N-[(Z)-2-[3-chloro-6-[(2R)-2-(5-fluoro-2-methoxyphenyl)pyrrolidin-1-yl]-1,5-naphthyridin-4-yl]ethylideneamino]-N-ethenylpiperidin-4-amine

C28H32ClFN6O — CID 166749928

About N-[(Z)-2-[3-chloro-6-[(2R)-2-(5-fluoro-2-methoxyphenyl)pyrrolidin-1-yl]-1,5-naphthyridin-4-yl]ethylideneamino]-N-ethenylpiperidin-4-amine

N-[(Z)-2-[3-chloro-6-[(2R)-2-(5-fluoro-2-methoxyphenyl)pyrrolidin-1-yl]-1,5-naphthyridin-4-yl]ethylideneamino]-N-ethenylpiperidin-4-amine (PubChem CID 166749928) has the molecular formula C28H32ClFN6O and a molecular weight of 523.06 g/mol. Its IUPAC name is N-[(Z)-2-[3-chloro-6-[(2R)-2-(5-fluoro-2-methoxyphenyl)pyrrolidin-1-yl]-1,5-naphthyridin-4-yl]ethylideneamino]-N-ethenylpiperidin-4-amine.

Molecular Properties

• Compound Name: N-[(Z)-2-[3-chloro-6-[(2R)-2-(5-fluoro-2-methoxyphenyl)pyrrolidin-1-yl]-1,5-naphthyridin-4-yl]ethylideneamino]-N-ethenylpiperidin-4-amine
• PubChem CID: 166749928
• Molecular Formula: C28H32ClFN6O
• Molecular Weight: 523.06 g/mol
• Exact Mass: 522.23
• IUPAC Name: N-[(Z)-2-[3-chloro-6-[(2R)-2-(5-fluoro-2-methoxyphenyl)pyrrolidin-1-yl]-1,5-naphthyridin-4-yl]ethylideneamino]-N-ethenylpiperidin-4-amine
• SMILES: C=CN(/N=C\Cc1c(Cl)cnc2ccc(N3CCC[C@@H]3c3cc(F)ccc3OC)nc12)C1CCNCC1
• InChI: InChI=1S/C28H32ClFN6O/c1-3-36(20-10-13-31-14-11-20)33-15-12-21-23(29)18-32-24-7-9-27(34-28(21)24)35-16-4-5-25(35)22-17-19(30)6-8-26(22)37-2/h3,6-9,15,17-18,20,25,31H,1,4-5,10-14,16H2,2H3/b33-15-/t25-/m1/s1
• InChIKey: NFVIJTBVSPGXHH-WSRVDXEQSA-N
• XLogP: 5.50
• TPSA: 65.88 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	523.06
LogP ≤ 5	5.50
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-2-[3-chloro-6-[(2R)-2-(5-fluoro-2-methoxyphenyl)pyrrolidin-1-yl]-1,5-naphthyridin-4-yl]ethylideneamino]-N-ethenylpiperidin-4-amine?

The IUPAC name of N-[(Z)-2-[3-chloro-6-[(2R)-2-(5-fluoro-2-methoxyphenyl)pyrrolidin-1-yl]-1,5-naphthyridin-4-yl]ethylideneamino]-N-ethenylpiperidin-4-amine (CID 166749928) is N-[(Z)-2-[3-chloro-6-[(2R)-2-(5-fluoro-2-methoxyphenyl)pyrrolidin-1-yl]-1,5-naphthyridin-4-yl]ethylideneamino]-N-ethenylpiperidin-4-amine.

What is the SMILES notation for N-[(Z)-2-[3-chloro-6-[(2R)-2-(5-fluoro-2-methoxyphenyl)pyrrolidin-1-yl]-1,5-naphthyridin-4-yl]ethylideneamino]-N-ethenylpiperidin-4-amine?

The canonical SMILES for N-[(Z)-2-[3-chloro-6-[(2R)-2-(5-fluoro-2-methoxyphenyl)pyrrolidin-1-yl]-1,5-naphthyridin-4-yl]ethylideneamino]-N-ethenylpiperidin-4-amine is C=CN(/N=C\Cc1c(Cl)cnc2ccc(N3CCC[C@@H]3c3cc(F)ccc3OC)nc12)C1CCNCC1.

What is the InChIKey of N-[(Z)-2-[3-chloro-6-[(2R)-2-(5-fluoro-2-methoxyphenyl)pyrrolidin-1-yl]-1,5-naphthyridin-4-yl]ethylideneamino]-N-ethenylpiperidin-4-amine?

The InChIKey is NFVIJTBVSPGXHH-WSRVDXEQSA-N. The full InChI is InChI=1S/C28H32ClFN6O/c1-3-36(20-10-13-31-14-11-20)33-15-12-21-23(29)18-32-24-7-9-27(34-28(21)24)35-16-4-5-25(35)22-17-19(30)6-8-26(22)37-2/h3,6-9,15,17-18,20,25,31H,1,4-5,10-14,16H2,2H3/b33-15-/t25-/m1/s1.

What are the key properties of N-[(Z)-2-[3-chloro-6-[(2R)-2-(5-fluoro-2-methoxyphenyl)pyrrolidin-1-yl]-1,5-naphthyridin-4-yl]ethylideneamino]-N-ethenylpiperidin-4-amine?

N-[(Z)-2-[3-chloro-6-[(2R)-2-(5-fluoro-2-methoxyphenyl)pyrrolidin-1-yl]-1,5-naphthyridin-4-yl]ethylideneamino]-N-ethenylpiperidin-4-amine has a molecular weight of 523.06 g/mol, XLogP of 5.50, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(Z)-2-[3-chloro-6-[(2R)-2-(5-fluoro-2-methoxyphenyl)pyrrolidin-1-yl]-1,5-naphthyridin-4-yl]ethylideneamino]-N-ethenylpiperidin-4-amine is sourced from PubChem (CID 166749928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).