1-[(3S)-3-[4-amino-3-[2-(1-cyclopropylbenzimidazol-5-yl)ethynyl]-7-(1-methylpyrazol-3-yl)pyrazolo[4,5-c]pyridin-1-yl]pyrrolidin-1-yl]prop-2-en-1-one

C29H27N9O — CID 176733173

About 1-[(3S)-3-[4-amino-3-[2-(1-cyclopropylbenzimidazol-5-yl)ethynyl]-7-(1-methylpyrazol-3-yl)pyrazolo[4,5-c]pyridin-1-yl]pyrrolidin-1-yl]prop-2-en-1-one

1-[(3S)-3-[4-amino-3-[2-(1-cyclopropylbenzimidazol-5-yl)ethynyl]-7-(1-methylpyrazol-3-yl)pyrazolo[4,5-c]pyridin-1-yl]pyrrolidin-1-yl]prop-2-en-1-one (PubChem CID 176733173) has the molecular formula C29H27N9O and a molecular weight of 517.60 g/mol. Its IUPAC name is 1-[(3S)-3-[4-amino-3-[2-(1-cyclopropylbenzimidazol-5-yl)ethynyl]-7-(1-methylpyrazol-3-yl)pyrazolo[4,5-c]pyridin-1-yl]pyrrolidin-1-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: 1-[(3S)-3-[4-amino-3-[2-(1-cyclopropylbenzimidazol-5-yl)ethynyl]-7-(1-methylpyrazol-3-yl)pyrazolo[4,5-c]pyridin-1-yl]pyrrolidin-1-yl]prop-2-en-1-one
• PubChem CID: 176733173
• Molecular Formula: C29H27N9O
• Molecular Weight: 517.60 g/mol
• Exact Mass: 517.23
• IUPAC Name: 1-[(3S)-3-[4-amino-3-[2-(1-cyclopropylbenzimidazol-5-yl)ethynyl]-7-(1-methylpyrazol-3-yl)pyrazolo[4,5-c]pyridin-1-yl]pyrrolidin-1-yl]prop-2-en-1-one
• SMILES: C=CC(=O)N1CC[C@H](n2nc(C#Cc3ccc4c(c3)ncn4C3CC3)c3c(N)ncc(-c4ccn(C)n4)c32)C1
• InChI: InChI=1S/C29H27N9O/c1-3-26(39)36-13-10-20(16-36)38-28-21(22-11-12-35(2)33-22)15-31-29(30)27(28)23(34-38)8-4-18-5-9-25-24(14-18)32-17-37(25)19-6-7-19/h3,5,9,11-12,14-15,17,19-20H,1,6-7,10,13,16H2,2H3,(H2,30,31)/t20-/m0/s1
• InChIKey: CTPYMOFLIRDLGX-FQEVSTJZSA-N
• XLogP: 3.46
• TPSA: 112.68 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	517.60
LogP ≤ 5	3.46
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

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-[(3S)-3-[4-amino-3-[2-(1-cyclopropylbenzimidazol-5-yl)ethynyl]-7-(1-methylpyrazol-3-yl)pyrazolo[4,5-c]pyridin-1-yl]pyrrolidin-1-yl]prop-2-en-1-one?

The IUPAC name of 1-[(3S)-3-[4-amino-3-[2-(1-cyclopropylbenzimidazol-5-yl)ethynyl]-7-(1-methylpyrazol-3-yl)pyrazolo[4,5-c]pyridin-1-yl]pyrrolidin-1-yl]prop-2-en-1-one (CID 176733173) is 1-[(3S)-3-[4-amino-3-[2-(1-cyclopropylbenzimidazol-5-yl)ethynyl]-7-(1-methylpyrazol-3-yl)pyrazolo[4,5-c]pyridin-1-yl]pyrrolidin-1-yl]prop-2-en-1-one.

What is the SMILES notation for 1-[(3S)-3-[4-amino-3-[2-(1-cyclopropylbenzimidazol-5-yl)ethynyl]-7-(1-methylpyrazol-3-yl)pyrazolo[4,5-c]pyridin-1-yl]pyrrolidin-1-yl]prop-2-en-1-one?

The canonical SMILES for 1-[(3S)-3-[4-amino-3-[2-(1-cyclopropylbenzimidazol-5-yl)ethynyl]-7-(1-methylpyrazol-3-yl)pyrazolo[4,5-c]pyridin-1-yl]pyrrolidin-1-yl]prop-2-en-1-one is C=CC(=O)N1CC[C@H](n2nc(C#Cc3ccc4c(c3)ncn4C3CC3)c3c(N)ncc(-c4ccn(C)n4)c32)C1.

What is the InChIKey of 1-[(3S)-3-[4-amino-3-[2-(1-cyclopropylbenzimidazol-5-yl)ethynyl]-7-(1-methylpyrazol-3-yl)pyrazolo[4,5-c]pyridin-1-yl]pyrrolidin-1-yl]prop-2-en-1-one?

The InChIKey is CTPYMOFLIRDLGX-FQEVSTJZSA-N. The full InChI is InChI=1S/C29H27N9O/c1-3-26(39)36-13-10-20(16-36)38-28-21(22-11-12-35(2)33-22)15-31-29(30)27(28)23(34-38)8-4-18-5-9-25-24(14-18)32-17-37(25)19-6-7-19/h3,5,9,11-12,14-15,17,19-20H,1,6-7,10,13,16H2,2H3,(H2,30,31)/t20-/m0/s1.

What are the key properties of 1-[(3S)-3-[4-amino-3-[2-(1-cyclopropylbenzimidazol-5-yl)ethynyl]-7-(1-methylpyrazol-3-yl)pyrazolo[4,5-c]pyridin-1-yl]pyrrolidin-1-yl]prop-2-en-1-one?

1-[(3S)-3-[4-amino-3-[2-(1-cyclopropylbenzimidazol-5-yl)ethynyl]-7-(1-methylpyrazol-3-yl)pyrazolo[4,5-c]pyridin-1-yl]pyrrolidin-1-yl]prop-2-en-1-one has a molecular weight of 517.60 g/mol, XLogP of 3.46, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(3S)-3-[4-amino-3-[2-(1-cyclopropylbenzimidazol-5-yl)ethynyl]-7-(1-methylpyrazol-3-yl)pyrazolo[4,5-c]pyridin-1-yl]pyrrolidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 176733173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).