3-[2-(3-ethyl-4-fluorobenzimidazol-5-yl)ethynyl]-1-[(3S,5E)-5-(methoxymethylidene)-1-prop-2-enoylpyrrolidin-3-yl]-5-(methylamino)pyrazole-4-carboxamide

C25H26FN7O3 — CID 167081984

IUPAC3-[2-(3-ethyl-4-fluorobenzimidazol-5-yl)ethynyl]-1-[(3S,5E)-5-(methoxymethylidene)-1-prop-2-enoylpyrrolidin-3-yl]-5-(methylamino)pyrazole-4-carboxamide
SMILESC=CC(=O)N1C[C@@H](n2nc(C#Cc3ccc4ncn(CC)c4c3F)c(C(N)=O)c2NC)C/C1=C\OC
InChIInChI=1S/C25H26FN7O3/c1-5-20(34)32-12-16(11-17(32)13-36-4)33-25(28-3)21(24(27)35)18(30-33)9-7-15-8-10-19-23(22(15)26)31(6-2)14-29-19/h5,8,10,13-14,16,28H,1,6,11-12H2,2-4H3,(H2,27,35)/b17-13+/t16-/m0/s1
InChIKeySPSJIXWKOMKQOW-YKBBIGDRSA-N
MW491.53 g/mol
LogP2.38
Rot. Bonds6

About 3-[2-(3-ethyl-4-fluorobenzimidazol-5-yl)ethynyl]-1-[(3S,5E)-5-(methoxymethylidene)-1-prop-2-enoylpyrrolidin-3-yl]-5-(methylamino)pyrazole-4-carboxamide

3-[2-(3-ethyl-4-fluorobenzimidazol-5-yl)ethynyl]-1-[(3S,5E)-5-(methoxymethylidene)-1-prop-2-enoylpyrrolidin-3-yl]-5-(methylamino)pyrazole-4-carboxamide (PubChem CID 167081984) has the molecular formula C25H26FN7O3 and a molecular weight of 491.53 g/mol. Its IUPAC name is 3-[2-(3-ethyl-4-fluorobenzimidazol-5-yl)ethynyl]-1-[(3S,5E)-5-(methoxymethylidene)-1-prop-2-enoylpyrrolidin-3-yl]-5-(methylamino)pyrazole-4-carboxamide.

Molecular Properties

Compound Name3-[2-(3-ethyl-4-fluorobenzimidazol-5-yl)ethynyl]-1-[(3S,5E)-5-(methoxymethylidene)-1-prop-2-enoylpyrrolidin-3-yl]-5-(methylamino)pyrazole-4-carboxamide
PubChem CID167081984
Molecular FormulaC25H26FN7O3
Molecular Weight491.53 g/mol
Exact Mass491.21
IUPAC Name3-[2-(3-ethyl-4-fluorobenzimidazol-5-yl)ethynyl]-1-[(3S,5E)-5-(methoxymethylidene)-1-prop-2-enoylpyrrolidin-3-yl]-5-(methylamino)pyrazole-4-carboxamide
SMILESC=CC(=O)N1C[C@@H](n2nc(C#Cc3ccc4ncn(CC)c4c3F)c(C(N)=O)c2NC)C/C1=C\OC
InChIInChI=1S/C25H26FN7O3/c1-5-20(34)32-12-16(11-17(32)13-36-4)33-25(28-3)21(24(27)35)18(30-33)9-7-15-8-10-19-23(22(15)26)31(6-2)14-29-19/h5,8,10,13-14,16,28H,1,6,11-12H2,2-4H3,(H2,27,35)/b17-13+/t16-/m0/s1
InChIKeySPSJIXWKOMKQOW-YKBBIGDRSA-N
XLogP2.38
TPSA120.30 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.53
LogP ≤ 52.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

