5-amino-3-[2-(1-cyclopropyl-4,6-difluorobenzimidazol-5-yl)ethynyl]-1-(1-prop-2-enoylazetidin-3-yl)pyrazole-4-carboxamide

C22H19F2N7O2 — CID 162381477

IUPAC5-amino-3-[2-(1-cyclopropyl-4,6-difluorobenzimidazol-5-yl)ethynyl]-1-(1-prop-2-enoylazetidin-3-yl)pyrazole-4-carboxamide
SMILESC=CC(=O)N1CC(n2nc(C#Cc3c(F)cc4c(ncn4C4CC4)c3F)c(C(N)=O)c2N)C1
InChIInChI=1S/C22H19F2N7O2/c1-2-17(32)29-8-12(9-29)31-21(25)18(22(26)33)15(28-31)6-5-13-14(23)7-16-20(19(13)24)27-10-30(16)11-3-4-11/h2,7,10-12H,1,3-4,8-9,25H2,(H2,26,33)
InChIKeyCIQJIMZSKPTOGS-UHFFFAOYSA-N
MW451.44 g/mol
LogP1.50
Rot. Bonds4

About 5-amino-3-[2-(1-cyclopropyl-4,6-difluorobenzimidazol-5-yl)ethynyl]-1-(1-prop-2-enoylazetidin-3-yl)pyrazole-4-carboxamide

5-amino-3-[2-(1-cyclopropyl-4,6-difluorobenzimidazol-5-yl)ethynyl]-1-(1-prop-2-enoylazetidin-3-yl)pyrazole-4-carboxamide (PubChem CID 162381477) has the molecular formula C22H19F2N7O2 and a molecular weight of 451.44 g/mol. Its IUPAC name is 5-amino-3-[2-(1-cyclopropyl-4,6-difluorobenzimidazol-5-yl)ethynyl]-1-(1-prop-2-enoylazetidin-3-yl)pyrazole-4-carboxamide.

Molecular Properties

Compound Name5-amino-3-[2-(1-cyclopropyl-4,6-difluorobenzimidazol-5-yl)ethynyl]-1-(1-prop-2-enoylazetidin-3-yl)pyrazole-4-carboxamide
PubChem CID162381477
Molecular FormulaC22H19F2N7O2
Molecular Weight451.44 g/mol
Exact Mass451.16
IUPAC Name5-amino-3-[2-(1-cyclopropyl-4,6-difluorobenzimidazol-5-yl)ethynyl]-1-(1-prop-2-enoylazetidin-3-yl)pyrazole-4-carboxamide
SMILESC=CC(=O)N1CC(n2nc(C#Cc3c(F)cc4c(ncn4C4CC4)c3F)c(C(N)=O)c2N)C1
InChIInChI=1S/C22H19F2N7O2/c1-2-17(32)29-8-12(9-29)31-21(25)18(22(26)33)15(28-31)6-5-13-14(23)7-16-20(19(13)24)27-10-30(16)11-3-4-11/h2,7,10-12H,1,3-4,8-9,25H2,(H2,26,33)
InChIKeyCIQJIMZSKPTOGS-UHFFFAOYSA-N
XLogP1.50
TPSA125.06 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.44
LogP ≤ 51.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

