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

C31H33FN6O3 — CID 167232846

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

N-[3-fluoro-4-[4-[[5-[(3S)-3-hydroxypiperidin-1-yl]-2-pyridinyl]amino]-5-oxo-6H-1,6-naphthyridin-2-yl]phenyl]cyclohexanecarboxamide (PubChem CID 167232846) has the molecular formula C31H33FN6O3 and a molecular weight of 556.64 g/mol. Its IUPAC name is N-[3-fluoro-4-[4-[[5-[(3S)-3-hydroxypiperidin-1-yl]-2-pyridinyl]amino]-5-oxo-6H-1,6-naphthyridin-2-yl]phenyl]cyclohexanecarboxamide.

Molecular Properties

• Compound Name: N-[3-fluoro-4-[4-[[5-[(3S)-3-hydroxypiperidin-1-yl]-2-pyridinyl]amino]-5-oxo-6H-1,6-naphthyridin-2-yl]phenyl]cyclohexanecarboxamide
• PubChem CID: 167232846
• Molecular Formula: C31H33FN6O3
• Molecular Weight: 556.64 g/mol
• Exact Mass: 556.26
• IUPAC Name: N-[3-fluoro-4-[4-[[5-[(3S)-3-hydroxypiperidin-1-yl]-2-pyridinyl]amino]-5-oxo-6H-1,6-naphthyridin-2-yl]phenyl]cyclohexanecarboxamide
• SMILES: O=C(Nc1ccc(-c2cc(Nc3ccc(N4CCC[C@H](O)C4)cn3)c3c(=O)[nH]ccc3n2)c(F)c1)C1CCCCC1
• InChI: InChI=1S/C31H33FN6O3/c32-24-15-20(35-30(40)19-5-2-1-3-6-19)8-10-23(24)26-16-27(29-25(36-26)12-13-33-31(29)41)37-28-11-9-21(17-34-28)38-14-4-7-22(39)18-38/h8-13,15-17,19,22,39H,1-7,14,18H2,(H,33,41)(H,35,40)(H,34,36,37)/t22-/m0/s1
• InChIKey: UDXCRXJHLRFBFV-QFIPXVFZSA-N
• XLogP: 5.35
• TPSA: 123.24 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	556.64
LogP ≤ 5	5.35
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of N-[3-fluoro-4-[4-[[5-[(3S)-3-hydroxypiperidin-1-yl]-2-pyridinyl]amino]-5-oxo-6H-1,6-naphthyridin-2-yl]phenyl]cyclohexanecarboxamide (CID 167232846) is N-[3-fluoro-4-[4-[[5-[(3S)-3-hydroxypiperidin-1-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-[(3S)-3-hydroxypiperidin-1-yl]-2-pyridinyl]amino]-5-oxo-6H-1,6-naphthyridin-2-yl]phenyl]cyclohexanecarboxamide?

The canonical SMILES for N-[3-fluoro-4-[4-[[5-[(3S)-3-hydroxypiperidin-1-yl]-2-pyridinyl]amino]-5-oxo-6H-1,6-naphthyridin-2-yl]phenyl]cyclohexanecarboxamide is O=C(Nc1ccc(-c2cc(Nc3ccc(N4CCC[C@H](O)C4)cn3)c3c(=O)[nH]ccc3n2)c(F)c1)C1CCCCC1.

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

The InChIKey is UDXCRXJHLRFBFV-QFIPXVFZSA-N. The full InChI is InChI=1S/C31H33FN6O3/c32-24-15-20(35-30(40)19-5-2-1-3-6-19)8-10-23(24)26-16-27(29-25(36-26)12-13-33-31(29)41)37-28-11-9-21(17-34-28)38-14-4-7-22(39)18-38/h8-13,15-17,19,22,39H,1-7,14,18H2,(H,33,41)(H,35,40)(H,34,36,37)/t22-/m0/s1.

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

N-[3-fluoro-4-[4-[[5-[(3S)-3-hydroxypiperidin-1-yl]-2-pyridinyl]amino]-5-oxo-6H-1,6-naphthyridin-2-yl]phenyl]cyclohexanecarboxamide has a molecular weight of 556.64 g/mol, XLogP of 5.35, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-fluoro-4-[4-[[5-[(3S)-3-hydroxypiperidin-1-yl]-2-pyridinyl]amino]-5-oxo-6H-1,6-naphthyridin-2-yl]phenyl]cyclohexanecarboxamide is sourced from PubChem (CID 167232846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).