3-[2-[1-(difluoromethyl)-6-fluorobenzimidazol-5-yl]ethynyl]-5-(methylamino)-1-[(3S,5R)-1-prop-2-enoyl-5-(trifluoromethoxymethyl)pyrrolidin-3-yl]pyrazole-4-carboxamide;1-(difluoromethyl)-6-fluoro-5-iodobenzimidazole;3-ethynyl-5-(methylamino)-1-[(3S,5R)-1-prop-2-enoyl-5-(trifluoromethoxymethyl)pyrrolidin-3-yl]pyrazole-4-carboxamide

C48H43F12IN14O6 — CID 165088459

IUPAC3-[2-[1-(difluoromethyl)-6-fluorobenzimidazol-5-yl]ethynyl]-5-(methylamino)-1-[(3S,5R)-1-prop-2-enoyl-5-(trifluoromethoxymethyl)pyrrolidin-3-yl]pyrazole-4-carboxamide;1-(difluoromethyl)-6-fluoro-5-iodobenzimidazole;3-ethynyl-5-(methylamino)-1-[(3S,5R)-1-prop-2-enoyl-5-(trifluoromethoxymethyl)pyrrolidin-3-yl]pyrazole-4-carboxamide
SMILESC#Cc1nn([C@H]2C[C@H](COC(F)(F)F)N(C(=O)C=C)C2)c(NC)c1C(N)=O.C=CC(=O)N1C[C@@H](n2nc(C#Cc3cc4ncn(C(F)F)c4cc3F)c(C(N)=O)c2NC)C[C@@H]1COC(F)(F)F.Fc1cc2c(cc1I)ncn2C(F)F
InChIInChI=1S/C24H21F6N7O3.C16H18F3N5O3.C8H4F3IN2/c1-3-19(38)35-9-13(7-14(35)10-40-24(28,29)30)37-22(32-2)20(21(31)39)16(34-37)5-4-12-6-17-18(8-15(12)25)36(11-33-17)23(26)27;1-4-11-13(14(20)26)15(21-3)24(22-11)9-6-10(8-27-16(17,18)19)23(7-9)12(25)5-2;9-4-1-7-6(2-5(4)12)13-3-14(7)8(10)11/h3,6,8,11,13-14,23,32H,1,7,9-10H2,2H3,(H2,31,39);1,5,9-10,21H,2,6-8H2,3H3,(H2,20,26);1-3,8H/t13-,14+;9-,10+;/m00./s1
InChIKeyWHIQWVYYQNAMDS-XYVCUPEGSA-N
MW1266.84 g/mol
LogP7.22
Rot. Bonds14

About 3-[2-[1-(difluoromethyl)-6-fluorobenzimidazol-5-yl]ethynyl]-5-(methylamino)-1-[(3S,5R)-1-prop-2-enoyl-5-(trifluoromethoxymethyl)pyrrolidin-3-yl]pyrazole-4-carboxamide;1-(difluoromethyl)-6-fluoro-5-iodobenzimidazole;3-ethynyl-5-(methylamino)-1-[(3S,5R)-1-prop-2-enoyl-5-(trifluoromethoxymethyl)pyrrolidin-3-yl]pyrazole-4-carboxamide

3-[2-[1-(difluoromethyl)-6-fluorobenzimidazol-5-yl]ethynyl]-5-(methylamino)-1-[(3S,5R)-1-prop-2-enoyl-5-(trifluoromethoxymethyl)pyrrolidin-3-yl]pyrazole-4-carboxamide;1-(difluoromethyl)-6-fluoro-5-iodobenzimidazole;3-ethynyl-5-(methylamino)-1-[(3S,5R)-1-prop-2-enoyl-5-(trifluoromethoxymethyl)pyrrolidin-3-yl]pyrazole-4-carboxamide (PubChem CID 165088459) has the molecular formula C48H43F12IN14O6 and a molecular weight of 1266.84 g/mol. Its IUPAC name is 3-[2-[1-(difluoromethyl)-6-fluorobenzimidazol-5-yl]ethynyl]-5-(methylamino)-1-[(3S,5R)-1-prop-2-enoyl-5-(trifluoromethoxymethyl)pyrrolidin-3-yl]pyrazole-4-carboxamide;1-(difluoromethyl)-6-fluoro-5-iodobenzimidazole;3-ethynyl-5-(methylamino)-1-[(3S,5R)-1-prop-2-enoyl-5-(trifluoromethoxymethyl)pyrrolidin-3-yl]pyrazole-4-carboxamide.

