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

C27H25ClN8O4 — CID 142496180

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

1-[2-[(1R,3S,4S)-3-[(6-chloro-2-pyridinyl)carbamoyl]-2-azabicyclo[2.2.1]heptan-2-yl]-2-oxoethyl]-5-(2-methoxypyrimidin-5-yl)indazole-3-carboxamide (PubChem CID 142496180) has the molecular formula C27H25ClN8O4 and a molecular weight of 561.00 g/mol. Its IUPAC name is 1-[2-[(1R,3S,4S)-3-[(6-chloro-2-pyridinyl)carbamoyl]-2-azabicyclo[2.2.1]heptan-2-yl]-2-oxoethyl]-5-(2-methoxypyrimidin-5-yl)indazole-3-carboxamide.

Molecular Properties

• Compound Name: 1-[2-[(1R,3S,4S)-3-[(6-chloro-2-pyridinyl)carbamoyl]-2-azabicyclo[2.2.1]heptan-2-yl]-2-oxoethyl]-5-(2-methoxypyrimidin-5-yl)indazole-3-carboxamide
• PubChem CID: 142496180
• Molecular Formula: C27H25ClN8O4
• Molecular Weight: 561.00 g/mol
• Exact Mass: 560.17
• IUPAC Name: 1-[2-[(1R,3S,4S)-3-[(6-chloro-2-pyridinyl)carbamoyl]-2-azabicyclo[2.2.1]heptan-2-yl]-2-oxoethyl]-5-(2-methoxypyrimidin-5-yl)indazole-3-carboxamide
• SMILES: COc1ncc(-c2ccc3c(c2)c(C(N)=O)nn3CC(=O)N2[C@@H]3CC[C@@H](C3)[C@H]2C(=O)Nc2cccc(Cl)n2)cn1
• InChI: InChI=1S/C27H25ClN8O4/c1-40-27-30-11-16(12-31-27)14-6-8-19-18(10-14)23(25(29)38)34-35(19)13-22(37)36-17-7-5-15(9-17)24(36)26(39)33-21-4-2-3-20(28)32-21/h2-4,6,8,10-12,15,17,24H,5,7,9,13H2,1H3,(H2,29,38)(H,32,33,39)/t15-,17+,24-/m0/s1
• InChIKey: VIUFYLYZOLJRNT-ICKUNSISSA-N
• XLogP: 2.67
• TPSA: 158.22 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	561.00
LogP ≤ 5	2.67
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 1-[2-[(1R,3S,4S)-3-[(6-chloro-2-pyridinyl)carbamoyl]-2-azabicyclo[2.2.1]heptan-2-yl]-2-oxoethyl]-5-(2-methoxypyrimidin-5-yl)indazole-3-carboxamide (CID 142496180) is 1-[2-[(1R,3S,4S)-3-[(6-chloro-2-pyridinyl)carbamoyl]-2-azabicyclo[2.2.1]heptan-2-yl]-2-oxoethyl]-5-(2-methoxypyrimidin-5-yl)indazole-3-carboxamide.

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

The canonical SMILES for 1-[2-[(1R,3S,4S)-3-[(6-chloro-2-pyridinyl)carbamoyl]-2-azabicyclo[2.2.1]heptan-2-yl]-2-oxoethyl]-5-(2-methoxypyrimidin-5-yl)indazole-3-carboxamide is COc1ncc(-c2ccc3c(c2)c(C(N)=O)nn3CC(=O)N2[C@@H]3CC[C@@H](C3)[C@H]2C(=O)Nc2cccc(Cl)n2)cn1.

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

The InChIKey is VIUFYLYZOLJRNT-ICKUNSISSA-N. The full InChI is InChI=1S/C27H25ClN8O4/c1-40-27-30-11-16(12-31-27)14-6-8-19-18(10-14)23(25(29)38)34-35(19)13-22(37)36-17-7-5-15(9-17)24(36)26(39)33-21-4-2-3-20(28)32-21/h2-4,6,8,10-12,15,17,24H,5,7,9,13H2,1H3,(H2,29,38)(H,32,33,39)/t15-,17+,24-/m0/s1.

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

1-[2-[(1R,3S,4S)-3-[(6-chloro-2-pyridinyl)carbamoyl]-2-azabicyclo[2.2.1]heptan-2-yl]-2-oxoethyl]-5-(2-methoxypyrimidin-5-yl)indazole-3-carboxamide has a molecular weight of 561.00 g/mol, XLogP of 2.67, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[(1R,3S,4S)-3-[(6-chloro-2-pyridinyl)carbamoyl]-2-azabicyclo[2.2.1]heptan-2-yl]-2-oxoethyl]-5-(2-methoxypyrimidin-5-yl)indazole-3-carboxamide is sourced from PubChem (CID 142496180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).