N-[5-[5-[7-chloro-8-[1-(5-cyano-2-fluorophenyl)ethylamino]-3-fluoro-6-methyl-1,5-naphthyridin-2-yl]pyrimidin-2-yl]oxypentyl]-2,2,2-trifluoroacetamide

C29H25ClF5N7O2 — CID 174234350

About N-[5-[5-[7-chloro-8-[1-(5-cyano-2-fluorophenyl)ethylamino]-3-fluoro-6-methyl-1,5-naphthyridin-2-yl]pyrimidin-2-yl]oxypentyl]-2,2,2-trifluoroacetamide

N-[5-[5-[7-chloro-8-[1-(5-cyano-2-fluorophenyl)ethylamino]-3-fluoro-6-methyl-1,5-naphthyridin-2-yl]pyrimidin-2-yl]oxypentyl]-2,2,2-trifluoroacetamide (PubChem CID 174234350) has the molecular formula C29H25ClF5N7O2 and a molecular weight of 634.01 g/mol. Its IUPAC name is N-[5-[5-[7-chloro-8-[1-(5-cyano-2-fluorophenyl)ethylamino]-3-fluoro-6-methyl-1,5-naphthyridin-2-yl]pyrimidin-2-yl]oxypentyl]-2,2,2-trifluoroacetamide.

Molecular Properties

• Compound Name: N-[5-[5-[7-chloro-8-[1-(5-cyano-2-fluorophenyl)ethylamino]-3-fluoro-6-methyl-1,5-naphthyridin-2-yl]pyrimidin-2-yl]oxypentyl]-2,2,2-trifluoroacetamide
• PubChem CID: 174234350
• Molecular Formula: C29H25ClF5N7O2
• Molecular Weight: 634.01 g/mol
• Exact Mass: 633.17
• IUPAC Name: N-[5-[5-[7-chloro-8-[1-(5-cyano-2-fluorophenyl)ethylamino]-3-fluoro-6-methyl-1,5-naphthyridin-2-yl]pyrimidin-2-yl]oxypentyl]-2,2,2-trifluoroacetamide
• SMILES: Cc1nc2cc(F)c(-c3cnc(OCCCCCNC(=O)C(F)(F)F)nc3)nc2c(NC(C)c2cc(C#N)ccc2F)c1Cl
• InChI: InChI=1S/C29H25ClF5N7O2/c1-15(19-10-17(12-36)6-7-20(19)31)41-26-23(30)16(2)40-22-11-21(32)24(42-25(22)26)18-13-38-28(39-14-18)44-9-5-3-4-8-37-27(43)29(33,34)35/h6-7,10-11,13-15H,3-5,8-9H2,1-2H3,(H,37,43)(H,40,41)
• InChIKey: YGWJTNWLVGFDCU-UHFFFAOYSA-N
• XLogP: 6.60
• TPSA: 125.71 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	634.01
LogP ≤ 5	6.60
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[5-[5-[7-chloro-8-[1-(5-cyano-2-fluorophenyl)ethylamino]-3-fluoro-6-methyl-1,5-naphthyridin-2-yl]pyrimidin-2-yl]oxypentyl]-2,2,2-trifluoroacetamide?

The IUPAC name of N-[5-[5-[7-chloro-8-[1-(5-cyano-2-fluorophenyl)ethylamino]-3-fluoro-6-methyl-1,5-naphthyridin-2-yl]pyrimidin-2-yl]oxypentyl]-2,2,2-trifluoroacetamide (CID 174234350) is N-[5-[5-[7-chloro-8-[1-(5-cyano-2-fluorophenyl)ethylamino]-3-fluoro-6-methyl-1,5-naphthyridin-2-yl]pyrimidin-2-yl]oxypentyl]-2,2,2-trifluoroacetamide.

What is the SMILES notation for N-[5-[5-[7-chloro-8-[1-(5-cyano-2-fluorophenyl)ethylamino]-3-fluoro-6-methyl-1,5-naphthyridin-2-yl]pyrimidin-2-yl]oxypentyl]-2,2,2-trifluoroacetamide?

The canonical SMILES for N-[5-[5-[7-chloro-8-[1-(5-cyano-2-fluorophenyl)ethylamino]-3-fluoro-6-methyl-1,5-naphthyridin-2-yl]pyrimidin-2-yl]oxypentyl]-2,2,2-trifluoroacetamide is Cc1nc2cc(F)c(-c3cnc(OCCCCCNC(=O)C(F)(F)F)nc3)nc2c(NC(C)c2cc(C#N)ccc2F)c1Cl.

What is the InChIKey of N-[5-[5-[7-chloro-8-[1-(5-cyano-2-fluorophenyl)ethylamino]-3-fluoro-6-methyl-1,5-naphthyridin-2-yl]pyrimidin-2-yl]oxypentyl]-2,2,2-trifluoroacetamide?

The InChIKey is YGWJTNWLVGFDCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25ClF5N7O2/c1-15(19-10-17(12-36)6-7-20(19)31)41-26-23(30)16(2)40-22-11-21(32)24(42-25(22)26)18-13-38-28(39-14-18)44-9-5-3-4-8-37-27(43)29(33,34)35/h6-7,10-11,13-15H,3-5,8-9H2,1-2H3,(H,37,43)(H,40,41).

What are the key properties of N-[5-[5-[7-chloro-8-[1-(5-cyano-2-fluorophenyl)ethylamino]-3-fluoro-6-methyl-1,5-naphthyridin-2-yl]pyrimidin-2-yl]oxypentyl]-2,2,2-trifluoroacetamide?

N-[5-[5-[7-chloro-8-[1-(5-cyano-2-fluorophenyl)ethylamino]-3-fluoro-6-methyl-1,5-naphthyridin-2-yl]pyrimidin-2-yl]oxypentyl]-2,2,2-trifluoroacetamide has a molecular weight of 634.01 g/mol, XLogP of 6.60, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[5-[7-chloro-8-[1-(5-cyano-2-fluorophenyl)ethylamino]-3-fluoro-6-methyl-1,5-naphthyridin-2-yl]pyrimidin-2-yl]oxypentyl]-2,2,2-trifluoroacetamide is sourced from PubChem (CID 174234350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).