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

C28H30F3N3O3 — CID 144648201

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

methyl 4-[(4S,7S)-1-(cyclobutylmethyl)-7-hydroxy-3-pyridin-2-yl-7-(trifluoromethyl)-4,5,6,8-tetrahydrocyclohepta[c]pyrazol-4-yl]-3-methylbenzoate (PubChem CID 144648201) has the molecular formula C28H30F3N3O3 and a molecular weight of 513.56 g/mol. Its IUPAC name is methyl 4-[(4S,7S)-1-(cyclobutylmethyl)-7-hydroxy-3-pyridin-2-yl-7-(trifluoromethyl)-4,5,6,8-tetrahydrocyclohepta[c]pyrazol-4-yl]-3-methylbenzoate.

Molecular Properties

• Compound Name: methyl 4-[(4S,7S)-1-(cyclobutylmethyl)-7-hydroxy-3-pyridin-2-yl-7-(trifluoromethyl)-4,5,6,8-tetrahydrocyclohepta[c]pyrazol-4-yl]-3-methylbenzoate
• PubChem CID: 144648201
• Molecular Formula: C28H30F3N3O3
• Molecular Weight: 513.56 g/mol
• Exact Mass: 513.22
• IUPAC Name: methyl 4-[(4S,7S)-1-(cyclobutylmethyl)-7-hydroxy-3-pyridin-2-yl-7-(trifluoromethyl)-4,5,6,8-tetrahydrocyclohepta[c]pyrazol-4-yl]-3-methylbenzoate
• SMILES: COC(=O)c1ccc([C@@H]2CC[C@@](O)(C(F)(F)F)Cc3c2c(-c2ccccn2)nn3CC2CCC2)c(C)c1
• InChI: InChI=1S/C28H30F3N3O3/c1-17-14-19(26(35)37-2)9-10-20(17)21-11-12-27(36,28(29,30)31)15-23-24(21)25(22-8-3-4-13-32-22)33-34(23)16-18-6-5-7-18/h3-4,8-10,13-14,18,21,36H,5-7,11-12,15-16H2,1-2H3/t21-,27-/m0/s1
• InChIKey: UTEXXBLRTXSIPX-IDISGSTGSA-N
• XLogP: 5.60
• TPSA: 77.24 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	513.56
LogP ≤ 5	5.60
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(4S,7S)-1-(cyclobutylmethyl)-7-hydroxy-3-pyridin-2-yl-7-(trifluoromethyl)-4,5,6,8-tetrahydrocyclohepta[c]pyrazol-4-yl]-3-methylbenzoate?

The IUPAC name of methyl 4-[(4S,7S)-1-(cyclobutylmethyl)-7-hydroxy-3-pyridin-2-yl-7-(trifluoromethyl)-4,5,6,8-tetrahydrocyclohepta[c]pyrazol-4-yl]-3-methylbenzoate (CID 144648201) is methyl 4-[(4S,7S)-1-(cyclobutylmethyl)-7-hydroxy-3-pyridin-2-yl-7-(trifluoromethyl)-4,5,6,8-tetrahydrocyclohepta[c]pyrazol-4-yl]-3-methylbenzoate.

What is the SMILES notation for methyl 4-[(4S,7S)-1-(cyclobutylmethyl)-7-hydroxy-3-pyridin-2-yl-7-(trifluoromethyl)-4,5,6,8-tetrahydrocyclohepta[c]pyrazol-4-yl]-3-methylbenzoate?

The canonical SMILES for methyl 4-[(4S,7S)-1-(cyclobutylmethyl)-7-hydroxy-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)nn3CC2CCC2)c(C)c1.

What is the InChIKey of methyl 4-[(4S,7S)-1-(cyclobutylmethyl)-7-hydroxy-3-pyridin-2-yl-7-(trifluoromethyl)-4,5,6,8-tetrahydrocyclohepta[c]pyrazol-4-yl]-3-methylbenzoate?

The InChIKey is UTEXXBLRTXSIPX-IDISGSTGSA-N. The full InChI is InChI=1S/C28H30F3N3O3/c1-17-14-19(26(35)37-2)9-10-20(17)21-11-12-27(36,28(29,30)31)15-23-24(21)25(22-8-3-4-13-32-22)33-34(23)16-18-6-5-7-18/h3-4,8-10,13-14,18,21,36H,5-7,11-12,15-16H2,1-2H3/t21-,27-/m0/s1.

What are the key properties of methyl 4-[(4S,7S)-1-(cyclobutylmethyl)-7-hydroxy-3-pyridin-2-yl-7-(trifluoromethyl)-4,5,6,8-tetrahydrocyclohepta[c]pyrazol-4-yl]-3-methylbenzoate?

methyl 4-[(4S,7S)-1-(cyclobutylmethyl)-7-hydroxy-3-pyridin-2-yl-7-(trifluoromethyl)-4,5,6,8-tetrahydrocyclohepta[c]pyrazol-4-yl]-3-methylbenzoate has a molecular weight of 513.56 g/mol, XLogP of 5.60, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-[(4S,7S)-1-(cyclobutylmethyl)-7-hydroxy-3-pyridin-2-yl-7-(trifluoromethyl)-4,5,6,8-tetrahydrocyclohepta[c]pyrazol-4-yl]-3-methylbenzoate is sourced from PubChem (CID 144648201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).