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

C25H24ClF2N7O3 — CID 167081946

About 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

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 (PubChem CID 167081946) has the molecular formula C25H24ClF2N7O3 and a molecular weight of 543.96 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 167081946
• Molecular Formula: C25H24ClF2N7O3
• Molecular Weight: 543.96 g/mol
• Exact Mass: 543.16
• IUPAC Name: 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
• SMILES: C=CC(=O)N1C[C@@H](n2nc(C#Cc3cc4nc(C)n(C(F)F)c4cc3Cl)c(C(N)=O)c2NC)C/C1=C\OC
• InChI: InChI=1S/C25H24ClF2N7O3/c1-5-21(36)33-11-15(9-16(33)12-38-4)35-24(30-3)22(23(29)37)18(32-35)7-6-14-8-19-20(10-17(14)26)34(25(27)28)13(2)31-19/h5,8,10,12,15,25,30H,1,9,11H2,2-4H3,(H2,29,37)/b16-12+/t15-/m0/s1
• InChIKey: JWOXWGTYAQGDGR-DLEKYWELSA-N
• XLogP: 3.58
• TPSA: 120.30 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	543.96
LogP ≤ 5	3.58
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

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'}

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is C=CC(=O)N1C[C@@H](n2nc(C#Cc3cc4nc(C)n(C(F)F)c4cc3Cl)c(C(N)=O)c2NC)C/C1=C\OC.

What is the InChIKey of 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?

The InChIKey is JWOXWGTYAQGDGR-DLEKYWELSA-N. The full InChI is InChI=1S/C25H24ClF2N7O3/c1-5-21(36)33-11-15(9-16(33)12-38-4)35-24(30-3)22(23(29)37)18(32-35)7-6-14-8-19-20(10-17(14)26)34(25(27)28)13(2)31-19/h5,8,10,12,15,25,30H,1,9,11H2,2-4H3,(H2,29,37)/b16-12+/t15-/m0/s1.

What are the key properties of 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?

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 has a molecular weight of 543.96 g/mol, XLogP of 3.58, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 167081946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).