(1R,4S)-2-[2-[3-acetyl-5-[(2-methoxypyridine-3-carbonyl)amino]indazol-1-yl]acetyl]-N-(6-methyl-2-pyridinyl)-2-azabicyclo[2.2.1]heptane-3-carboxamide

C31H31N7O5 — CID 142495916

About (1R,4S)-2-[2-[3-acetyl-5-[(2-methoxypyridine-3-carbonyl)amino]indazol-1-yl]acetyl]-N-(6-methyl-2-pyridinyl)-2-azabicyclo[2.2.1]heptane-3-carboxamide

(1R,4S)-2-[2-[3-acetyl-5-[(2-methoxypyridine-3-carbonyl)amino]indazol-1-yl]acetyl]-N-(6-methyl-2-pyridinyl)-2-azabicyclo[2.2.1]heptane-3-carboxamide (PubChem CID 142495916) has the molecular formula C31H31N7O5 and a molecular weight of 581.63 g/mol. Its IUPAC name is (1R,4S)-2-[2-[3-acetyl-5-[(2-methoxypyridine-3-carbonyl)amino]indazol-1-yl]acetyl]-N-(6-methyl-2-pyridinyl)-2-azabicyclo[2.2.1]heptane-3-carboxamide.

Molecular Properties

• Compound Name: (1R,4S)-2-[2-[3-acetyl-5-[(2-methoxypyridine-3-carbonyl)amino]indazol-1-yl]acetyl]-N-(6-methyl-2-pyridinyl)-2-azabicyclo[2.2.1]heptane-3-carboxamide
• PubChem CID: 142495916
• Molecular Formula: C31H31N7O5
• Molecular Weight: 581.63 g/mol
• Exact Mass: 581.24
• IUPAC Name: (1R,4S)-2-[2-[3-acetyl-5-[(2-methoxypyridine-3-carbonyl)amino]indazol-1-yl]acetyl]-N-(6-methyl-2-pyridinyl)-2-azabicyclo[2.2.1]heptane-3-carboxamide
• SMILES: COc1ncccc1C(=O)Nc1ccc2c(c1)c(C(C)=O)nn2CC(=O)N1C(C(=O)Nc2cccc(C)n2)[C@H]2CC[C@@H]1C2
• InChI: InChI=1S/C31H31N7O5/c1-17-6-4-8-25(33-17)35-30(42)28-19-9-11-21(14-19)38(28)26(40)16-37-24-12-10-20(15-23(24)27(36-37)18(2)39)34-29(41)22-7-5-13-32-31(22)43-3/h4-8,10,12-13,15,19,21,28H,9,11,14,16H2,1-3H3,(H,34,41)(H,33,35,42)/t19-,21+,28?/m0/s1
• InChIKey: VHTNYNFXULCCPA-MAANXZASSA-N
• XLogP: 3.62
• TPSA: 148.41 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	581.63
LogP ≤ 5	3.62
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of (1R,4S)-2-[2-[3-acetyl-5-[(2-methoxypyridine-3-carbonyl)amino]indazol-1-yl]acetyl]-N-(6-methyl-2-pyridinyl)-2-azabicyclo[2.2.1]heptane-3-carboxamide?

The IUPAC name of (1R,4S)-2-[2-[3-acetyl-5-[(2-methoxypyridine-3-carbonyl)amino]indazol-1-yl]acetyl]-N-(6-methyl-2-pyridinyl)-2-azabicyclo[2.2.1]heptane-3-carboxamide (CID 142495916) is (1R,4S)-2-[2-[3-acetyl-5-[(2-methoxypyridine-3-carbonyl)amino]indazol-1-yl]acetyl]-N-(6-methyl-2-pyridinyl)-2-azabicyclo[2.2.1]heptane-3-carboxamide.

What is the SMILES notation for (1R,4S)-2-[2-[3-acetyl-5-[(2-methoxypyridine-3-carbonyl)amino]indazol-1-yl]acetyl]-N-(6-methyl-2-pyridinyl)-2-azabicyclo[2.2.1]heptane-3-carboxamide?

The canonical SMILES for (1R,4S)-2-[2-[3-acetyl-5-[(2-methoxypyridine-3-carbonyl)amino]indazol-1-yl]acetyl]-N-(6-methyl-2-pyridinyl)-2-azabicyclo[2.2.1]heptane-3-carboxamide is COc1ncccc1C(=O)Nc1ccc2c(c1)c(C(C)=O)nn2CC(=O)N1C(C(=O)Nc2cccc(C)n2)[C@H]2CC[C@@H]1C2.

What is the InChIKey of (1R,4S)-2-[2-[3-acetyl-5-[(2-methoxypyridine-3-carbonyl)amino]indazol-1-yl]acetyl]-N-(6-methyl-2-pyridinyl)-2-azabicyclo[2.2.1]heptane-3-carboxamide?

The InChIKey is VHTNYNFXULCCPA-MAANXZASSA-N. The full InChI is InChI=1S/C31H31N7O5/c1-17-6-4-8-25(33-17)35-30(42)28-19-9-11-21(14-19)38(28)26(40)16-37-24-12-10-20(15-23(24)27(36-37)18(2)39)34-29(41)22-7-5-13-32-31(22)43-3/h4-8,10,12-13,15,19,21,28H,9,11,14,16H2,1-3H3,(H,34,41)(H,33,35,42)/t19-,21+,28?/m0/s1.

What are the key properties of (1R,4S)-2-[2-[3-acetyl-5-[(2-methoxypyridine-3-carbonyl)amino]indazol-1-yl]acetyl]-N-(6-methyl-2-pyridinyl)-2-azabicyclo[2.2.1]heptane-3-carboxamide?

(1R,4S)-2-[2-[3-acetyl-5-[(2-methoxypyridine-3-carbonyl)amino]indazol-1-yl]acetyl]-N-(6-methyl-2-pyridinyl)-2-azabicyclo[2.2.1]heptane-3-carboxamide has a molecular weight of 581.63 g/mol, XLogP of 3.62, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,4S)-2-[2-[3-acetyl-5-[(2-methoxypyridine-3-carbonyl)amino]indazol-1-yl]acetyl]-N-(6-methyl-2-pyridinyl)-2-azabicyclo[2.2.1]heptane-3-carboxamide is sourced from PubChem (CID 142495916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).