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

C23H21F2N7O2 — CID 162381482

IUPAC3-[2-(1-cyclopropyl-4,6-difluorobenzimidazol-5-yl)ethynyl]-5-(methylamino)-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)c2NC)C1
InChIInChI=1S/C23H21F2N7O2/c1-3-18(33)30-9-13(10-30)32-23(27-2)19(22(26)34)16(29-32)7-6-14-15(24)8-17-21(20(14)25)28-11-31(17)12-4-5-12/h3,8,11-13,27H,1,4-5,9-10H2,2H3,(H2,26,34)
InChIKeyYZBZMQJUSIJALW-UHFFFAOYSA-N
MW465.46 g/mol
LogP1.96
Rot. Bonds5

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

3-[2-(1-cyclopropyl-4,6-difluorobenzimidazol-5-yl)ethynyl]-5-(methylamino)-1-(1-prop-2-enoylazetidin-3-yl)pyrazole-4-carboxamide (PubChem CID 162381482) has the molecular formula C23H21F2N7O2 and a molecular weight of 465.46 g/mol. Its IUPAC name is 3-[2-(1-cyclopropyl-4,6-difluorobenzimidazol-5-yl)ethynyl]-5-(methylamino)-1-(1-prop-2-enoylazetidin-3-yl)pyrazole-4-carboxamide.

Molecular Properties

Compound Name3-[2-(1-cyclopropyl-4,6-difluorobenzimidazol-5-yl)ethynyl]-5-(methylamino)-1-(1-prop-2-enoylazetidin-3-yl)pyrazole-4-carboxamide
PubChem CID162381482
Molecular FormulaC23H21F2N7O2
Molecular Weight465.46 g/mol
Exact Mass465.17
IUPAC Name3-[2-(1-cyclopropyl-4,6-difluorobenzimidazol-5-yl)ethynyl]-5-(methylamino)-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)c2NC)C1
InChIInChI=1S/C23H21F2N7O2/c1-3-18(33)30-9-13(10-30)32-23(27-2)19(22(26)34)16(29-32)7-6-14-15(24)8-17-21(20(14)25)28-11-31(17)12-4-5-12/h3,8,11-13,27H,1,4-5,9-10H2,2H3,(H2,26,34)
InChIKeyYZBZMQJUSIJALW-UHFFFAOYSA-N
XLogP1.96
TPSA111.07 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.46
LogP ≤ 51.96
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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Frequently Asked Questions

What is the IUPAC name of 3-[2-(1-cyclopropyl-4,6-difluorobenzimidazol-5-yl)ethynyl]-5-(methylamino)-1-(1-prop-2-enoylazetidin-3-yl)pyrazole-4-carboxamide?
The IUPAC name of 3-[2-(1-cyclopropyl-4,6-difluorobenzimidazol-5-yl)ethynyl]-5-(methylamino)-1-(1-prop-2-enoylazetidin-3-yl)pyrazole-4-carboxamide (CID 162381482) is 3-[2-(1-cyclopropyl-4,6-difluorobenzimidazol-5-yl)ethynyl]-5-(methylamino)-1-(1-prop-2-enoylazetidin-3-yl)pyrazole-4-carboxamide.
What is the SMILES notation for 3-[2-(1-cyclopropyl-4,6-difluorobenzimidazol-5-yl)ethynyl]-5-(methylamino)-1-(1-prop-2-enoylazetidin-3-yl)pyrazole-4-carboxamide?
The canonical SMILES for 3-[2-(1-cyclopropyl-4,6-difluorobenzimidazol-5-yl)ethynyl]-5-(methylamino)-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)c2NC)C1.
What is the InChIKey of 3-[2-(1-cyclopropyl-4,6-difluorobenzimidazol-5-yl)ethynyl]-5-(methylamino)-1-(1-prop-2-enoylazetidin-3-yl)pyrazole-4-carboxamide?
The InChIKey is YZBZMQJUSIJALW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21F2N7O2/c1-3-18(33)30-9-13(10-30)32-23(27-2)19(22(26)34)16(29-32)7-6-14-15(24)8-17-21(20(14)25)28-11-31(17)12-4-5-12/h3,8,11-13,27H,1,4-5,9-10H2,2H3,(H2,26,34).
What are the key properties of 3-[2-(1-cyclopropyl-4,6-difluorobenzimidazol-5-yl)ethynyl]-5-(methylamino)-1-(1-prop-2-enoylazetidin-3-yl)pyrazole-4-carboxamide?
3-[2-(1-cyclopropyl-4,6-difluorobenzimidazol-5-yl)ethynyl]-5-(methylamino)-1-(1-prop-2-enoylazetidin-3-yl)pyrazole-4-carboxamide has a molecular weight of 465.46 g/mol, XLogP of 1.96, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(1-cyclopropyl-4,6-difluorobenzimidazol-5-yl)ethynyl]-5-(methylamino)-1-(1-prop-2-enoylazetidin-3-yl)pyrazole-4-carboxamide is sourced from PubChem (CID 162381482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).