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

C27H29ClN8O5 — CID 142496075

About 1-[2-[(1R,3S,4S)-3-[(6-chloro-2-pyridinyl)carbamoyl]-2-azabicyclo[2.2.1]heptan-2-yl]-2-oxoethyl]-5-(oxolan-3-ylcarbamoylamino)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-(oxolan-3-ylcarbamoylamino)indazole-3-carboxamide (PubChem CID 142496075) has the molecular formula C27H29ClN8O5 and a molecular weight of 581.03 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-(oxolan-3-ylcarbamoylamino)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-(oxolan-3-ylcarbamoylamino)indazole-3-carboxamide
• PubChem CID: 142496075
• Molecular Formula: C27H29ClN8O5
• Molecular Weight: 581.03 g/mol
• Exact Mass: 580.19
• IUPAC Name: 1-[2-[(1R,3S,4S)-3-[(6-chloro-2-pyridinyl)carbamoyl]-2-azabicyclo[2.2.1]heptan-2-yl]-2-oxoethyl]-5-(oxolan-3-ylcarbamoylamino)indazole-3-carboxamide
• SMILES: NC(=O)c1nn(CC(=O)N2[C@@H]3CC[C@@H](C3)[C@H]2C(=O)Nc2cccc(Cl)n2)c2ccc(NC(=O)NC3CCOC3)cc12
• InChI: InChI=1S/C27H29ClN8O5/c28-20-2-1-3-21(32-20)33-26(39)24-14-4-6-17(10-14)36(24)22(37)12-35-19-7-5-15(11-18(19)23(34-35)25(29)38)30-27(40)31-16-8-9-41-13-16/h1-3,5,7,11,14,16-17,24H,4,6,8-10,12-13H2,(H2,29,38)(H2,30,31,40)(H,32,33,39)/t14-,16?,17+,24-/m0/s1
• InChIKey: WJNPQBMKRKLDNU-MOVUHHPOSA-N
• XLogP: 2.11
• TPSA: 173.57 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	581.03
LogP ≤ 5	2.11
H-Bond Donors ≤ 5	4
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 1-[2-[(1R,3S,4S)-3-[(6-chloro-2-pyridinyl)carbamoyl]-2-azabicyclo[2.2.1]heptan-2-yl]-2-oxoethyl]-5-(oxolan-3-ylcarbamoylamino)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-(oxolan-3-ylcarbamoylamino)indazole-3-carboxamide (CID 142496075) is 1-[2-[(1R,3S,4S)-3-[(6-chloro-2-pyridinyl)carbamoyl]-2-azabicyclo[2.2.1]heptan-2-yl]-2-oxoethyl]-5-(oxolan-3-ylcarbamoylamino)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-(oxolan-3-ylcarbamoylamino)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-(oxolan-3-ylcarbamoylamino)indazole-3-carboxamide is NC(=O)c1nn(CC(=O)N2[C@@H]3CC[C@@H](C3)[C@H]2C(=O)Nc2cccc(Cl)n2)c2ccc(NC(=O)NC3CCOC3)cc12.

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-(oxolan-3-ylcarbamoylamino)indazole-3-carboxamide?

The InChIKey is WJNPQBMKRKLDNU-MOVUHHPOSA-N. The full InChI is InChI=1S/C27H29ClN8O5/c28-20-2-1-3-21(32-20)33-26(39)24-14-4-6-17(10-14)36(24)22(37)12-35-19-7-5-15(11-18(19)23(34-35)25(29)38)30-27(40)31-16-8-9-41-13-16/h1-3,5,7,11,14,16-17,24H,4,6,8-10,12-13H2,(H2,29,38)(H2,30,31,40)(H,32,33,39)/t14-,16?,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-(oxolan-3-ylcarbamoylamino)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-(oxolan-3-ylcarbamoylamino)indazole-3-carboxamide has a molecular weight of 581.03 g/mol, XLogP of 2.11, 7 rotatable bonds, 4 hydrogen bond donors, and 8 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-(oxolan-3-ylcarbamoylamino)indazole-3-carboxamide is sourced from PubChem (CID 142496075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).