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

C29H28F3N5O2 — CID 90244322

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
SMILESCc1cc(C(=O)Nc2cccnc2C)ccc1[C@@H]1CC[C@@](O)(C(F)(F)F)Cc2c1c(-c1ccccn1)nn2C
InChIInChI=1S/C29H28F3N5O2/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/h4-10,13-15,21,39H,11-12,16H2,1-3H3,(H,35,38)/t21-,28-/m0/s1
InChIKeyOLQJFQTWFLDLLC-KMRXNPHXSA-N
MW535.57 g/mol
LogP5.51
Rot. Bonds4

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

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 90244322) has the molecular formula C29H28F3N5O2 and a molecular weight of 535.57 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.

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
PubChem CID90244322
Molecular FormulaC29H28F3N5O2
Molecular Weight535.57 g/mol
Exact Mass535.22
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
SMILESCc1cc(C(=O)Nc2cccnc2C)ccc1[C@@H]1CC[C@@](O)(C(F)(F)F)Cc2c1c(-c1ccccn1)nn2C
InChIInChI=1S/C29H28F3N5O2/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/h4-10,13-15,21,39H,11-12,16H2,1-3H3,(H,35,38)/t21-,28-/m0/s1
InChIKeyOLQJFQTWFLDLLC-KMRXNPHXSA-N
XLogP5.51
TPSA92.93 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.57
LogP ≤ 55.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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 with MolForge

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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?
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 (CID 90244322) 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.
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?
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 is 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?
The InChIKey is OLQJFQTWFLDLLC-KMRXNPHXSA-N. The full InChI is InChI=1S/C29H28F3N5O2/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/h4-10,13-15,21,39H,11-12,16H2,1-3H3,(H,35,38)/t21-,28-/m0/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?
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 535.57 g/mol, XLogP of 5.51, 4 rotatable bonds, 2 hydrogen bond donors, and 6 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 is sourced from PubChem (CID 90244322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).