N-[(1R,3S)-3-[(2,6-difluorophenyl)methyl]-3-hydroxycyclohexyl]-3-(2-methylindazol-5-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-5-carboxamide

C29H35F2N5O2 — CID 129010664

About N-[(1R,3S)-3-[(2,6-difluorophenyl)methyl]-3-hydroxycyclohexyl]-3-(2-methylindazol-5-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-5-carboxamide

N-[(1R,3S)-3-[(2,6-difluorophenyl)methyl]-3-hydroxycyclohexyl]-3-(2-methylindazol-5-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-5-carboxamide (PubChem CID 129010664) has the molecular formula C29H35F2N5O2 and a molecular weight of 523.63 g/mol. Its IUPAC name is N-[(1R,3S)-3-[(2,6-difluorophenyl)methyl]-3-hydroxycyclohexyl]-3-(2-methylindazol-5-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-5-carboxamide.

Molecular Properties

• Compound Name: N-[(1R,3S)-3-[(2,6-difluorophenyl)methyl]-3-hydroxycyclohexyl]-3-(2-methylindazol-5-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-5-carboxamide
• PubChem CID: 129010664
• Molecular Formula: C29H35F2N5O2
• Molecular Weight: 523.63 g/mol
• Exact Mass: 523.28
• IUPAC Name: N-[(1R,3S)-3-[(2,6-difluorophenyl)methyl]-3-hydroxycyclohexyl]-3-(2-methylindazol-5-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-5-carboxamide
• SMILES: Cn1cc2cc(C3NNC4CCC(C(=O)N[C@@H]5CCC[C@](O)(Cc6c(F)cccc6F)C5)CC43)ccc2n1
• InChI: InChI=1S/C29H35F2N5O2/c1-36-16-19-12-17(7-9-25(19)35-36)27-21-13-18(8-10-26(21)33-34-27)28(37)32-20-4-3-11-29(38,14-20)15-22-23(30)5-2-6-24(22)31/h2,5-7,9,12,16,18,20-21,26-27,33-34,38H,3-4,8,10-11,13-15H2,1H3,(H,32,37)/t18?,20-,21?,26?,27?,29-/m1/s1
• InChIKey: XRTVHTURNOTCRL-LAILGUFQSA-N
• XLogP: 3.82
• TPSA: 91.21 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	523.63
LogP ≤ 5	3.82
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[(1R,3S)-3-[(2,6-difluorophenyl)methyl]-3-hydroxycyclohexyl]-3-(2-methylindazol-5-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-5-carboxamide?

The IUPAC name of N-[(1R,3S)-3-[(2,6-difluorophenyl)methyl]-3-hydroxycyclohexyl]-3-(2-methylindazol-5-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-5-carboxamide (CID 129010664) is N-[(1R,3S)-3-[(2,6-difluorophenyl)methyl]-3-hydroxycyclohexyl]-3-(2-methylindazol-5-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-5-carboxamide.

What is the SMILES notation for N-[(1R,3S)-3-[(2,6-difluorophenyl)methyl]-3-hydroxycyclohexyl]-3-(2-methylindazol-5-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-5-carboxamide?

The canonical SMILES for N-[(1R,3S)-3-[(2,6-difluorophenyl)methyl]-3-hydroxycyclohexyl]-3-(2-methylindazol-5-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-5-carboxamide is Cn1cc2cc(C3NNC4CCC(C(=O)N[C@@H]5CCC[C@](O)(Cc6c(F)cccc6F)C5)CC43)ccc2n1.

What is the InChIKey of N-[(1R,3S)-3-[(2,6-difluorophenyl)methyl]-3-hydroxycyclohexyl]-3-(2-methylindazol-5-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-5-carboxamide?

The InChIKey is XRTVHTURNOTCRL-LAILGUFQSA-N. The full InChI is InChI=1S/C29H35F2N5O2/c1-36-16-19-12-17(7-9-25(19)35-36)27-21-13-18(8-10-26(21)33-34-27)28(37)32-20-4-3-11-29(38,14-20)15-22-23(30)5-2-6-24(22)31/h2,5-7,9,12,16,18,20-21,26-27,33-34,38H,3-4,8,10-11,13-15H2,1H3,(H,32,37)/t18?,20-,21?,26?,27?,29-/m1/s1.

What are the key properties of N-[(1R,3S)-3-[(2,6-difluorophenyl)methyl]-3-hydroxycyclohexyl]-3-(2-methylindazol-5-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-5-carboxamide?

N-[(1R,3S)-3-[(2,6-difluorophenyl)methyl]-3-hydroxycyclohexyl]-3-(2-methylindazol-5-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-5-carboxamide has a molecular weight of 523.63 g/mol, XLogP of 3.82, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1R,3S)-3-[(2,6-difluorophenyl)methyl]-3-hydroxycyclohexyl]-3-(2-methylindazol-5-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-5-carboxamide is sourced from PubChem (CID 129010664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).