(2S,4R)-1-[2-[4-amino-8-methyl-6-(trifluoromethyl)pyrimido[4,5-b]indol-9-yl]acetyl]-N-(6-chloro-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide

C24H20ClF4N7O2 — CID 166517978

About (2S,4R)-1-[2-[4-amino-8-methyl-6-(trifluoromethyl)pyrimido[4,5-b]indol-9-yl]acetyl]-N-(6-chloro-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide

(2S,4R)-1-[2-[4-amino-8-methyl-6-(trifluoromethyl)pyrimido[4,5-b]indol-9-yl]acetyl]-N-(6-chloro-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide (PubChem CID 166517978) has the molecular formula C24H20ClF4N7O2 and a molecular weight of 549.92 g/mol. Its IUPAC name is (2S,4R)-1-[2-[4-amino-8-methyl-6-(trifluoromethyl)pyrimido[4,5-b]indol-9-yl]acetyl]-N-(6-chloro-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S,4R)-1-[2-[4-amino-8-methyl-6-(trifluoromethyl)pyrimido[4,5-b]indol-9-yl]acetyl]-N-(6-chloro-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide
• PubChem CID: 166517978
• Molecular Formula: C24H20ClF4N7O2
• Molecular Weight: 549.92 g/mol
• Exact Mass: 549.13
• IUPAC Name: (2S,4R)-1-[2-[4-amino-8-methyl-6-(trifluoromethyl)pyrimido[4,5-b]indol-9-yl]acetyl]-N-(6-chloro-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide
• SMILES: Cc1cc(C(F)(F)F)cc2c3c(N)ncnc3n(CC(=O)N3C[C@H](F)C[C@H]3C(=O)Nc3cccc(Cl)n3)c12
• InChI: InChI=1S/C24H20ClF4N7O2/c1-11-5-12(24(27,28)29)6-14-19-21(30)31-10-32-22(19)36(20(11)14)9-18(37)35-8-13(26)7-15(35)23(38)34-17-4-2-3-16(25)33-17/h2-6,10,13,15H,7-9H2,1H3,(H2,30,31,32)(H,33,34,38)/t13-,15+/m1/s1
• InChIKey: WCSYSFYAZAWQKN-HIFRSBDPSA-N
• XLogP: 4.12
• TPSA: 119.03 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	549.92
LogP ≤ 5	4.12
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 (2S,4R)-1-[2-[4-amino-8-methyl-6-(trifluoromethyl)pyrimido[4,5-b]indol-9-yl]acetyl]-N-(6-chloro-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide?

The IUPAC name of (2S,4R)-1-[2-[4-amino-8-methyl-6-(trifluoromethyl)pyrimido[4,5-b]indol-9-yl]acetyl]-N-(6-chloro-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide (CID 166517978) is (2S,4R)-1-[2-[4-amino-8-methyl-6-(trifluoromethyl)pyrimido[4,5-b]indol-9-yl]acetyl]-N-(6-chloro-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide.

What is the SMILES notation for (2S,4R)-1-[2-[4-amino-8-methyl-6-(trifluoromethyl)pyrimido[4,5-b]indol-9-yl]acetyl]-N-(6-chloro-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide?

The canonical SMILES for (2S,4R)-1-[2-[4-amino-8-methyl-6-(trifluoromethyl)pyrimido[4,5-b]indol-9-yl]acetyl]-N-(6-chloro-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide is Cc1cc(C(F)(F)F)cc2c3c(N)ncnc3n(CC(=O)N3C[C@H](F)C[C@H]3C(=O)Nc3cccc(Cl)n3)c12.

What is the InChIKey of (2S,4R)-1-[2-[4-amino-8-methyl-6-(trifluoromethyl)pyrimido[4,5-b]indol-9-yl]acetyl]-N-(6-chloro-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide?

The InChIKey is WCSYSFYAZAWQKN-HIFRSBDPSA-N. The full InChI is InChI=1S/C24H20ClF4N7O2/c1-11-5-12(24(27,28)29)6-14-19-21(30)31-10-32-22(19)36(20(11)14)9-18(37)35-8-13(26)7-15(35)23(38)34-17-4-2-3-16(25)33-17/h2-6,10,13,15H,7-9H2,1H3,(H2,30,31,32)(H,33,34,38)/t13-,15+/m1/s1.

What are the key properties of (2S,4R)-1-[2-[4-amino-8-methyl-6-(trifluoromethyl)pyrimido[4,5-b]indol-9-yl]acetyl]-N-(6-chloro-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide?

(2S,4R)-1-[2-[4-amino-8-methyl-6-(trifluoromethyl)pyrimido[4,5-b]indol-9-yl]acetyl]-N-(6-chloro-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide has a molecular weight of 549.92 g/mol, XLogP of 4.12, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4R)-1-[2-[4-amino-8-methyl-6-(trifluoromethyl)pyrimido[4,5-b]indol-9-yl]acetyl]-N-(6-chloro-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide is sourced from PubChem (CID 166517978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).