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

C30H39FN6O2 — CID 91970759

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

N-[(3R,5S)-1-[(2-fluoro-6-methoxyphenyl)methyl]-5-methylpiperidin-3-yl]-3-(2-methylindazol-5-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-5-carboxamide (PubChem CID 91970759) has the molecular formula C30H39FN6O2 and a molecular weight of 534.68 g/mol. Its IUPAC name is N-[(3R,5S)-1-[(2-fluoro-6-methoxyphenyl)methyl]-5-methylpiperidin-3-yl]-3-(2-methylindazol-5-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-5-carboxamide.

Molecular Properties

• Compound Name: N-[(3R,5S)-1-[(2-fluoro-6-methoxyphenyl)methyl]-5-methylpiperidin-3-yl]-3-(2-methylindazol-5-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-5-carboxamide
• PubChem CID: 91970759
• Molecular Formula: C30H39FN6O2
• Molecular Weight: 534.68 g/mol
• Exact Mass: 534.31
• IUPAC Name: N-[(3R,5S)-1-[(2-fluoro-6-methoxyphenyl)methyl]-5-methylpiperidin-3-yl]-3-(2-methylindazol-5-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-5-carboxamide
• SMILES: COc1cccc(F)c1CN1C[C@@H](C)C[C@@H](NC(=O)C2CCC3NNC(c4ccc5nn(C)cc5c4)C3C2)C1
• InChI: InChI=1S/C30H39FN6O2/c1-18-11-22(16-37(14-18)17-24-25(31)5-4-6-28(24)39-3)32-30(38)20-8-10-27-23(13-20)29(34-33-27)19-7-9-26-21(12-19)15-36(2)35-26/h4-7,9,12,15,18,20,22-23,27,29,33-34H,8,10-11,13-14,16-17H2,1-3H3,(H,32,38)/t18-,20?,22+,23?,27?,29?/m0/s1
• InChIKey: ARLLCCZXQHFVDJ-FIKRLFMBSA-N
• XLogP: 3.68
• TPSA: 83.45 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	534.68
LogP ≤ 5	3.68
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of N-[(3R,5S)-1-[(2-fluoro-6-methoxyphenyl)methyl]-5-methylpiperidin-3-yl]-3-(2-methylindazol-5-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-5-carboxamide (CID 91970759) is N-[(3R,5S)-1-[(2-fluoro-6-methoxyphenyl)methyl]-5-methylpiperidin-3-yl]-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-[(3R,5S)-1-[(2-fluoro-6-methoxyphenyl)methyl]-5-methylpiperidin-3-yl]-3-(2-methylindazol-5-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-5-carboxamide?

The canonical SMILES for N-[(3R,5S)-1-[(2-fluoro-6-methoxyphenyl)methyl]-5-methylpiperidin-3-yl]-3-(2-methylindazol-5-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-5-carboxamide is COc1cccc(F)c1CN1C[C@@H](C)C[C@@H](NC(=O)C2CCC3NNC(c4ccc5nn(C)cc5c4)C3C2)C1.

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

The InChIKey is ARLLCCZXQHFVDJ-FIKRLFMBSA-N. The full InChI is InChI=1S/C30H39FN6O2/c1-18-11-22(16-37(14-18)17-24-25(31)5-4-6-28(24)39-3)32-30(38)20-8-10-27-23(13-20)29(34-33-27)19-7-9-26-21(12-19)15-36(2)35-26/h4-7,9,12,15,18,20,22-23,27,29,33-34H,8,10-11,13-14,16-17H2,1-3H3,(H,32,38)/t18-,20?,22+,23?,27?,29?/m0/s1.

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

N-[(3R,5S)-1-[(2-fluoro-6-methoxyphenyl)methyl]-5-methylpiperidin-3-yl]-3-(2-methylindazol-5-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-5-carboxamide has a molecular weight of 534.68 g/mol, XLogP of 3.68, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(3R,5S)-1-[(2-fluoro-6-methoxyphenyl)methyl]-5-methylpiperidin-3-yl]-3-(2-methylindazol-5-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-5-carboxamide is sourced from PubChem (CID 91970759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).