Molecular Properties

Compound Name3-[2-[1-(difluoromethyl)-6-fluorobenzimidazol-5-yl]ethynyl]-5-(methylamino)-1-[(3S,5R)-1-prop-2-enoyl-5-(trifluoromethoxymethyl)pyrrolidin-3-yl]pyrazole-4-carboxamide;1-(difluoromethyl)-6-fluoro-5-iodobenzimidazole;3-ethynyl-5-(methylamino)-1-[(3S,5R)-1-prop-2-enoyl-5-(trifluoromethoxymethyl)pyrrolidin-3-yl]pyrazole-4-carboxamide
PubChem CID165088459
Molecular FormulaC48H43F12IN14O6
Molecular Weight1266.84 g/mol
Exact Mass1266.23
IUPAC Name3-[2-[1-(difluoromethyl)-6-fluorobenzimidazol-5-yl]ethynyl]-5-(methylamino)-1-[(3S,5R)-1-prop-2-enoyl-5-(trifluoromethoxymethyl)pyrrolidin-3-yl]pyrazole-4-carboxamide;1-(difluoromethyl)-6-fluoro-5-iodobenzimidazole;3-ethynyl-5-(methylamino)-1-[(3S,5R)-1-prop-2-enoyl-5-(trifluoromethoxymethyl)pyrrolidin-3-yl]pyrazole-4-carboxamide
SMILESC#Cc1nn([C@H]2C[C@H](COC(F)(F)F)N(C(=O)C=C)C2)c(NC)c1C(N)=O.C=CC(=O)N1C[C@@H](n2nc(C#Cc3cc4ncn(C(F)F)c4cc3F)c(C(N)=O)c2NC)C[C@@H]1COC(F)(F)F.Fc1cc2c(cc1I)ncn2C(F)F
InChIInChI=1S/C24H21F6N7O3.C16H18F3N5O3.C8H4F3IN2/c1-3-19(38)35-9-13(7-14(35)10-40-24(28,29)30)37-22(32-2)20(21(31)39)16(34-37)5-4-12-6-17-18(8-15(12)25)36(11-33-17)23(26)27;1-4-11-13(14(20)26)15(21-3)24(22-11)9-6-10(8-27-16(17,18)19)23(7-9)12(25)5-2;9-4-1-7-6(2-5(4)12)13-3-14(7)8(10)11/h3,6,8,11,13-14,23,32H,1,7,9-10H2,2H3,(H2,31,39);1,5,9-10,21H,2,6-8H2,3H3,(H2,20,26);1-3,8H/t13-,14+;9-,10+;/m00./s1
InChIKeyWHIQWVYYQNAMDS-XYVCUPEGSA-N
XLogP7.22
TPSA240.60 Ų
H-Bond Donors4
H-Bond Acceptors16
Rotatable Bonds14
Heavy Atoms81
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001266.84
LogP ≤ 57.22
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', '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-[6-fluoro-1-(oxetan-3-yl)benzimidazol-5-yl]ethynyl]-1-[(3S,5R)-5-(methoxymethyl)-1-prop-2-enoylpyrrolidin-3-yl]-5-(methylamino)pyrazole-4-carboxamide
CID 162381766
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
2,2-difluoro-2-fluorosulfonylacetic acid;5,7-difluoro-6-iodo-3H-indole;3-[2-[1-(difluoromethyl)-4,6-difluorobenzimidazol-5-yl]ethynyl]-1-[(3S,5R)-5-(methoxymethyl)-1-prop-2-enoylpyrrolidin-3-yl]-5-(methylamino)pyrazole-4-carboxamide;bis(1-(difluoromethyl)-4,6-difluoro-5-iodobenzimidazole);1-(difluoromethyl)-5,7-difluoro-6-iodobenzimidazole;3-ethynyl-1-[(3S,5R)-5-(methoxymethyl)-1-prop-2-enoylpyrrolidin-3-yl]-5-(methylamino)pyrazole-4-carboxamide
CID 165013070
3-[2-(6-fluoro-4-methylquinolin-7-yl)ethynyl]-1-[(3S,5R)-5-(methoxymethyl)-1-prop-2-enoylpyrrolidin-3-yl]-5-(methylamino)pyrazole-4-carboxamide
CID 162381485
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-[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-(difluoromethyl)-4,6-difluoro-2-methylbenzimidazol-5-yl]ethynyl]-1-[(3S,5R)-5-(methoxymethyl)-1-prop-2-enoylpyrrolidin-3-yl]-5-(methylamino)pyrazole-4-carboxamide
CID 162380615
3-[2-(6-fluoro-3H-benzimidazol-5-yl)ethynyl]-5-(methylamino)-1-[[(3S,5R)-1-prop-2-enoyl-5-(trifluoromethoxymethyl)pyrrolidin-3-yl]methyl]pyrazole-4-carboxamide
CID 167082071
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-(1-cyclopropyl-6-fluoro-2-methylbenzimidazol-5-yl)ethynyl]-1-[(5R)-5-[(1S)-1-hydroxyethyl]-1-prop-2-enoylpyrrolidin-3-yl]-5-(methylamino)pyrazole-4-carboxamide
CID 167082007
3-[2-(1-cyclopropyl-6-fluoro-2-methylbenzimidazol-5-yl)ethynyl]-1-[(3S,5R)-5-[(1R)-1-hydroxyethyl]-1-prop-2-enoylpyrrolidin-3-yl]-5-(methylamino)pyrazole-4-carboxamide;sulfane
CID 165043804

