tert-butyl N-[3-carbamoyl-1-[2-[(1R,3S,4S)-3-[(6-chloro-2-pyridinyl)carbamoyl]-2-azabicyclo[2.2.1]heptan-2-yl]-2-oxoethyl]indazol-6-yl]carbamate

C27H30ClN7O5 — CID 142496096

About tert-butyl N-[3-carbamoyl-1-[2-[(1R,3S,4S)-3-[(6-chloro-2-pyridinyl)carbamoyl]-2-azabicyclo[2.2.1]heptan-2-yl]-2-oxoethyl]indazol-6-yl]carbamate

tert-butyl N-[3-carbamoyl-1-[2-[(1R,3S,4S)-3-[(6-chloro-2-pyridinyl)carbamoyl]-2-azabicyclo[2.2.1]heptan-2-yl]-2-oxoethyl]indazol-6-yl]carbamate (PubChem CID 142496096) has the molecular formula C27H30ClN7O5 and a molecular weight of 568.03 g/mol. Its IUPAC name is tert-butyl N-[3-carbamoyl-1-[2-[(1R,3S,4S)-3-[(6-chloro-2-pyridinyl)carbamoyl]-2-azabicyclo[2.2.1]heptan-2-yl]-2-oxoethyl]indazol-6-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[3-carbamoyl-1-[2-[(1R,3S,4S)-3-[(6-chloro-2-pyridinyl)carbamoyl]-2-azabicyclo[2.2.1]heptan-2-yl]-2-oxoethyl]indazol-6-yl]carbamate
• PubChem CID: 142496096
• Molecular Formula: C27H30ClN7O5
• Molecular Weight: 568.03 g/mol
• Exact Mass: 567.20
• IUPAC Name: tert-butyl N-[3-carbamoyl-1-[2-[(1R,3S,4S)-3-[(6-chloro-2-pyridinyl)carbamoyl]-2-azabicyclo[2.2.1]heptan-2-yl]-2-oxoethyl]indazol-6-yl]carbamate
• SMILES: CC(C)(C)OC(=O)Nc1ccc2c(C(N)=O)nn(CC(=O)N3[C@@H]4CC[C@@H](C4)[C@H]3C(=O)Nc3cccc(Cl)n3)c2c1
• InChI: InChI=1S/C27H30ClN7O5/c1-27(2,3)40-26(39)30-15-8-10-17-18(12-15)34(33-22(17)24(29)37)13-21(36)35-16-9-7-14(11-16)23(35)25(38)32-20-6-4-5-19(28)31-20/h4-6,8,10,12,14,16,23H,7,9,11,13H2,1-3H3,(H2,29,37)(H,30,39)(H,31,32,38)/t14-,16+,23-/m0/s1
• InChIKey: YJQQYKHPKNEOFV-UIMAMFOWSA-N
• XLogP: 3.55
• TPSA: 161.54 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	568.03
LogP ≤ 5	3.55
H-Bond Donors ≤ 5	3
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 tert-butyl N-[3-carbamoyl-1-[2-[(1R,3S,4S)-3-[(6-chloro-2-pyridinyl)carbamoyl]-2-azabicyclo[2.2.1]heptan-2-yl]-2-oxoethyl]indazol-6-yl]carbamate?

The IUPAC name of tert-butyl N-[3-carbamoyl-1-[2-[(1R,3S,4S)-3-[(6-chloro-2-pyridinyl)carbamoyl]-2-azabicyclo[2.2.1]heptan-2-yl]-2-oxoethyl]indazol-6-yl]carbamate (CID 142496096) is tert-butyl N-[3-carbamoyl-1-[2-[(1R,3S,4S)-3-[(6-chloro-2-pyridinyl)carbamoyl]-2-azabicyclo[2.2.1]heptan-2-yl]-2-oxoethyl]indazol-6-yl]carbamate.

What is the SMILES notation for tert-butyl N-[3-carbamoyl-1-[2-[(1R,3S,4S)-3-[(6-chloro-2-pyridinyl)carbamoyl]-2-azabicyclo[2.2.1]heptan-2-yl]-2-oxoethyl]indazol-6-yl]carbamate?

The canonical SMILES for tert-butyl N-[3-carbamoyl-1-[2-[(1R,3S,4S)-3-[(6-chloro-2-pyridinyl)carbamoyl]-2-azabicyclo[2.2.1]heptan-2-yl]-2-oxoethyl]indazol-6-yl]carbamate is CC(C)(C)OC(=O)Nc1ccc2c(C(N)=O)nn(CC(=O)N3[C@@H]4CC[C@@H](C4)[C@H]3C(=O)Nc3cccc(Cl)n3)c2c1.

What is the InChIKey of tert-butyl N-[3-carbamoyl-1-[2-[(1R,3S,4S)-3-[(6-chloro-2-pyridinyl)carbamoyl]-2-azabicyclo[2.2.1]heptan-2-yl]-2-oxoethyl]indazol-6-yl]carbamate?

The InChIKey is YJQQYKHPKNEOFV-UIMAMFOWSA-N. The full InChI is InChI=1S/C27H30ClN7O5/c1-27(2,3)40-26(39)30-15-8-10-17-18(12-15)34(33-22(17)24(29)37)13-21(36)35-16-9-7-14(11-16)23(35)25(38)32-20-6-4-5-19(28)31-20/h4-6,8,10,12,14,16,23H,7,9,11,13H2,1-3H3,(H2,29,37)(H,30,39)(H,31,32,38)/t14-,16+,23-/m0/s1.

What are the key properties of tert-butyl N-[3-carbamoyl-1-[2-[(1R,3S,4S)-3-[(6-chloro-2-pyridinyl)carbamoyl]-2-azabicyclo[2.2.1]heptan-2-yl]-2-oxoethyl]indazol-6-yl]carbamate?

tert-butyl N-[3-carbamoyl-1-[2-[(1R,3S,4S)-3-[(6-chloro-2-pyridinyl)carbamoyl]-2-azabicyclo[2.2.1]heptan-2-yl]-2-oxoethyl]indazol-6-yl]carbamate has a molecular weight of 568.03 g/mol, XLogP of 3.55, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[3-carbamoyl-1-[2-[(1R,3S,4S)-3-[(6-chloro-2-pyridinyl)carbamoyl]-2-azabicyclo[2.2.1]heptan-2-yl]-2-oxoethyl]indazol-6-yl]carbamate is sourced from PubChem (CID 142496096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).