N-[5-fluoro-1-[8-fluoro-7-[7-fluoro-3-hydroxy-8-(3-methoxypropyl)naphthalen-1-yl]-2-(2,2,2-trifluoroethoxy)pyrido[4,3-d]pyrimidin-4-yl]-3-methylpiperidin-3-yl]formamide

C30H29F6N5O4 — CID 177326212

About N-[5-fluoro-1-[8-fluoro-7-[7-fluoro-3-hydroxy-8-(3-methoxypropyl)naphthalen-1-yl]-2-(2,2,2-trifluoroethoxy)pyrido[4,3-d]pyrimidin-4-yl]-3-methylpiperidin-3-yl]formamide

N-[5-fluoro-1-[8-fluoro-7-[7-fluoro-3-hydroxy-8-(3-methoxypropyl)naphthalen-1-yl]-2-(2,2,2-trifluoroethoxy)pyrido[4,3-d]pyrimidin-4-yl]-3-methylpiperidin-3-yl]formamide (PubChem CID 177326212) has the molecular formula C30H29F6N5O4 and a molecular weight of 637.58 g/mol. Its IUPAC name is N-[5-fluoro-1-[8-fluoro-7-[7-fluoro-3-hydroxy-8-(3-methoxypropyl)naphthalen-1-yl]-2-(2,2,2-trifluoroethoxy)pyrido[4,3-d]pyrimidin-4-yl]-3-methylpiperidin-3-yl]formamide.

Molecular Properties

• Compound Name: N-[5-fluoro-1-[8-fluoro-7-[7-fluoro-3-hydroxy-8-(3-methoxypropyl)naphthalen-1-yl]-2-(2,2,2-trifluoroethoxy)pyrido[4,3-d]pyrimidin-4-yl]-3-methylpiperidin-3-yl]formamide
• PubChem CID: 177326212
• Molecular Formula: C30H29F6N5O4
• Molecular Weight: 637.58 g/mol
• Exact Mass: 637.21
• IUPAC Name: N-[5-fluoro-1-[8-fluoro-7-[7-fluoro-3-hydroxy-8-(3-methoxypropyl)naphthalen-1-yl]-2-(2,2,2-trifluoroethoxy)pyrido[4,3-d]pyrimidin-4-yl]-3-methylpiperidin-3-yl]formamide
• SMILES: COCCCc1c(F)ccc2cc(O)cc(-c3ncc4c(N5CC(F)CC(C)(NC=O)C5)nc(OCC(F)(F)F)nc4c3F)c12
• InChI: InChI=1S/C30H29F6N5O4/c1-29(38-15-42)10-17(31)12-41(13-29)27-21-11-37-25(24(33)26(21)39-28(40-27)45-14-30(34,35)36)20-9-18(43)8-16-5-6-22(32)19(23(16)20)4-3-7-44-2/h5-6,8-9,11,15,17,43H,3-4,7,10,12-14H2,1-2H3,(H,38,42)
• InChIKey: MPOYVYOGZNDMLE-UHFFFAOYSA-N
• XLogP: 5.40
• TPSA: 109.70 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	637.58
LogP ≤ 5	5.40
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[5-fluoro-1-[8-fluoro-7-[7-fluoro-3-hydroxy-8-(3-methoxypropyl)naphthalen-1-yl]-2-(2,2,2-trifluoroethoxy)pyrido[4,3-d]pyrimidin-4-yl]-3-methylpiperidin-3-yl]formamide?

The IUPAC name of N-[5-fluoro-1-[8-fluoro-7-[7-fluoro-3-hydroxy-8-(3-methoxypropyl)naphthalen-1-yl]-2-(2,2,2-trifluoroethoxy)pyrido[4,3-d]pyrimidin-4-yl]-3-methylpiperidin-3-yl]formamide (CID 177326212) is N-[5-fluoro-1-[8-fluoro-7-[7-fluoro-3-hydroxy-8-(3-methoxypropyl)naphthalen-1-yl]-2-(2,2,2-trifluoroethoxy)pyrido[4,3-d]pyrimidin-4-yl]-3-methylpiperidin-3-yl]formamide.

What is the SMILES notation for N-[5-fluoro-1-[8-fluoro-7-[7-fluoro-3-hydroxy-8-(3-methoxypropyl)naphthalen-1-yl]-2-(2,2,2-trifluoroethoxy)pyrido[4,3-d]pyrimidin-4-yl]-3-methylpiperidin-3-yl]formamide?

The canonical SMILES for N-[5-fluoro-1-[8-fluoro-7-[7-fluoro-3-hydroxy-8-(3-methoxypropyl)naphthalen-1-yl]-2-(2,2,2-trifluoroethoxy)pyrido[4,3-d]pyrimidin-4-yl]-3-methylpiperidin-3-yl]formamide is COCCCc1c(F)ccc2cc(O)cc(-c3ncc4c(N5CC(F)CC(C)(NC=O)C5)nc(OCC(F)(F)F)nc4c3F)c12.

What is the InChIKey of N-[5-fluoro-1-[8-fluoro-7-[7-fluoro-3-hydroxy-8-(3-methoxypropyl)naphthalen-1-yl]-2-(2,2,2-trifluoroethoxy)pyrido[4,3-d]pyrimidin-4-yl]-3-methylpiperidin-3-yl]formamide?

The InChIKey is MPOYVYOGZNDMLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29F6N5O4/c1-29(38-15-42)10-17(31)12-41(13-29)27-21-11-37-25(24(33)26(21)39-28(40-27)45-14-30(34,35)36)20-9-18(43)8-16-5-6-22(32)19(23(16)20)4-3-7-44-2/h5-6,8-9,11,15,17,43H,3-4,7,10,12-14H2,1-2H3,(H,38,42).

What are the key properties of N-[5-fluoro-1-[8-fluoro-7-[7-fluoro-3-hydroxy-8-(3-methoxypropyl)naphthalen-1-yl]-2-(2,2,2-trifluoroethoxy)pyrido[4,3-d]pyrimidin-4-yl]-3-methylpiperidin-3-yl]formamide?

N-[5-fluoro-1-[8-fluoro-7-[7-fluoro-3-hydroxy-8-(3-methoxypropyl)naphthalen-1-yl]-2-(2,2,2-trifluoroethoxy)pyrido[4,3-d]pyrimidin-4-yl]-3-methylpiperidin-3-yl]formamide has a molecular weight of 637.58 g/mol, XLogP of 5.40, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-fluoro-1-[8-fluoro-7-[7-fluoro-3-hydroxy-8-(3-methoxypropyl)naphthalen-1-yl]-2-(2,2,2-trifluoroethoxy)pyrido[4,3-d]pyrimidin-4-yl]-3-methylpiperidin-3-yl]formamide is sourced from PubChem (CID 177326212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).