1-[6-(2-fluoropropan-2-yl)-2-pyridinyl]-2-prop-2-enyl-6-(1,2,3,4-tetrahydroisoquinolin-6-ylamino)pyrazolo[4,3-c]pyridin-3-one

C26H27FN6O — CID 138538307

About 1-[6-(2-fluoropropan-2-yl)-2-pyridinyl]-2-prop-2-enyl-6-(1,2,3,4-tetrahydroisoquinolin-6-ylamino)pyrazolo[4,3-c]pyridin-3-one

1-[6-(2-fluoropropan-2-yl)-2-pyridinyl]-2-prop-2-enyl-6-(1,2,3,4-tetrahydroisoquinolin-6-ylamino)pyrazolo[4,3-c]pyridin-3-one (PubChem CID 138538307) has the molecular formula C26H27FN6O and a molecular weight of 458.54 g/mol. Its IUPAC name is 1-[6-(2-fluoropropan-2-yl)-2-pyridinyl]-2-prop-2-enyl-6-(1,2,3,4-tetrahydroisoquinolin-6-ylamino)pyrazolo[4,3-c]pyridin-3-one.

Molecular Properties

• Compound Name: 1-[6-(2-fluoropropan-2-yl)-2-pyridinyl]-2-prop-2-enyl-6-(1,2,3,4-tetrahydroisoquinolin-6-ylamino)pyrazolo[4,3-c]pyridin-3-one
• PubChem CID: 138538307
• Molecular Formula: C26H27FN6O
• Molecular Weight: 458.54 g/mol
• Exact Mass: 458.22
• IUPAC Name: 1-[6-(2-fluoropropan-2-yl)-2-pyridinyl]-2-prop-2-enyl-6-(1,2,3,4-tetrahydroisoquinolin-6-ylamino)pyrazolo[4,3-c]pyridin-3-one
• SMILES: C=CCn1c(=O)c2cnc(Nc3ccc4c(c3)CCNC4)cc2n1-c1cccc(C(C)(C)F)n1
• InChI: InChI=1S/C26H27FN6O/c1-4-12-32-25(34)20-16-29-23(30-19-9-8-18-15-28-11-10-17(18)13-19)14-21(20)33(32)24-7-5-6-22(31-24)26(2,3)27/h4-9,13-14,16,28H,1,10-12,15H2,2-3H3,(H,29,30)
• InChIKey: LOUPEBBFOPPYBO-UHFFFAOYSA-N
• XLogP: 4.36
• TPSA: 76.77 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	458.54
LogP ≤ 5	4.36
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[6-(2-fluoropropan-2-yl)-2-pyridinyl]-2-prop-2-enyl-6-(1,2,3,4-tetrahydroisoquinolin-6-ylamino)pyrazolo[4,3-c]pyridin-3-one?

The IUPAC name of 1-[6-(2-fluoropropan-2-yl)-2-pyridinyl]-2-prop-2-enyl-6-(1,2,3,4-tetrahydroisoquinolin-6-ylamino)pyrazolo[4,3-c]pyridin-3-one (CID 138538307) is 1-[6-(2-fluoropropan-2-yl)-2-pyridinyl]-2-prop-2-enyl-6-(1,2,3,4-tetrahydroisoquinolin-6-ylamino)pyrazolo[4,3-c]pyridin-3-one.

What is the SMILES notation for 1-[6-(2-fluoropropan-2-yl)-2-pyridinyl]-2-prop-2-enyl-6-(1,2,3,4-tetrahydroisoquinolin-6-ylamino)pyrazolo[4,3-c]pyridin-3-one?

The canonical SMILES for 1-[6-(2-fluoropropan-2-yl)-2-pyridinyl]-2-prop-2-enyl-6-(1,2,3,4-tetrahydroisoquinolin-6-ylamino)pyrazolo[4,3-c]pyridin-3-one is C=CCn1c(=O)c2cnc(Nc3ccc4c(c3)CCNC4)cc2n1-c1cccc(C(C)(C)F)n1.

What is the InChIKey of 1-[6-(2-fluoropropan-2-yl)-2-pyridinyl]-2-prop-2-enyl-6-(1,2,3,4-tetrahydroisoquinolin-6-ylamino)pyrazolo[4,3-c]pyridin-3-one?

The InChIKey is LOUPEBBFOPPYBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27FN6O/c1-4-12-32-25(34)20-16-29-23(30-19-9-8-18-15-28-11-10-17(18)13-19)14-21(20)33(32)24-7-5-6-22(31-24)26(2,3)27/h4-9,13-14,16,28H,1,10-12,15H2,2-3H3,(H,29,30).

What are the key properties of 1-[6-(2-fluoropropan-2-yl)-2-pyridinyl]-2-prop-2-enyl-6-(1,2,3,4-tetrahydroisoquinolin-6-ylamino)pyrazolo[4,3-c]pyridin-3-one?

1-[6-(2-fluoropropan-2-yl)-2-pyridinyl]-2-prop-2-enyl-6-(1,2,3,4-tetrahydroisoquinolin-6-ylamino)pyrazolo[4,3-c]pyridin-3-one has a molecular weight of 458.54 g/mol, XLogP of 4.36, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[6-(2-fluoropropan-2-yl)-2-pyridinyl]-2-prop-2-enyl-6-(1,2,3,4-tetrahydroisoquinolin-6-ylamino)pyrazolo[4,3-c]pyridin-3-one is sourced from PubChem (CID 138538307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).