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

C74H58F21I4N19O10S — CID 165013070

IUPAC2,2-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
SMILESC#Cc1nn([C@H]2C[C@H](COC)N(C(=O)C=C)C2)c(NC)c1C(N)=O.C=CC(=O)N1C[C@@H](n2nc(C#Cc3c(F)cc4c(ncn4C(F)F)c3F)c(C(N)=O)c2NC)C[C@@H]1COC.Fc1cc2c(c(F)c1I)N=CC2.Fc1cc2c(ncn2C(F)F)c(F)c1I.Fc1cc2c(ncn2C(F)F)c(F)c1I.Fc1cc2ncn(C(F)F)c2c(F)c1I.O=C(O)C(F)(F)S(=O)(=O)F
InChIInChI=1S/C24H23F4N7O3.C16H21N5O3.3C8H3F4IN2.C8H4F2IN.C2HF3O4S/c1-4-18(36)33-9-12(7-13(33)10-38-3)35-23(30-2)19(22(29)37)16(32-35)6-5-14-15(25)8-17-21(20(14)26)31-11-34(17)24(27)28;1-5-12-14(15(17)23)16(18-3)21(19-12)10-7-11(9-24-4)20(8-10)13(22)6-2;2*9-3-1-4-7(5(10)6(3)13)14-2-15(4)8(11)12;9-3-1-4-7(5(10)6(3)13)15(2-14-4)8(11)12;9-5-3-4-1-2-12-8(4)6(10)7(5)11;3-2(4,1(6)7)10(5,8)9/h4,8,11-13,24,30H,1,7,9-10H2,2-3H3,(H2,29,37);1,6,10-11,18H,2,7-9H2,3-4H3,(H2,17,23);3*1-2,8H;2-3H,1H2;(H,6,7)/t12-,13+;10-,11+;;;;;/m00...../s1
InChIKeyJZOBMNCEGNJKOO-LNVPOGCYSA-N
MW2312.04 g/mol
LogP15.13
Rot. Bonds18

About 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

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 (PubChem CID 165013070) has the molecular formula C74H58F21I4N19O10S and a molecular weight of 2312.04 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2,2-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
PubChem CID165013070
Molecular FormulaC74H58F21I4N19O10S
Molecular Weight2312.04 g/mol
Exact Mass2311.02
IUPAC Name2,2-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
SMILESC#Cc1nn([C@H]2C[C@H](COC)N(C(=O)C=C)C2)c(NC)c1C(N)=O.C=CC(=O)N1C[C@@H](n2nc(C#Cc3c(F)cc4c(ncn4C(F)F)c3F)c(C(N)=O)c2NC)C[C@@H]1COC.Fc1cc2c(c(F)c1I)N=CC2.Fc1cc2c(ncn2C(F)F)c(F)c1I.Fc1cc2c(ncn2C(F)F)c(F)c1I.Fc1cc2ncn(C(F)F)c2c(F)c1I.O=C(O)C(F)(F)S(=O)(=O)F
InChIInChI=1S/C24H23F4N7O3.C16H21N5O3.3C8H3F4IN2.C8H4F2IN.C2HF3O4S/c1-4-18(36)33-9-12(7-13(33)10-38-3)35-23(30-2)19(22(29)37)16(32-35)6-5-14-15(25)8-17-21(20(14)26)31-11-34(17)24(27)28;1-5-12-14(15(17)23)16(18-3)21(19-12)10-7-11(9-24-4)20(8-10)13(22)6-2;2*9-3-1-4-7(5(10)6(3)13)14-2-15(4)8(11)12;9-3-1-4-7(5(10)6(3)13)15(2-14-4)8(11)12;9-5-3-4-1-2-12-8(4)6(10)7(5)11;3-2(4,1(6)7)10(5,8)9/h4,8,11-13,24,30H,1,7,9-10H2,2-3H3,(H2,29,37);1,6,10-11,18H,2,7-9H2,3-4H3,(H2,17,23);3*1-2,8H;2-3H,1H2;(H,6,7)/t12-,13+;10-,11+;;;;;/m00...../s1
InChIKeyJZOBMNCEGNJKOO-LNVPOGCYSA-N
XLogP15.13
TPSA360.04 Ų
H-Bond Donors5
H-Bond Acceptors24
Rotatable Bonds18
Heavy Atoms129
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002312.04
LogP ≤ 515.13
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1024

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C#Cc1nn([C@H]2C[C@H](COC)N(C(=O)C=C)C2)c(NC)c1C(N)=O.C=CC(=O)N1C[C@@H](n2nc(C#Cc3c(F)cc4c(ncn4C(F)F)c3F)c(C(N)=O)c2NC)C[C@@H]1COC.Fc1cc2c(c(F)c1I)N=CC2.Fc1cc2c(ncn2C(F)F)c(F)c1I.Fc1cc2c(ncn2C(F)F)c(F)c1I.Fc1cc2ncn(C(F)F)c2c(F)c1I.O=C(O)C(F)(F)S(=O)(=O)F.
What is the InChIKey of 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?
The InChIKey is JZOBMNCEGNJKOO-LNVPOGCYSA-N. The full InChI is InChI=1S/C24H23F4N7O3.C16H21N5O3.3C8H3F4IN2.C8H4F2IN.C2HF3O4S/c1-4-18(36)33-9-12(7-13(33)10-38-3)35-23(30-2)19(22(29)37)16(32-35)6-5-14-15(25)8-17-21(20(14)26)31-11-34(17)24(27)28;1-5-12-14(15(17)23)16(18-3)21(19-12)10-7-11(9-24-4)20(8-10)13(22)6-2;2*9-3-1-4-7(5(10)6(3)13)14-2-15(4)8(11)12;9-3-1-4-7(5(10)6(3)13)15(2-14-4)8(11)12;9-5-3-4-1-2-12-8(4)6(10)7(5)11;3-2(4,1(6)7)10(5,8)9/h4,8,11-13,24,30H,1,7,9-10H2,2-3H3,(H2,29,37);1,6,10-11,18H,2,7-9H2,3-4H3,(H2,17,23);3*1-2,8H;2-3H,1H2;(H,6,7)/t12-,13+;10-,11+;;;;;/m00...../s1.
What are the key properties of 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?
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 has a molecular weight of 2312.04 g/mol, XLogP of 15.13, 18 rotatable bonds, 5 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 165013070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).