Frequently Asked Questions

What is the IUPAC name of 3-[2-[1-(difluoromethyl)-6-fluorobenzimidazol-5-yl]ethynyl]-5-(methylamino)-1-[(3S,5R)-1-prop-2-enoyl-5-(trifluoromethoxymethyl)pyrrolidin-3-yl]pyrazole-4-carboxamide;1-(difluoromethyl)-6-fluoro-5-iodobenzimidazole;3-ethynyl-5-(methylamino)-1-[(3S,5R)-1-prop-2-enoyl-5-(trifluoromethoxymethyl)pyrrolidin-3-yl]pyrazole-4-carboxamide?
The IUPAC name of 3-[2-[1-(difluoromethyl)-6-fluorobenzimidazol-5-yl]ethynyl]-5-(methylamino)-1-[(3S,5R)-1-prop-2-enoyl-5-(trifluoromethoxymethyl)pyrrolidin-3-yl]pyrazole-4-carboxamide;1-(difluoromethyl)-6-fluoro-5-iodobenzimidazole;3-ethynyl-5-(methylamino)-1-[(3S,5R)-1-prop-2-enoyl-5-(trifluoromethoxymethyl)pyrrolidin-3-yl]pyrazole-4-carboxamide (CID 165088459) is 3-[2-[1-(difluoromethyl)-6-fluorobenzimidazol-5-yl]ethynyl]-5-(methylamino)-1-[(3S,5R)-1-prop-2-enoyl-5-(trifluoromethoxymethyl)pyrrolidin-3-yl]pyrazole-4-carboxamide;1-(difluoromethyl)-6-fluoro-5-iodobenzimidazole;3-ethynyl-5-(methylamino)-1-[(3S,5R)-1-prop-2-enoyl-5-(trifluoromethoxymethyl)pyrrolidin-3-yl]pyrazole-4-carboxamide.
What is the SMILES notation for 3-[2-[1-(difluoromethyl)-6-fluorobenzimidazol-5-yl]ethynyl]-5-(methylamino)-1-[(3S,5R)-1-prop-2-enoyl-5-(trifluoromethoxymethyl)pyrrolidin-3-yl]pyrazole-4-carboxamide;1-(difluoromethyl)-6-fluoro-5-iodobenzimidazole;3-ethynyl-5-(methylamino)-1-[(3S,5R)-1-prop-2-enoyl-5-(trifluoromethoxymethyl)pyrrolidin-3-yl]pyrazole-4-carboxamide?
The canonical SMILES for 3-[2-[1-(difluoromethyl)-6-fluorobenzimidazol-5-yl]ethynyl]-5-(methylamino)-1-[(3S,5R)-1-prop-2-enoyl-5-(trifluoromethoxymethyl)pyrrolidin-3-yl]pyrazole-4-carboxamide;1-(difluoromethyl)-6-fluoro-5-iodobenzimidazole;3-ethynyl-5-(methylamino)-1-[(3S,5R)-1-prop-2-enoyl-5-(trifluoromethoxymethyl)pyrrolidin-3-yl]pyrazole-4-carboxamide is C#Cc1nn([C@H]2C[C@H](COC(F)(F)F)N(C(=O)C=C)C2)c(NC)c1C(N)=O.C=CC(=O)N1C[C@@H](n2nc(C#Cc3cc4ncn(C(F)F)c4cc3F)c(C(N)=O)c2NC)C[C@@H]1COC(F)(F)F.Fc1cc2c(cc1I)ncn2C(F)F.
