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

C27H34F2N4O2 — CID 76527400

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

N-[3-[(2,6-difluorophenyl)methyl]-3-hydroxycyclohexyl]-3-(2-methyl-4-pyridinyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-5-carboxamide (PubChem CID 76527400) has the molecular formula C27H34F2N4O2 and a molecular weight of 484.59 g/mol. Its IUPAC name is N-[3-[(2,6-difluorophenyl)methyl]-3-hydroxycyclohexyl]-3-(2-methyl-4-pyridinyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-5-carboxamide.

Molecular Properties

• Compound Name: N-[3-[(2,6-difluorophenyl)methyl]-3-hydroxycyclohexyl]-3-(2-methyl-4-pyridinyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-5-carboxamide
• PubChem CID: 76527400
• Molecular Formula: C27H34F2N4O2
• Molecular Weight: 484.59 g/mol
• Exact Mass: 484.26
• IUPAC Name: N-[3-[(2,6-difluorophenyl)methyl]-3-hydroxycyclohexyl]-3-(2-methyl-4-pyridinyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-5-carboxamide
• SMILES: Cc1cc(C2NNC3CCC(C(=O)NC4CCCC(O)(Cc5c(F)cccc5F)C4)CC32)ccn1
• InChI: InChI=1S/C27H34F2N4O2/c1-16-12-17(9-11-30-16)25-20-13-18(7-8-24(20)32-33-25)26(34)31-19-4-3-10-27(35,14-19)15-21-22(28)5-2-6-23(21)29/h2,5-6,9,11-12,18-20,24-25,32-33,35H,3-4,7-8,10,13-15H2,1H3,(H,31,34)
• InChIKey: HFKYZXPWDNABIF-UHFFFAOYSA-N
• XLogP: 3.63
• TPSA: 86.28 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	484.59
LogP ≤ 5	3.63
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of N-[3-[(2,6-difluorophenyl)methyl]-3-hydroxycyclohexyl]-3-(2-methyl-4-pyridinyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-5-carboxamide (CID 76527400) is N-[3-[(2,6-difluorophenyl)methyl]-3-hydroxycyclohexyl]-3-(2-methyl-4-pyridinyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-5-carboxamide.

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

The canonical SMILES for N-[3-[(2,6-difluorophenyl)methyl]-3-hydroxycyclohexyl]-3-(2-methyl-4-pyridinyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-5-carboxamide is Cc1cc(C2NNC3CCC(C(=O)NC4CCCC(O)(Cc5c(F)cccc5F)C4)CC32)ccn1.

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

The InChIKey is HFKYZXPWDNABIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34F2N4O2/c1-16-12-17(9-11-30-16)25-20-13-18(7-8-24(20)32-33-25)26(34)31-19-4-3-10-27(35,14-19)15-21-22(28)5-2-6-23(21)29/h2,5-6,9,11-12,18-20,24-25,32-33,35H,3-4,7-8,10,13-15H2,1H3,(H,31,34).

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

N-[3-[(2,6-difluorophenyl)methyl]-3-hydroxycyclohexyl]-3-(2-methyl-4-pyridinyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-5-carboxamide has a molecular weight of 484.59 g/mol, XLogP of 3.63, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[(2,6-difluorophenyl)methyl]-3-hydroxycyclohexyl]-3-(2-methyl-4-pyridinyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-5-carboxamide is sourced from PubChem (CID 76527400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).