3-[2-(2-amino-4-fluoro-1-methylbenzimidazol-5-yl)ethynyl]-1-[(5R)-5-(methoxymethyl)-1-prop-2-enoylpyrrolidin-3-yl]-5-(methylamino)pyrazole-4-carboxamide

C24H27FN8O3 — CID 167082008

About 3-[2-(2-amino-4-fluoro-1-methylbenzimidazol-5-yl)ethynyl]-1-[(5R)-5-(methoxymethyl)-1-prop-2-enoylpyrrolidin-3-yl]-5-(methylamino)pyrazole-4-carboxamide

3-[2-(2-amino-4-fluoro-1-methylbenzimidazol-5-yl)ethynyl]-1-[(5R)-5-(methoxymethyl)-1-prop-2-enoylpyrrolidin-3-yl]-5-(methylamino)pyrazole-4-carboxamide (PubChem CID 167082008) has the molecular formula C24H27FN8O3 and a molecular weight of 494.53 g/mol. Its IUPAC name is 3-[2-(2-amino-4-fluoro-1-methylbenzimidazol-5-yl)ethynyl]-1-[(5R)-5-(methoxymethyl)-1-prop-2-enoylpyrrolidin-3-yl]-5-(methylamino)pyrazole-4-carboxamide.

Molecular Properties

• Compound Name: 3-[2-(2-amino-4-fluoro-1-methylbenzimidazol-5-yl)ethynyl]-1-[(5R)-5-(methoxymethyl)-1-prop-2-enoylpyrrolidin-3-yl]-5-(methylamino)pyrazole-4-carboxamide
• PubChem CID: 167082008
• Molecular Formula: C24H27FN8O3
• Molecular Weight: 494.53 g/mol
• Exact Mass: 494.22
• IUPAC Name: 3-[2-(2-amino-4-fluoro-1-methylbenzimidazol-5-yl)ethynyl]-1-[(5R)-5-(methoxymethyl)-1-prop-2-enoylpyrrolidin-3-yl]-5-(methylamino)pyrazole-4-carboxamide
• SMILES: C=CC(=O)N1CC(n2nc(C#Cc3ccc4c(nc(N)n4C)c3F)c(C(N)=O)c2NC)C[C@@H]1COC
• InChI: InChI=1S/C24H27FN8O3/c1-5-18(34)32-11-14(10-15(32)12-36-4)33-23(28-2)19(22(26)35)16(30-33)8-6-13-7-9-17-21(20(13)25)29-24(27)31(17)3/h5,7,9,14-15,28H,1,10-12H2,2-4H3,(H2,26,35)(H2,27,29)/t14?,15-/m1/s1
• InChIKey: FHABCOZASWACSG-YSSOQSIOSA-N
• XLogP: 1.01
• TPSA: 146.32 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	494.53
LogP ≤ 5	1.01
H-Bond Donors ≤ 5	3
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 3-[2-(2-amino-4-fluoro-1-methylbenzimidazol-5-yl)ethynyl]-1-[(5R)-5-(methoxymethyl)-1-prop-2-enoylpyrrolidin-3-yl]-5-(methylamino)pyrazole-4-carboxamide?

The IUPAC name of 3-[2-(2-amino-4-fluoro-1-methylbenzimidazol-5-yl)ethynyl]-1-[(5R)-5-(methoxymethyl)-1-prop-2-enoylpyrrolidin-3-yl]-5-(methylamino)pyrazole-4-carboxamide (CID 167082008) is 3-[2-(2-amino-4-fluoro-1-methylbenzimidazol-5-yl)ethynyl]-1-[(5R)-5-(methoxymethyl)-1-prop-2-enoylpyrrolidin-3-yl]-5-(methylamino)pyrazole-4-carboxamide.

What is the SMILES notation for 3-[2-(2-amino-4-fluoro-1-methylbenzimidazol-5-yl)ethynyl]-1-[(5R)-5-(methoxymethyl)-1-prop-2-enoylpyrrolidin-3-yl]-5-(methylamino)pyrazole-4-carboxamide?

The canonical SMILES for 3-[2-(2-amino-4-fluoro-1-methylbenzimidazol-5-yl)ethynyl]-1-[(5R)-5-(methoxymethyl)-1-prop-2-enoylpyrrolidin-3-yl]-5-(methylamino)pyrazole-4-carboxamide is C=CC(=O)N1CC(n2nc(C#Cc3ccc4c(nc(N)n4C)c3F)c(C(N)=O)c2NC)C[C@@H]1COC.

What is the InChIKey of 3-[2-(2-amino-4-fluoro-1-methylbenzimidazol-5-yl)ethynyl]-1-[(5R)-5-(methoxymethyl)-1-prop-2-enoylpyrrolidin-3-yl]-5-(methylamino)pyrazole-4-carboxamide?

The InChIKey is FHABCOZASWACSG-YSSOQSIOSA-N. The full InChI is InChI=1S/C24H27FN8O3/c1-5-18(34)32-11-14(10-15(32)12-36-4)33-23(28-2)19(22(26)35)16(30-33)8-6-13-7-9-17-21(20(13)25)29-24(27)31(17)3/h5,7,9,14-15,28H,1,10-12H2,2-4H3,(H2,26,35)(H2,27,29)/t14?,15-/m1/s1.

What are the key properties of 3-[2-(2-amino-4-fluoro-1-methylbenzimidazol-5-yl)ethynyl]-1-[(5R)-5-(methoxymethyl)-1-prop-2-enoylpyrrolidin-3-yl]-5-(methylamino)pyrazole-4-carboxamide?

3-[2-(2-amino-4-fluoro-1-methylbenzimidazol-5-yl)ethynyl]-1-[(5R)-5-(methoxymethyl)-1-prop-2-enoylpyrrolidin-3-yl]-5-(methylamino)pyrazole-4-carboxamide has a molecular weight of 494.53 g/mol, XLogP of 1.01, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-(2-amino-4-fluoro-1-methylbenzimidazol-5-yl)ethynyl]-1-[(5R)-5-(methoxymethyl)-1-prop-2-enoylpyrrolidin-3-yl]-5-(methylamino)pyrazole-4-carboxamide is sourced from PubChem (CID 167082008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).