N-[3-[(2-fluorophenyl)methyl]-3-(hydroxymethyl)piperidin-1-yl]-3-(2-methyl-4-pyridinyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-5-carboxamide

C27H36FN5O2 — CID 77454229

About N-[3-[(2-fluorophenyl)methyl]-3-(hydroxymethyl)piperidin-1-yl]-3-(2-methyl-4-pyridinyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-5-carboxamide

N-[3-[(2-fluorophenyl)methyl]-3-(hydroxymethyl)piperidin-1-yl]-3-(2-methyl-4-pyridinyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-5-carboxamide (PubChem CID 77454229) has the molecular formula C27H36FN5O2 and a molecular weight of 481.62 g/mol. Its IUPAC name is N-[3-[(2-fluorophenyl)methyl]-3-(hydroxymethyl)piperidin-1-yl]-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-fluorophenyl)methyl]-3-(hydroxymethyl)piperidin-1-yl]-3-(2-methyl-4-pyridinyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-5-carboxamide
• PubChem CID: 77454229
• Molecular Formula: C27H36FN5O2
• Molecular Weight: 481.62 g/mol
• Exact Mass: 481.29
• IUPAC Name: N-[3-[(2-fluorophenyl)methyl]-3-(hydroxymethyl)piperidin-1-yl]-3-(2-methyl-4-pyridinyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-5-carboxamide
• SMILES: Cc1cc(C2NNC3CCC(C(=O)NN4CCCC(CO)(Cc5ccccc5F)C4)CC32)ccn1
• InChI: InChI=1S/C27H36FN5O2/c1-18-13-19(9-11-29-18)25-22-14-20(7-8-24(22)30-31-25)26(35)32-33-12-4-10-27(16-33,17-34)15-21-5-2-3-6-23(21)28/h2-3,5-6,9,11,13,20,22,24-25,30-31,34H,4,7-8,10,12,14-17H2,1H3,(H,32,35)
• InChIKey: WDGGSJZUBPYUJO-UHFFFAOYSA-N
• XLogP: 2.81
• TPSA: 89.52 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	481.62
LogP ≤ 5	2.81
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[3-[(2-fluorophenyl)methyl]-3-(hydroxymethyl)piperidin-1-yl]-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-fluorophenyl)methyl]-3-(hydroxymethyl)piperidin-1-yl]-3-(2-methyl-4-pyridinyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-5-carboxamide (CID 77454229) is N-[3-[(2-fluorophenyl)methyl]-3-(hydroxymethyl)piperidin-1-yl]-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-fluorophenyl)methyl]-3-(hydroxymethyl)piperidin-1-yl]-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-fluorophenyl)methyl]-3-(hydroxymethyl)piperidin-1-yl]-3-(2-methyl-4-pyridinyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-5-carboxamide is Cc1cc(C2NNC3CCC(C(=O)NN4CCCC(CO)(Cc5ccccc5F)C4)CC32)ccn1.

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

The InChIKey is WDGGSJZUBPYUJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36FN5O2/c1-18-13-19(9-11-29-18)25-22-14-20(7-8-24(22)30-31-25)26(35)32-33-12-4-10-27(16-33,17-34)15-21-5-2-3-6-23(21)28/h2-3,5-6,9,11,13,20,22,24-25,30-31,34H,4,7-8,10,12,14-17H2,1H3,(H,32,35).

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

N-[3-[(2-fluorophenyl)methyl]-3-(hydroxymethyl)piperidin-1-yl]-3-(2-methyl-4-pyridinyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-5-carboxamide has a molecular weight of 481.62 g/mol, XLogP of 2.81, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[(2-fluorophenyl)methyl]-3-(hydroxymethyl)piperidin-1-yl]-3-(2-methyl-4-pyridinyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-5-carboxamide is sourced from PubChem (CID 77454229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).