N-[3-fluoro-4-[4-[(5-morpholin-4-yl-2-pyridinyl)amino]-5-oxo-6H-1,6-naphthyridin-2-yl]phenyl]cyclohexanecarboxamide

C30H31FN6O3 — CID 164882414

About N-[3-fluoro-4-[4-[(5-morpholin-4-yl-2-pyridinyl)amino]-5-oxo-6H-1,6-naphthyridin-2-yl]phenyl]cyclohexanecarboxamide

N-[3-fluoro-4-[4-[(5-morpholin-4-yl-2-pyridinyl)amino]-5-oxo-6H-1,6-naphthyridin-2-yl]phenyl]cyclohexanecarboxamide (PubChem CID 164882414) has the molecular formula C30H31FN6O3 and a molecular weight of 542.62 g/mol. Its IUPAC name is N-[3-fluoro-4-[4-[(5-morpholin-4-yl-2-pyridinyl)amino]-5-oxo-6H-1,6-naphthyridin-2-yl]phenyl]cyclohexanecarboxamide.

Molecular Properties

• Compound Name: N-[3-fluoro-4-[4-[(5-morpholin-4-yl-2-pyridinyl)amino]-5-oxo-6H-1,6-naphthyridin-2-yl]phenyl]cyclohexanecarboxamide
• PubChem CID: 164882414
• Molecular Formula: C30H31FN6O3
• Molecular Weight: 542.62 g/mol
• Exact Mass: 542.24
• IUPAC Name: N-[3-fluoro-4-[4-[(5-morpholin-4-yl-2-pyridinyl)amino]-5-oxo-6H-1,6-naphthyridin-2-yl]phenyl]cyclohexanecarboxamide
• SMILES: O=C(Nc1ccc(-c2cc(Nc3ccc(N4CCOCC4)cn3)c3c(=O)[nH]ccc3n2)c(F)c1)C1CCCCC1
• InChI: InChI=1S/C30H31FN6O3/c31-23-16-20(34-29(38)19-4-2-1-3-5-19)6-8-22(23)25-17-26(28-24(35-25)10-11-32-30(28)39)36-27-9-7-21(18-33-27)37-12-14-40-15-13-37/h6-11,16-19H,1-5,12-15H2,(H,32,39)(H,34,38)(H,33,35,36)
• InChIKey: JWEBBQLAHWBYJM-UHFFFAOYSA-N
• XLogP: 5.22
• TPSA: 112.24 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	542.62
LogP ≤ 5	5.22
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[3-fluoro-4-[4-[(5-morpholin-4-yl-2-pyridinyl)amino]-5-oxo-6H-1,6-naphthyridin-2-yl]phenyl]cyclohexanecarboxamide?

The IUPAC name of N-[3-fluoro-4-[4-[(5-morpholin-4-yl-2-pyridinyl)amino]-5-oxo-6H-1,6-naphthyridin-2-yl]phenyl]cyclohexanecarboxamide (CID 164882414) is N-[3-fluoro-4-[4-[(5-morpholin-4-yl-2-pyridinyl)amino]-5-oxo-6H-1,6-naphthyridin-2-yl]phenyl]cyclohexanecarboxamide.

What is the SMILES notation for N-[3-fluoro-4-[4-[(5-morpholin-4-yl-2-pyridinyl)amino]-5-oxo-6H-1,6-naphthyridin-2-yl]phenyl]cyclohexanecarboxamide?

The canonical SMILES for N-[3-fluoro-4-[4-[(5-morpholin-4-yl-2-pyridinyl)amino]-5-oxo-6H-1,6-naphthyridin-2-yl]phenyl]cyclohexanecarboxamide is O=C(Nc1ccc(-c2cc(Nc3ccc(N4CCOCC4)cn3)c3c(=O)[nH]ccc3n2)c(F)c1)C1CCCCC1.

What is the InChIKey of N-[3-fluoro-4-[4-[(5-morpholin-4-yl-2-pyridinyl)amino]-5-oxo-6H-1,6-naphthyridin-2-yl]phenyl]cyclohexanecarboxamide?

The InChIKey is JWEBBQLAHWBYJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31FN6O3/c31-23-16-20(34-29(38)19-4-2-1-3-5-19)6-8-22(23)25-17-26(28-24(35-25)10-11-32-30(28)39)36-27-9-7-21(18-33-27)37-12-14-40-15-13-37/h6-11,16-19H,1-5,12-15H2,(H,32,39)(H,34,38)(H,33,35,36).

What are the key properties of N-[3-fluoro-4-[4-[(5-morpholin-4-yl-2-pyridinyl)amino]-5-oxo-6H-1,6-naphthyridin-2-yl]phenyl]cyclohexanecarboxamide?

N-[3-fluoro-4-[4-[(5-morpholin-4-yl-2-pyridinyl)amino]-5-oxo-6H-1,6-naphthyridin-2-yl]phenyl]cyclohexanecarboxamide has a molecular weight of 542.62 g/mol, XLogP of 5.22, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-fluoro-4-[4-[(5-morpholin-4-yl-2-pyridinyl)amino]-5-oxo-6H-1,6-naphthyridin-2-yl]phenyl]cyclohexanecarboxamide is sourced from PubChem (CID 164882414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).