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

C30H28ClN7O4 — CID 137363431

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

(1R,3S,4S)-2-[2-[3-acetyl-5-[(2-methylpyridine-3-carbonyl)amino]indazol-1-yl]acetyl]-N-(6-chloro-2-pyridinyl)-2-azabicyclo[2.2.1]heptane-3-carboxamide (PubChem CID 137363431) has the molecular formula C30H28ClN7O4 and a molecular weight of 586.05 g/mol. Its IUPAC name is (1R,3S,4S)-2-[2-[3-acetyl-5-[(2-methylpyridine-3-carbonyl)amino]indazol-1-yl]acetyl]-N-(6-chloro-2-pyridinyl)-2-azabicyclo[2.2.1]heptane-3-carboxamide.

Molecular Properties

• Compound Name: (1R,3S,4S)-2-[2-[3-acetyl-5-[(2-methylpyridine-3-carbonyl)amino]indazol-1-yl]acetyl]-N-(6-chloro-2-pyridinyl)-2-azabicyclo[2.2.1]heptane-3-carboxamide
• PubChem CID: 137363431
• Molecular Formula: C30H28ClN7O4
• Molecular Weight: 586.05 g/mol
• Exact Mass: 585.19
• IUPAC Name: (1R,3S,4S)-2-[2-[3-acetyl-5-[(2-methylpyridine-3-carbonyl)amino]indazol-1-yl]acetyl]-N-(6-chloro-2-pyridinyl)-2-azabicyclo[2.2.1]heptane-3-carboxamide
• SMILES: CC(=O)c1nn(CC(=O)N2[C@@H]3CC[C@@H](C3)[C@H]2C(=O)Nc2cccc(Cl)n2)c2ccc(NC(=O)c3cccnc3C)cc12
• InChI: InChI=1S/C30H28ClN7O4/c1-16-21(5-4-12-32-16)29(41)33-19-9-11-23-22(14-19)27(17(2)39)36-37(23)15-26(40)38-20-10-8-18(13-20)28(38)30(42)35-25-7-3-6-24(31)34-25/h3-7,9,11-12,14,18,20,28H,8,10,13,15H2,1-2H3,(H,33,41)(H,34,35,42)/t18-,20+,28-/m0/s1
• InChIKey: BXNMQUYVSSGPCG-HQAUOVNASA-N
• XLogP: 4.26
• TPSA: 139.18 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	586.05
LogP ≤ 5	4.26
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of (1R,3S,4S)-2-[2-[3-acetyl-5-[(2-methylpyridine-3-carbonyl)amino]indazol-1-yl]acetyl]-N-(6-chloro-2-pyridinyl)-2-azabicyclo[2.2.1]heptane-3-carboxamide (CID 137363431) is (1R,3S,4S)-2-[2-[3-acetyl-5-[(2-methylpyridine-3-carbonyl)amino]indazol-1-yl]acetyl]-N-(6-chloro-2-pyridinyl)-2-azabicyclo[2.2.1]heptane-3-carboxamide.

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

The canonical SMILES for (1R,3S,4S)-2-[2-[3-acetyl-5-[(2-methylpyridine-3-carbonyl)amino]indazol-1-yl]acetyl]-N-(6-chloro-2-pyridinyl)-2-azabicyclo[2.2.1]heptane-3-carboxamide is CC(=O)c1nn(CC(=O)N2[C@@H]3CC[C@@H](C3)[C@H]2C(=O)Nc2cccc(Cl)n2)c2ccc(NC(=O)c3cccnc3C)cc12.

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

The InChIKey is BXNMQUYVSSGPCG-HQAUOVNASA-N. The full InChI is InChI=1S/C30H28ClN7O4/c1-16-21(5-4-12-32-16)29(41)33-19-9-11-23-22(14-19)27(17(2)39)36-37(23)15-26(40)38-20-10-8-18(13-20)28(38)30(42)35-25-7-3-6-24(31)34-25/h3-7,9,11-12,14,18,20,28H,8,10,13,15H2,1-2H3,(H,33,41)(H,34,35,42)/t18-,20+,28-/m0/s1.

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

(1R,3S,4S)-2-[2-[3-acetyl-5-[(2-methylpyridine-3-carbonyl)amino]indazol-1-yl]acetyl]-N-(6-chloro-2-pyridinyl)-2-azabicyclo[2.2.1]heptane-3-carboxamide has a molecular weight of 586.05 g/mol, XLogP of 4.26, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,3S,4S)-2-[2-[3-acetyl-5-[(2-methylpyridine-3-carbonyl)amino]indazol-1-yl]acetyl]-N-(6-chloro-2-pyridinyl)-2-azabicyclo[2.2.1]heptane-3-carboxamide is sourced from PubChem (CID 137363431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).