3-[1-[5-pyridin-3-yl-1-(3,4,5-trifluorophenyl)pyrazole-3-carbonyl]piperidin-4-yl]-3,4-dihydro-1H-1,8-naphthyridin-2-one

C28H23F3N6O2 — CID 123752353

About 3-[1-[5-pyridin-3-yl-1-(3,4,5-trifluorophenyl)pyrazole-3-carbonyl]piperidin-4-yl]-3,4-dihydro-1H-1,8-naphthyridin-2-one

3-[1-[5-pyridin-3-yl-1-(3,4,5-trifluorophenyl)pyrazole-3-carbonyl]piperidin-4-yl]-3,4-dihydro-1H-1,8-naphthyridin-2-one (PubChem CID 123752353) has the molecular formula C28H23F3N6O2 and a molecular weight of 532.53 g/mol. Its IUPAC name is 3-[1-[5-pyridin-3-yl-1-(3,4,5-trifluorophenyl)pyrazole-3-carbonyl]piperidin-4-yl]-3,4-dihydro-1H-1,8-naphthyridin-2-one.

Molecular Properties

• Compound Name: 3-[1-[5-pyridin-3-yl-1-(3,4,5-trifluorophenyl)pyrazole-3-carbonyl]piperidin-4-yl]-3,4-dihydro-1H-1,8-naphthyridin-2-one
• PubChem CID: 123752353
• Molecular Formula: C28H23F3N6O2
• Molecular Weight: 532.53 g/mol
• Exact Mass: 532.18
• IUPAC Name: 3-[1-[5-pyridin-3-yl-1-(3,4,5-trifluorophenyl)pyrazole-3-carbonyl]piperidin-4-yl]-3,4-dihydro-1H-1,8-naphthyridin-2-one
• SMILES: O=C1Nc2ncccc2CC1C1CCN(C(=O)c2cc(-c3cccnc3)n(-c3cc(F)c(F)c(F)c3)n2)CC1
• InChI: InChI=1S/C28H23F3N6O2/c29-21-12-19(13-22(30)25(21)31)37-24(18-4-1-7-32-15-18)14-23(35-37)28(39)36-9-5-16(6-10-36)20-11-17-3-2-8-33-26(17)34-27(20)38/h1-4,7-8,12-16,20H,5-6,9-11H2,(H,33,34,38)
• InChIKey: ZYFYAFGXVGZXMG-UHFFFAOYSA-N
• XLogP: 4.41
• TPSA: 93.01 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	532.53
LogP ≤ 5	4.41
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[1-[5-pyridin-3-yl-1-(3,4,5-trifluorophenyl)pyrazole-3-carbonyl]piperidin-4-yl]-3,4-dihydro-1H-1,8-naphthyridin-2-one?

The IUPAC name of 3-[1-[5-pyridin-3-yl-1-(3,4,5-trifluorophenyl)pyrazole-3-carbonyl]piperidin-4-yl]-3,4-dihydro-1H-1,8-naphthyridin-2-one (CID 123752353) is 3-[1-[5-pyridin-3-yl-1-(3,4,5-trifluorophenyl)pyrazole-3-carbonyl]piperidin-4-yl]-3,4-dihydro-1H-1,8-naphthyridin-2-one.

What is the SMILES notation for 3-[1-[5-pyridin-3-yl-1-(3,4,5-trifluorophenyl)pyrazole-3-carbonyl]piperidin-4-yl]-3,4-dihydro-1H-1,8-naphthyridin-2-one?

The canonical SMILES for 3-[1-[5-pyridin-3-yl-1-(3,4,5-trifluorophenyl)pyrazole-3-carbonyl]piperidin-4-yl]-3,4-dihydro-1H-1,8-naphthyridin-2-one is O=C1Nc2ncccc2CC1C1CCN(C(=O)c2cc(-c3cccnc3)n(-c3cc(F)c(F)c(F)c3)n2)CC1.

What is the InChIKey of 3-[1-[5-pyridin-3-yl-1-(3,4,5-trifluorophenyl)pyrazole-3-carbonyl]piperidin-4-yl]-3,4-dihydro-1H-1,8-naphthyridin-2-one?

The InChIKey is ZYFYAFGXVGZXMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23F3N6O2/c29-21-12-19(13-22(30)25(21)31)37-24(18-4-1-7-32-15-18)14-23(35-37)28(39)36-9-5-16(6-10-36)20-11-17-3-2-8-33-26(17)34-27(20)38/h1-4,7-8,12-16,20H,5-6,9-11H2,(H,33,34,38).

What are the key properties of 3-[1-[5-pyridin-3-yl-1-(3,4,5-trifluorophenyl)pyrazole-3-carbonyl]piperidin-4-yl]-3,4-dihydro-1H-1,8-naphthyridin-2-one?

3-[1-[5-pyridin-3-yl-1-(3,4,5-trifluorophenyl)pyrazole-3-carbonyl]piperidin-4-yl]-3,4-dihydro-1H-1,8-naphthyridin-2-one has a molecular weight of 532.53 g/mol, XLogP of 4.41, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[1-[5-pyridin-3-yl-1-(3,4,5-trifluorophenyl)pyrazole-3-carbonyl]piperidin-4-yl]-3,4-dihydro-1H-1,8-naphthyridin-2-one is sourced from PubChem (CID 123752353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).