1-[2-[(4S)-3-[[6-chloro-5-(hydroxymethyl)-2-pyridinyl]carbamoyl]-2-azabicyclo[2.2.1]heptan-2-yl]-2-oxoethyl]indazole-3-carboxamide

C23H23ClN6O4 — CID 129229812

About 1-[2-[(4S)-3-[[6-chloro-5-(hydroxymethyl)-2-pyridinyl]carbamoyl]-2-azabicyclo[2.2.1]heptan-2-yl]-2-oxoethyl]indazole-3-carboxamide

1-[2-[(4S)-3-[[6-chloro-5-(hydroxymethyl)-2-pyridinyl]carbamoyl]-2-azabicyclo[2.2.1]heptan-2-yl]-2-oxoethyl]indazole-3-carboxamide (PubChem CID 129229812) has the molecular formula C23H23ClN6O4 and a molecular weight of 482.93 g/mol. Its IUPAC name is 1-[2-[(4S)-3-[[6-chloro-5-(hydroxymethyl)-2-pyridinyl]carbamoyl]-2-azabicyclo[2.2.1]heptan-2-yl]-2-oxoethyl]indazole-3-carboxamide.

Molecular Properties

• Compound Name: 1-[2-[(4S)-3-[[6-chloro-5-(hydroxymethyl)-2-pyridinyl]carbamoyl]-2-azabicyclo[2.2.1]heptan-2-yl]-2-oxoethyl]indazole-3-carboxamide
• PubChem CID: 129229812
• Molecular Formula: C23H23ClN6O4
• Molecular Weight: 482.93 g/mol
• Exact Mass: 482.15
• IUPAC Name: 1-[2-[(4S)-3-[[6-chloro-5-(hydroxymethyl)-2-pyridinyl]carbamoyl]-2-azabicyclo[2.2.1]heptan-2-yl]-2-oxoethyl]indazole-3-carboxamide
• SMILES: NC(=O)c1nn(CC(=O)N2C3CC[C@@H](C3)C2C(=O)Nc2ccc(CO)c(Cl)n2)c2ccccc12
• InChI: InChI=1S/C23H23ClN6O4/c24-21-13(11-31)6-8-17(26-21)27-23(34)20-12-5-7-14(9-12)30(20)18(32)10-29-16-4-2-1-3-15(16)19(28-29)22(25)33/h1-4,6,8,12,14,20,31H,5,7,9-11H2,(H2,25,33)(H,26,27,34)/t12-,14?,20?/m0/s1
• InChIKey: TUHKKBFDBIEXES-VAEFPZBPSA-N
• XLogP: 1.69
• TPSA: 143.44 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	482.93
LogP ≤ 5	1.69
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[2-[(4S)-3-[[6-chloro-5-(hydroxymethyl)-2-pyridinyl]carbamoyl]-2-azabicyclo[2.2.1]heptan-2-yl]-2-oxoethyl]indazole-3-carboxamide?

The IUPAC name of 1-[2-[(4S)-3-[[6-chloro-5-(hydroxymethyl)-2-pyridinyl]carbamoyl]-2-azabicyclo[2.2.1]heptan-2-yl]-2-oxoethyl]indazole-3-carboxamide (CID 129229812) is 1-[2-[(4S)-3-[[6-chloro-5-(hydroxymethyl)-2-pyridinyl]carbamoyl]-2-azabicyclo[2.2.1]heptan-2-yl]-2-oxoethyl]indazole-3-carboxamide.

What is the SMILES notation for 1-[2-[(4S)-3-[[6-chloro-5-(hydroxymethyl)-2-pyridinyl]carbamoyl]-2-azabicyclo[2.2.1]heptan-2-yl]-2-oxoethyl]indazole-3-carboxamide?

The canonical SMILES for 1-[2-[(4S)-3-[[6-chloro-5-(hydroxymethyl)-2-pyridinyl]carbamoyl]-2-azabicyclo[2.2.1]heptan-2-yl]-2-oxoethyl]indazole-3-carboxamide is NC(=O)c1nn(CC(=O)N2C3CC[C@@H](C3)C2C(=O)Nc2ccc(CO)c(Cl)n2)c2ccccc12.

What is the InChIKey of 1-[2-[(4S)-3-[[6-chloro-5-(hydroxymethyl)-2-pyridinyl]carbamoyl]-2-azabicyclo[2.2.1]heptan-2-yl]-2-oxoethyl]indazole-3-carboxamide?

The InChIKey is TUHKKBFDBIEXES-VAEFPZBPSA-N. The full InChI is InChI=1S/C23H23ClN6O4/c24-21-13(11-31)6-8-17(26-21)27-23(34)20-12-5-7-14(9-12)30(20)18(32)10-29-16-4-2-1-3-15(16)19(28-29)22(25)33/h1-4,6,8,12,14,20,31H,5,7,9-11H2,(H2,25,33)(H,26,27,34)/t12-,14?,20?/m0/s1.

What are the key properties of 1-[2-[(4S)-3-[[6-chloro-5-(hydroxymethyl)-2-pyridinyl]carbamoyl]-2-azabicyclo[2.2.1]heptan-2-yl]-2-oxoethyl]indazole-3-carboxamide?

1-[2-[(4S)-3-[[6-chloro-5-(hydroxymethyl)-2-pyridinyl]carbamoyl]-2-azabicyclo[2.2.1]heptan-2-yl]-2-oxoethyl]indazole-3-carboxamide has a molecular weight of 482.93 g/mol, XLogP of 1.69, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[(4S)-3-[[6-chloro-5-(hydroxymethyl)-2-pyridinyl]carbamoyl]-2-azabicyclo[2.2.1]heptan-2-yl]-2-oxoethyl]indazole-3-carboxamide is sourced from PubChem (CID 129229812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).