5-amino-3-bromo-1-(1-prop-2-enoylazetidin-3-yl)pyrazole-4-carboxamide;5-amino-3-[2-(1-cyclopropyl-4,6-difluorobenzimidazol-5-yl)ethynyl]-1-(1-prop-2-enoylazetidin-3-yl)pyrazole-4-carboxamide;2-(1-cyclopropyl-4,6-difluorobenzimidazol-5-yl)ethynyl-trimethylsilane
CID 165020446
3-[2-(1-cyclopropyl-4,6-difluorobenzimidazol-5-yl)ethynyl]-5-(methylamino)-1-(1-prop-2-enoylazetidin-3-yl)pyrazole-4-carboxamide
CID 162381482
5-amino-3-[2-(1-cyclopropyl-4,6-difluorobenzimidazol-5-yl)ethynyl]-1-[(3S,5R)-5-(hydroxymethyl)-1-prop-2-enoylpyrrolidin-3-yl]pyrazole-4-carboxamide;5-amino-3-[2-(1-cyclopropyl-4,6-difluorobenzimidazol-5-yl)ethynyl]-1-[(3S,5R)-5-(methoxymethyl)-1-prop-2-enoylpyrrolidin-3-yl]pyrazole-4-carboxamide
CID 164985255
5-amino-3-[2-(1-cyclopropyl-4,6-difluorobenzimidazol-5-yl)ethynyl]-1-[(3S,5R)-5-(methoxymethyl)pyrrolidin-3-yl]pyrazole-4-carboxamide
CID 164780075
3-[2-(1-ethyl-4,6-difluorobenzimidazol-5-yl)ethynyl]-5-(3-morpholin-4-ylpropylamino)-1-(1-prop-2-enoylpyrrolidin-3-yl)pyrazole-4-carboxamide
CID 167081947
N-tert-butyl-3-[2-(1-cyclopropyl-6-fluorobenzimidazol-5-yl)ethynyl]-5-(methylamino)-1-(1-prop-2-enoylazetidin-3-yl)pyrazole-4-carboxamide
CID 162381858
3-[2-(1-cyclopropyl-6-fluorobenzimidazol-5-yl)ethynyl]-1-[1-(2-fluoroprop-2-enoyl)azetidin-3-yl]-5-(methylamino)pyrazole-4-carboxamide
CID 162381240
tert-butyl 3-[3-bromo-4-isocyano-5-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrazol-1-yl]azetidine-1-carboxylate;tert-butyl 3-[4-carbamoyl-3-[2-(1-cyclopropyl-4,6-difluorobenzimidazol-5-yl)ethynyl]-5-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrazol-1-yl]azetidine-1-carboxylate;tert-butyl 3-[3-[2-(1-cyclopropyl-4,6-difluorobenzimidazol-5-yl)ethynyl]-4-isocyano-5-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrazol-1-yl]azetidine-1-carboxylate;2-(1-cyclopropyl-4,6-difluorobenzimidazol-5-yl)ethynyl-trimethylsilane
CID 165043207
3-[2-[4,6-difluoro-1-(2,2,2-trifluoroethyl)benzimidazol-5-yl]ethynyl]-1-[(3S,5S)-5-(methoxymethyl)-1-prop-2-enoylpyrrolidin-3-yl]-5-(methylamino)pyrazole-4-carboxamide
CID 164780188
3-[2-[4,6-difluoro-1-(2,2,2-trifluoroethyl)benzimidazol-5-yl]ethynyl]-1-[(3S,5R)-5-(methoxymethyl)-1-prop-2-enoylpyrrolidin-3-yl]-5-(methylamino)pyrazole-4-carboxamide
CID 162381598
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
5-[2-(1-cyclopropyl-4,6-difluorobenzimidazol-5-yl)ethynyl]-3-(2-hydroxyethylamino)-1H-pyrazole-4-carboxamide;1-[2-(methoxymethyl)pyrrolidin-1-yl]prop-2-en-1-one
CID 162380770

Frequently Asked Questions

What is the IUPAC name of 5-amino-3-[2-(1-cyclopropyl-4,6-difluorobenzimidazol-5-yl)ethynyl]-1-(1-prop-2-enoylazetidin-3-yl)pyrazole-4-carboxamide?
The IUPAC name of 5-amino-3-[2-(1-cyclopropyl-4,6-difluorobenzimidazol-5-yl)ethynyl]-1-(1-prop-2-enoylazetidin-3-yl)pyrazole-4-carboxamide (CID 162381477) is 5-amino-3-[2-(1-cyclopropyl-4,6-difluorobenzimidazol-5-yl)ethynyl]-1-(1-prop-2-enoylazetidin-3-yl)pyrazole-4-carboxamide.
What is the SMILES notation for 5-amino-3-[2-(1-cyclopropyl-4,6-difluorobenzimidazol-5-yl)ethynyl]-1-(1-prop-2-enoylazetidin-3-yl)pyrazole-4-carboxamide?
The canonical SMILES for 5-amino-3-[2-(1-cyclopropyl-4,6-difluorobenzimidazol-5-yl)ethynyl]-1-(1-prop-2-enoylazetidin-3-yl)pyrazole-4-carboxamide is C=CC(=O)N1CC(n2nc(C#Cc3c(F)cc4c(ncn4C4CC4)c3F)c(C(N)=O)c2N)C1.
What is the InChIKey of 5-amino-3-[2-(1-cyclopropyl-4,6-difluorobenzimidazol-5-yl)ethynyl]-1-(1-prop-2-enoylazetidin-3-yl)pyrazole-4-carboxamide?
The InChIKey is CIQJIMZSKPTOGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19F2N7O2/c1-2-17(32)29-8-12(9-29)31-21(25)18(22(26)33)15(28-31)6-5-13-14(23)7-16-20(19(13)24)27-10-30(16)11-3-4-11/h2,7,10-12H,1,3-4,8-9,25H2,(H2,26,33).
What are the key properties of 5-amino-3-[2-(1-cyclopropyl-4,6-difluorobenzimidazol-5-yl)ethynyl]-1-(1-prop-2-enoylazetidin-3-yl)pyrazole-4-carboxamide?
5-amino-3-[2-(1-cyclopropyl-4,6-difluorobenzimidazol-5-yl)ethynyl]-1-(1-prop-2-enoylazetidin-3-yl)pyrazole-4-carboxamide has a molecular weight of 451.44 g/mol, XLogP of 1.50, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-3-[2-(1-cyclopropyl-4,6-difluorobenzimidazol-5-yl)ethynyl]-1-(1-prop-2-enoylazetidin-3-yl)pyrazole-4-carboxamide is sourced from PubChem (CID 162381477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).