3-[2-(1-ethylbenzimidazol-5-yl)ethynyl]-1-[(3S,5E)-5-(methoxymethylidene)-1-prop-2-enoylpyrrolidin-3-yl]-5-(methylamino)pyrazole-4-carboxamide
CID 167081917
3-[2-(4-chloro-1-ethyl-2-methylbenzimidazol-5-yl)ethynyl]-1-[(3S,5E)-5-(methoxymethylidene)-1-prop-2-enoylpyrrolidin-3-yl]-5-(methylamino)pyrazole-4-carboxamide
CID 167081927
3-[2-(1,3-benzothiazol-2-yl)ethynyl]-1-[(3S,5E)-5-(methoxymethylidene)-1-prop-2-enoylpyrrolidin-3-yl]-5-(methylamino)pyrazole-4-carboxamide
CID 167082003
3-[2-(1-ethylindazol-5-yl)ethynyl]-1-[(3S,5E)-5-(methoxymethylidene)-1-prop-2-enoylpyrrolidin-3-yl]-5-(methylamino)pyrazole-4-carboxamide
CID 167081967
3-[2-(2-cyclopropyl-1-methylbenzimidazol-5-yl)ethynyl]-1-[(3S,5E)-5-(methoxymethylidene)-1-prop-2-enoylpyrrolidin-3-yl]-5-(methylamino)pyrazole-4-carboxamide
CID 167081938
3-[2-[6-chloro-1-(difluoromethyl)-2-methylbenzimidazol-5-yl]ethynyl]-1-[(3S,5E)-5-(methoxymethylidene)-1-prop-2-enoylpyrrolidin-3-yl]-5-(methylamino)pyrazole-4-carboxamide
CID 167081946
3-[2-(1-cyclopropyl-2-methylbenzimidazol-5-yl)ethynyl]-1-[(3S,5E)-5-(methoxymethylidene)-1-prop-2-enoylpyrrolidin-3-yl]-5-(methylamino)pyrazole-4-carboxamide
CID 167081981
3-[2-(1-ethyl-6-fluorobenzimidazol-5-yl)ethynyl]-5-(methylamino)-1-(1-prop-2-enoylpyrrolidin-3-yl)pyrazole-4-carboxamide
CID 162380625
3-[2-(6-chloro-1-ethylbenzimidazol-5-yl)ethynyl]-1-[(3S,5R)-5-(hydroxymethyl)-1-prop-2-enoylpyrrolidin-3-yl]-5-(methylamino)pyrazole-4-carboxamide
CID 162381308
3-[2-(1-cyclopropyl-6,7-difluorobenzimidazol-5-yl)ethynyl]-5-(methylamino)-1-[(3S,5S)-5-methyl-1-prop-2-enoylpyrrolidin-3-yl]pyrazole-4-carboxamide;sulfane
CID 164972946
3-[2-(1-cyclopropyl-6-fluorobenzimidazol-5-yl)ethynyl]-1-[(3S,5R)-5-(hydroxymethyl)-1-prop-2-enoylpyrrolidin-3-yl]-5-(methylamino)pyrazole-4-carboxamide
CID 162380967
3-[2-(4-fluoro-1,2-dimethylbenzimidazol-5-yl)ethynyl]-1-[(3S,5R)-5-(methoxymethyl)-1-prop-2-enoylpyrrolidin-3-yl]-5-(methylamino)pyrazole-4-carboxamide
CID 162381241

Frequently Asked Questions

What is the IUPAC name of 3-[2-(3-ethyl-4-fluorobenzimidazol-5-yl)ethynyl]-1-[(3S,5E)-5-(methoxymethylidene)-1-prop-2-enoylpyrrolidin-3-yl]-5-(methylamino)pyrazole-4-carboxamide?
The IUPAC name of 3-[2-(3-ethyl-4-fluorobenzimidazol-5-yl)ethynyl]-1-[(3S,5E)-5-(methoxymethylidene)-1-prop-2-enoylpyrrolidin-3-yl]-5-(methylamino)pyrazole-4-carboxamide (CID 167081984) is 3-[2-(3-ethyl-4-fluorobenzimidazol-5-yl)ethynyl]-1-[(3S,5E)-5-(methoxymethylidene)-1-prop-2-enoylpyrrolidin-3-yl]-5-(methylamino)pyrazole-4-carboxamide.
What is the SMILES notation for 3-[2-(3-ethyl-4-fluorobenzimidazol-5-yl)ethynyl]-1-[(3S,5E)-5-(methoxymethylidene)-1-prop-2-enoylpyrrolidin-3-yl]-5-(methylamino)pyrazole-4-carboxamide?
The canonical SMILES for 3-[2-(3-ethyl-4-fluorobenzimidazol-5-yl)ethynyl]-1-[(3S,5E)-5-(methoxymethylidene)-1-prop-2-enoylpyrrolidin-3-yl]-5-(methylamino)pyrazole-4-carboxamide is C=CC(=O)N1C[C@@H](n2nc(C#Cc3ccc4ncn(CC)c4c3F)c(C(N)=O)c2NC)C/C1=C\OC.
What is the InChIKey of 3-[2-(3-ethyl-4-fluorobenzimidazol-5-yl)ethynyl]-1-[(3S,5E)-5-(methoxymethylidene)-1-prop-2-enoylpyrrolidin-3-yl]-5-(methylamino)pyrazole-4-carboxamide?
The InChIKey is SPSJIXWKOMKQOW-YKBBIGDRSA-N. The full InChI is InChI=1S/C25H26FN7O3/c1-5-20(34)32-12-16(11-17(32)13-36-4)33-25(28-3)21(24(27)35)18(30-33)9-7-15-8-10-19-23(22(15)26)31(6-2)14-29-19/h5,8,10,13-14,16,28H,1,6,11-12H2,2-4H3,(H2,27,35)/b17-13+/t16-/m0/s1.
What are the key properties of 3-[2-(3-ethyl-4-fluorobenzimidazol-5-yl)ethynyl]-1-[(3S,5E)-5-(methoxymethylidene)-1-prop-2-enoylpyrrolidin-3-yl]-5-(methylamino)pyrazole-4-carboxamide?
3-[2-(3-ethyl-4-fluorobenzimidazol-5-yl)ethynyl]-1-[(3S,5E)-5-(methoxymethylidene)-1-prop-2-enoylpyrrolidin-3-yl]-5-(methylamino)pyrazole-4-carboxamide has a molecular weight of 491.53 g/mol, XLogP of 2.38, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(3-ethyl-4-fluorobenzimidazol-5-yl)ethynyl]-1-[(3S,5E)-5-(methoxymethylidene)-1-prop-2-enoylpyrrolidin-3-yl]-5-(methylamino)pyrazole-4-carboxamide is sourced from PubChem (CID 167081984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).