3-[4-[1-(azetidin-1-yl)-2,2,2-trifluoroethyl]anilino]-1-[7-(cyclopropen-1-yl)oxonan-4-yl]-5H-pyrazolo[4,3-c]pyridin-4-one

C28H32F3N5O2 — CID 144713476

About 3-[4-[1-(azetidin-1-yl)-2,2,2-trifluoroethyl]anilino]-1-[7-(cyclopropen-1-yl)oxonan-4-yl]-5H-pyrazolo[4,3-c]pyridin-4-one

3-[4-[1-(azetidin-1-yl)-2,2,2-trifluoroethyl]anilino]-1-[7-(cyclopropen-1-yl)oxonan-4-yl]-5H-pyrazolo[4,3-c]pyridin-4-one (PubChem CID 144713476) has the molecular formula C28H32F3N5O2 and a molecular weight of 527.59 g/mol. Its IUPAC name is 3-[4-[1-(azetidin-1-yl)-2,2,2-trifluoroethyl]anilino]-1-[7-(cyclopropen-1-yl)oxonan-4-yl]-5H-pyrazolo[4,3-c]pyridin-4-one.

Molecular Properties

• Compound Name: 3-[4-[1-(azetidin-1-yl)-2,2,2-trifluoroethyl]anilino]-1-[7-(cyclopropen-1-yl)oxonan-4-yl]-5H-pyrazolo[4,3-c]pyridin-4-one
• PubChem CID: 144713476
• Molecular Formula: C28H32F3N5O2
• Molecular Weight: 527.59 g/mol
• Exact Mass: 527.25
• IUPAC Name: 3-[4-[1-(azetidin-1-yl)-2,2,2-trifluoroethyl]anilino]-1-[7-(cyclopropen-1-yl)oxonan-4-yl]-5H-pyrazolo[4,3-c]pyridin-4-one
• SMILES: O=c1[nH]ccc2c1c(Nc1ccc(C(N3CCC3)C(F)(F)F)cc1)nn2C1CCOCCC(C2=CC2)CC1
• InChI: InChI=1S/C28H32F3N5O2/c29-28(30,31)25(35-14-1-15-35)20-4-7-21(8-5-20)33-26-24-23(10-13-32-27(24)37)36(34-26)22-9-6-19(18-2-3-18)11-16-38-17-12-22/h2,4-5,7-8,10,13,19,22,25H,1,3,6,9,11-12,14-17H2,(H,32,37)(H,33,34)
• InChIKey: AGMMJZGZYQCRGF-UHFFFAOYSA-N
• XLogP: 5.86
• TPSA: 75.18 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	527.59
LogP ≤ 5	5.86
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[4-[1-(azetidin-1-yl)-2,2,2-trifluoroethyl]anilino]-1-[7-(cyclopropen-1-yl)oxonan-4-yl]-5H-pyrazolo[4,3-c]pyridin-4-one?

The IUPAC name of 3-[4-[1-(azetidin-1-yl)-2,2,2-trifluoroethyl]anilino]-1-[7-(cyclopropen-1-yl)oxonan-4-yl]-5H-pyrazolo[4,3-c]pyridin-4-one (CID 144713476) is 3-[4-[1-(azetidin-1-yl)-2,2,2-trifluoroethyl]anilino]-1-[7-(cyclopropen-1-yl)oxonan-4-yl]-5H-pyrazolo[4,3-c]pyridin-4-one.

What is the SMILES notation for 3-[4-[1-(azetidin-1-yl)-2,2,2-trifluoroethyl]anilino]-1-[7-(cyclopropen-1-yl)oxonan-4-yl]-5H-pyrazolo[4,3-c]pyridin-4-one?

The canonical SMILES for 3-[4-[1-(azetidin-1-yl)-2,2,2-trifluoroethyl]anilino]-1-[7-(cyclopropen-1-yl)oxonan-4-yl]-5H-pyrazolo[4,3-c]pyridin-4-one is O=c1[nH]ccc2c1c(Nc1ccc(C(N3CCC3)C(F)(F)F)cc1)nn2C1CCOCCC(C2=CC2)CC1.

What is the InChIKey of 3-[4-[1-(azetidin-1-yl)-2,2,2-trifluoroethyl]anilino]-1-[7-(cyclopropen-1-yl)oxonan-4-yl]-5H-pyrazolo[4,3-c]pyridin-4-one?

The InChIKey is AGMMJZGZYQCRGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32F3N5O2/c29-28(30,31)25(35-14-1-15-35)20-4-7-21(8-5-20)33-26-24-23(10-13-32-27(24)37)36(34-26)22-9-6-19(18-2-3-18)11-16-38-17-12-22/h2,4-5,7-8,10,13,19,22,25H,1,3,6,9,11-12,14-17H2,(H,32,37)(H,33,34).

What are the key properties of 3-[4-[1-(azetidin-1-yl)-2,2,2-trifluoroethyl]anilino]-1-[7-(cyclopropen-1-yl)oxonan-4-yl]-5H-pyrazolo[4,3-c]pyridin-4-one?

3-[4-[1-(azetidin-1-yl)-2,2,2-trifluoroethyl]anilino]-1-[7-(cyclopropen-1-yl)oxonan-4-yl]-5H-pyrazolo[4,3-c]pyridin-4-one has a molecular weight of 527.59 g/mol, XLogP of 5.86, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[1-(azetidin-1-yl)-2,2,2-trifluoroethyl]anilino]-1-[7-(cyclopropen-1-yl)oxonan-4-yl]-5H-pyrazolo[4,3-c]pyridin-4-one is sourced from PubChem (CID 144713476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).