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

C31H33FN6O3 — CID 164882580

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

N-[3-fluoro-4-[4-[[5-[(3R)-3-(hydroxymethyl)pyrrolidin-1-yl]-2-pyridinyl]amino]-5-oxo-6H-1,6-naphthyridin-2-yl]phenyl]cyclohexanecarboxamide (PubChem CID 164882580) has the molecular formula C31H33FN6O3 and a molecular weight of 556.64 g/mol. Its IUPAC name is N-[3-fluoro-4-[4-[[5-[(3R)-3-(hydroxymethyl)pyrrolidin-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-[(3R)-3-(hydroxymethyl)pyrrolidin-1-yl]-2-pyridinyl]amino]-5-oxo-6H-1,6-naphthyridin-2-yl]phenyl]cyclohexanecarboxamide
• PubChem CID: 164882580
• Molecular Formula: C31H33FN6O3
• Molecular Weight: 556.64 g/mol
• Exact Mass: 556.26
• IUPAC Name: N-[3-fluoro-4-[4-[[5-[(3R)-3-(hydroxymethyl)pyrrolidin-1-yl]-2-pyridinyl]amino]-5-oxo-6H-1,6-naphthyridin-2-yl]phenyl]cyclohexanecarboxamide
• SMILES: O=C(Nc1ccc(-c2cc(Nc3ccc(N4CC[C@@H](CO)C4)cn3)c3c(=O)[nH]ccc3n2)c(F)c1)C1CCCCC1
• InChI: InChI=1S/C31H33FN6O3/c32-24-14-21(35-30(40)20-4-2-1-3-5-20)6-8-23(24)26-15-27(29-25(36-26)10-12-33-31(29)41)37-28-9-7-22(16-34-28)38-13-11-19(17-38)18-39/h6-10,12,14-16,19-20,39H,1-5,11,13,17-18H2,(H,33,41)(H,35,40)(H,34,36,37)/t19-/m1/s1
• InChIKey: RUDVPKSBDLNGPO-LJQANCHMSA-N
• XLogP: 5.21
• TPSA: 123.24 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	556.64
LogP ≤ 5	5.21
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-[(3R)-3-(hydroxymethyl)pyrrolidin-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-[(3R)-3-(hydroxymethyl)pyrrolidin-1-yl]-2-pyridinyl]amino]-5-oxo-6H-1,6-naphthyridin-2-yl]phenyl]cyclohexanecarboxamide (CID 164882580) is N-[3-fluoro-4-[4-[[5-[(3R)-3-(hydroxymethyl)pyrrolidin-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-[(3R)-3-(hydroxymethyl)pyrrolidin-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-[(3R)-3-(hydroxymethyl)pyrrolidin-1-yl]-2-pyridinyl]amino]-5-oxo-6H-1,6-naphthyridin-2-yl]phenyl]cyclohexanecarboxamide is O=C(Nc1ccc(-c2cc(Nc3ccc(N4CC[C@@H](CO)C4)cn3)c3c(=O)[nH]ccc3n2)c(F)c1)C1CCCCC1.

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

The InChIKey is RUDVPKSBDLNGPO-LJQANCHMSA-N. The full InChI is InChI=1S/C31H33FN6O3/c32-24-14-21(35-30(40)20-4-2-1-3-5-20)6-8-23(24)26-15-27(29-25(36-26)10-12-33-31(29)41)37-28-9-7-22(16-34-28)38-13-11-19(17-38)18-39/h6-10,12,14-16,19-20,39H,1-5,11,13,17-18H2,(H,33,41)(H,35,40)(H,34,36,37)/t19-/m1/s1.

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

N-[3-fluoro-4-[4-[[5-[(3R)-3-(hydroxymethyl)pyrrolidin-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 5.21, 7 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-[(3R)-3-(hydroxymethyl)pyrrolidin-1-yl]-2-pyridinyl]amino]-5-oxo-6H-1,6-naphthyridin-2-yl]phenyl]cyclohexanecarboxamide is sourced from PubChem (CID 164882580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).