1-[3-[4-amino-3-[2-(3-fluoro-2-methoxy-4-pyridinyl)ethynyl]-7-methylpyrazolo[4,5-c]pyridin-1-yl]pyrrolidin-1-yl]prop-2-en-1-one

C22H21FN6O2 — CID 175459079

About 1-[3-[4-amino-3-[2-(3-fluoro-2-methoxy-4-pyridinyl)ethynyl]-7-methylpyrazolo[4,5-c]pyridin-1-yl]pyrrolidin-1-yl]prop-2-en-1-one

1-[3-[4-amino-3-[2-(3-fluoro-2-methoxy-4-pyridinyl)ethynyl]-7-methylpyrazolo[4,5-c]pyridin-1-yl]pyrrolidin-1-yl]prop-2-en-1-one (PubChem CID 175459079) has the molecular formula C22H21FN6O2 and a molecular weight of 420.45 g/mol. Its IUPAC name is 1-[3-[4-amino-3-[2-(3-fluoro-2-methoxy-4-pyridinyl)ethynyl]-7-methylpyrazolo[4,5-c]pyridin-1-yl]pyrrolidin-1-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: 1-[3-[4-amino-3-[2-(3-fluoro-2-methoxy-4-pyridinyl)ethynyl]-7-methylpyrazolo[4,5-c]pyridin-1-yl]pyrrolidin-1-yl]prop-2-en-1-one
• PubChem CID: 175459079
• Molecular Formula: C22H21FN6O2
• Molecular Weight: 420.45 g/mol
• Exact Mass: 420.17
• IUPAC Name: 1-[3-[4-amino-3-[2-(3-fluoro-2-methoxy-4-pyridinyl)ethynyl]-7-methylpyrazolo[4,5-c]pyridin-1-yl]pyrrolidin-1-yl]prop-2-en-1-one
• SMILES: C=CC(=O)N1CCC(n2nc(C#Cc3ccnc(OC)c3F)c3c(N)ncc(C)c32)C1
• InChI: InChI=1S/C22H21FN6O2/c1-4-17(30)28-10-8-15(12-28)29-20-13(2)11-26-21(24)18(20)16(27-29)6-5-14-7-9-25-22(31-3)19(14)23/h4,7,9,11,15H,1,8,10,12H2,2-3H3,(H2,24,26)
• InChIKey: KUUPHMBGJYKXPL-UHFFFAOYSA-N
• XLogP: 2.22
• TPSA: 99.16 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	420.45
LogP ≤ 5	2.22
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[3-[4-amino-3-[2-(3-fluoro-2-methoxy-4-pyridinyl)ethynyl]-7-methylpyrazolo[4,5-c]pyridin-1-yl]pyrrolidin-1-yl]prop-2-en-1-one?

The IUPAC name of 1-[3-[4-amino-3-[2-(3-fluoro-2-methoxy-4-pyridinyl)ethynyl]-7-methylpyrazolo[4,5-c]pyridin-1-yl]pyrrolidin-1-yl]prop-2-en-1-one (CID 175459079) is 1-[3-[4-amino-3-[2-(3-fluoro-2-methoxy-4-pyridinyl)ethynyl]-7-methylpyrazolo[4,5-c]pyridin-1-yl]pyrrolidin-1-yl]prop-2-en-1-one.

What is the SMILES notation for 1-[3-[4-amino-3-[2-(3-fluoro-2-methoxy-4-pyridinyl)ethynyl]-7-methylpyrazolo[4,5-c]pyridin-1-yl]pyrrolidin-1-yl]prop-2-en-1-one?

The canonical SMILES for 1-[3-[4-amino-3-[2-(3-fluoro-2-methoxy-4-pyridinyl)ethynyl]-7-methylpyrazolo[4,5-c]pyridin-1-yl]pyrrolidin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCC(n2nc(C#Cc3ccnc(OC)c3F)c3c(N)ncc(C)c32)C1.

What is the InChIKey of 1-[3-[4-amino-3-[2-(3-fluoro-2-methoxy-4-pyridinyl)ethynyl]-7-methylpyrazolo[4,5-c]pyridin-1-yl]pyrrolidin-1-yl]prop-2-en-1-one?

The InChIKey is KUUPHMBGJYKXPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21FN6O2/c1-4-17(30)28-10-8-15(12-28)29-20-13(2)11-26-21(24)18(20)16(27-29)6-5-14-7-9-25-22(31-3)19(14)23/h4,7,9,11,15H,1,8,10,12H2,2-3H3,(H2,24,26).

What are the key properties of 1-[3-[4-amino-3-[2-(3-fluoro-2-methoxy-4-pyridinyl)ethynyl]-7-methylpyrazolo[4,5-c]pyridin-1-yl]pyrrolidin-1-yl]prop-2-en-1-one?

1-[3-[4-amino-3-[2-(3-fluoro-2-methoxy-4-pyridinyl)ethynyl]-7-methylpyrazolo[4,5-c]pyridin-1-yl]pyrrolidin-1-yl]prop-2-en-1-one has a molecular weight of 420.45 g/mol, XLogP of 2.22, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[4-amino-3-[2-(3-fluoro-2-methoxy-4-pyridinyl)ethynyl]-7-methylpyrazolo[4,5-c]pyridin-1-yl]pyrrolidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 175459079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).