What is the InChIKey of 3-[2-[1-(difluoromethyl)-6-fluorobenzimidazol-5-yl]ethynyl]-5-(methylamino)-1-[(3S,5R)-1-prop-2-enoyl-5-(trifluoromethoxymethyl)pyrrolidin-3-yl]pyrazole-4-carboxamide;1-(difluoromethyl)-6-fluoro-5-iodobenzimidazole;3-ethynyl-5-(methylamino)-1-[(3S,5R)-1-prop-2-enoyl-5-(trifluoromethoxymethyl)pyrrolidin-3-yl]pyrazole-4-carboxamide?
The InChIKey is WHIQWVYYQNAMDS-XYVCUPEGSA-N. The full InChI is InChI=1S/C24H21F6N7O3.C16H18F3N5O3.C8H4F3IN2/c1-3-19(38)35-9-13(7-14(35)10-40-24(28,29)30)37-22(32-2)20(21(31)39)16(34-37)5-4-12-6-17-18(8-15(12)25)36(11-33-17)23(26)27;1-4-11-13(14(20)26)15(21-3)24(22-11)9-6-10(8-27-16(17,18)19)23(7-9)12(25)5-2;9-4-1-7-6(2-5(4)12)13-3-14(7)8(10)11/h3,6,8,11,13-14,23,32H,1,7,9-10H2,2H3,(H2,31,39);1,5,9-10,21H,2,6-8H2,3H3,(H2,20,26);1-3,8H/t13-,14+;9-,10+;/m00./s1.
What are the key properties of 3-[2-[1-(difluoromethyl)-6-fluorobenzimidazol-5-yl]ethynyl]-5-(methylamino)-1-[(3S,5R)-1-prop-2-enoyl-5-(trifluoromethoxymethyl)pyrrolidin-3-yl]pyrazole-4-carboxamide;1-(difluoromethyl)-6-fluoro-5-iodobenzimidazole;3-ethynyl-5-(methylamino)-1-[(3S,5R)-1-prop-2-enoyl-5-(trifluoromethoxymethyl)pyrrolidin-3-yl]pyrazole-4-carboxamide?
3-[2-[1-(difluoromethyl)-6-fluorobenzimidazol-5-yl]ethynyl]-5-(methylamino)-1-[(3S,5R)-1-prop-2-enoyl-5-(trifluoromethoxymethyl)pyrrolidin-3-yl]pyrazole-4-carboxamide;1-(difluoromethyl)-6-fluoro-5-iodobenzimidazole;3-ethynyl-5-(methylamino)-1-[(3S,5R)-1-prop-2-enoyl-5-(trifluoromethoxymethyl)pyrrolidin-3-yl]pyrazole-4-carboxamide has a molecular weight of 1266.84 g/mol, XLogP of 7.22, 14 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[1-(difluoromethyl)-6-fluorobenzimidazol-5-yl]ethynyl]-5-(methylamino)-1-[(3S,5R)-1-prop-2-enoyl-5-(trifluoromethoxymethyl)pyrrolidin-3-yl]pyrazole-4-carboxamide;1-(difluoromethyl)-6-fluoro-5-iodobenzimidazole;3-ethynyl-5-(methylamino)-1-[(3S,5R)-1-prop-2-enoyl-5-(trifluoromethoxymethyl)pyrrolidin-3-yl]pyrazole-4-carboxamide is sourced from PubChem (CID 165088459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).