(1R,3S,5R)-2-[2-[4-amino-6-(trifluoromethyl)pyrimido[4,5-b]indol-9-yl]acetyl]-N-(6-chloro-2-pyridinyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide

C24H19ClF3N7O2 — CID 166518024

About (1R,3S,5R)-2-[2-[4-amino-6-(trifluoromethyl)pyrimido[4,5-b]indol-9-yl]acetyl]-N-(6-chloro-2-pyridinyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide

(1R,3S,5R)-2-[2-[4-amino-6-(trifluoromethyl)pyrimido[4,5-b]indol-9-yl]acetyl]-N-(6-chloro-2-pyridinyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide (PubChem CID 166518024) has the molecular formula C24H19ClF3N7O2 and a molecular weight of 529.91 g/mol. Its IUPAC name is (1R,3S,5R)-2-[2-[4-amino-6-(trifluoromethyl)pyrimido[4,5-b]indol-9-yl]acetyl]-N-(6-chloro-2-pyridinyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide.

Molecular Properties

• Compound Name: (1R,3S,5R)-2-[2-[4-amino-6-(trifluoromethyl)pyrimido[4,5-b]indol-9-yl]acetyl]-N-(6-chloro-2-pyridinyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide
• PubChem CID: 166518024
• Molecular Formula: C24H19ClF3N7O2
• Molecular Weight: 529.91 g/mol
• Exact Mass: 529.12
• IUPAC Name: (1R,3S,5R)-2-[2-[4-amino-6-(trifluoromethyl)pyrimido[4,5-b]indol-9-yl]acetyl]-N-(6-chloro-2-pyridinyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide
• SMILES: Nc1ncnc2c1c1cc(C(F)(F)F)ccc1n2CC(=O)N1[C@@H]2C[C@@H]2C[C@H]1C(=O)Nc1cccc(Cl)n1
• InChI: InChI=1S/C24H19ClF3N7O2/c25-17-2-1-3-18(32-17)33-23(37)16-7-11-6-15(11)35(16)19(36)9-34-14-5-4-12(24(26,27)28)8-13(14)20-21(29)30-10-31-22(20)34/h1-5,8,10-11,15-16H,6-7,9H2,(H2,29,30,31)(H,32,33,37)/t11-,15-,16+/m1/s1
• InChIKey: HBFYEEVZBUFCSU-LYRGGWFBSA-N
• XLogP: 3.86
• TPSA: 119.03 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	529.91
LogP ≤ 5	3.86
H-Bond Donors ≤ 5	2
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 (1R,3S,5R)-2-[2-[4-amino-6-(trifluoromethyl)pyrimido[4,5-b]indol-9-yl]acetyl]-N-(6-chloro-2-pyridinyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide?

The IUPAC name of (1R,3S,5R)-2-[2-[4-amino-6-(trifluoromethyl)pyrimido[4,5-b]indol-9-yl]acetyl]-N-(6-chloro-2-pyridinyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide (CID 166518024) is (1R,3S,5R)-2-[2-[4-amino-6-(trifluoromethyl)pyrimido[4,5-b]indol-9-yl]acetyl]-N-(6-chloro-2-pyridinyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide.

What is the SMILES notation for (1R,3S,5R)-2-[2-[4-amino-6-(trifluoromethyl)pyrimido[4,5-b]indol-9-yl]acetyl]-N-(6-chloro-2-pyridinyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide?

The canonical SMILES for (1R,3S,5R)-2-[2-[4-amino-6-(trifluoromethyl)pyrimido[4,5-b]indol-9-yl]acetyl]-N-(6-chloro-2-pyridinyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide is Nc1ncnc2c1c1cc(C(F)(F)F)ccc1n2CC(=O)N1[C@@H]2C[C@@H]2C[C@H]1C(=O)Nc1cccc(Cl)n1.

What is the InChIKey of (1R,3S,5R)-2-[2-[4-amino-6-(trifluoromethyl)pyrimido[4,5-b]indol-9-yl]acetyl]-N-(6-chloro-2-pyridinyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide?

The InChIKey is HBFYEEVZBUFCSU-LYRGGWFBSA-N. The full InChI is InChI=1S/C24H19ClF3N7O2/c25-17-2-1-3-18(32-17)33-23(37)16-7-11-6-15(11)35(16)19(36)9-34-14-5-4-12(24(26,27)28)8-13(14)20-21(29)30-10-31-22(20)34/h1-5,8,10-11,15-16H,6-7,9H2,(H2,29,30,31)(H,32,33,37)/t11-,15-,16+/m1/s1.

What are the key properties of (1R,3S,5R)-2-[2-[4-amino-6-(trifluoromethyl)pyrimido[4,5-b]indol-9-yl]acetyl]-N-(6-chloro-2-pyridinyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide?

(1R,3S,5R)-2-[2-[4-amino-6-(trifluoromethyl)pyrimido[4,5-b]indol-9-yl]acetyl]-N-(6-chloro-2-pyridinyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide has a molecular weight of 529.91 g/mol, XLogP of 3.86, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,3S,5R)-2-[2-[4-amino-6-(trifluoromethyl)pyrimido[4,5-b]indol-9-yl]acetyl]-N-(6-chloro-2-pyridinyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide is sourced from PubChem (CID 166518024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).