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

IUPAC3-[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
SMILESC=CC(=O)N1CC(n2nc(C#Cc3ccc4c(nc(N)n4C)c3F)c(C(N)=O)c2NC)C[C@@H]1COC
InChIInChI=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
InChIKeyFHABCOZASWACSG-YSSOQSIOSA-N
MW494.53 g/mol
LogP1.01
Rot. Bonds6

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 Name3-[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 CID167082008
Molecular FormulaC24H27FN8O3
Molecular Weight494.53 g/mol
Exact Mass494.22
IUPAC Name3-[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
SMILESC=CC(=O)N1CC(n2nc(C#Cc3ccc4c(nc(N)n4C)c3F)c(C(N)=O)c2NC)C[C@@H]1COC
InChIInChI=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
InChIKeyFHABCOZASWACSG-YSSOQSIOSA-N
XLogP1.01
TPSA146.32 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.53
LogP ≤ 51.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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).