-c2ccccn2)nn3C)c(C)c1.Cc1cc(C(=O)Nc2cccnc2C)ccc1[C@@H]1CC[C@@](O)(C(F)(F)F)Cc2c1c(-c1ccccn1)nn2C.
What is the InChIKey of 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?
The InChIKey is UISVCPIMRPVUEV-IAYAWILSSA-N. The full InChI is InChI=1S/C29H28F3N5O2.C24H24F3N3O3/c1-17-15-19(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;1-14-12-15(22(31)33-3)7-8-16(14)17-9-10-23(32,24(25,26)27)13-19-20(17)21(29-30(19)2)18-6-4-5-11-28-18/h4-10,13-15,21,39H,11-12,16H2,1-3H3,(H,35,38);4-8,11-12,17,32H,9-10,13H2,1-3H3/t21-,28-;17-,23-/m00/s1.
What are the key properties of 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?
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 has a molecular weight of 995.04 g/mol, XLogP of 9.85, 7 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 161103451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).