(2S,4R)-N-[3-(7-acetyl-3H-benzimidazol-5-yl)-2-fluorophenyl]-1-[2-(3-acetylindazol-1-yl)acetyl]-4-fluoropyrrolidine-2-carboxamide;(2S,4R)-1-[2-(3-acetylindazol-1-yl)acetyl]-N-[3-[3-(2-aminoethyl)-4-chlorobenzimidazol-5-yl]-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide;(2S,4R)-1-[2-(3-acetylindazol-1-yl)acetyl]-N-[3-[4-chloro-2-(1-methoxyethenylamino)-1H-benzimidazol-5-yl]-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide

C94H82Cl2F6N20O11 — CID 159011204

IUPAC(2S,4R)-N-[3-(7-acetyl-3H-benzimidazol-5-yl)-2-fluorophenyl]-1-[2-(3-acetylindazol-1-yl)acetyl]-4-fluoropyrrolidine-2-carboxamide;(2S,4R)-1-[2-(3-acetylindazol-1-yl)acetyl]-N-[3-[3-(2-aminoethyl)-4-chlorobenzimidazol-5-yl]-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide;(2S,4R)-1-[2-(3-acetylindazol-1-yl)acetyl]-N-[3-[4-chloro-2-(1-methoxyethenylamino)-1H-benzimidazol-5-yl]-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide
SMILESC=C(Nc1nc2c(Cl)c(-c3cccc(NC(=O)[C@@H]4C[C@@H](F)CN4C(=O)Cn4nc(C(C)=O)c5ccccc54)c3F)ccc2[nH]1)OC.CC(=O)c1nn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)Nc2cccc(-c3cc(C(C)=O)c4nc[nH]c4c3)c2F)c2ccccc12.CC(=O)c1nn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)Nc2cccc(-c3ccc4ncn(CCN)c4c3Cl)c2F)c2ccccc12
InChIInChI=1S/C32H28ClF2N7O4.C31H28ClF2N7O3.C31H26F2N6O4/c1-16(43)29-21-7-4-5-10-24(21)42(40-29)15-26(44)41-14-18(34)13-25(41)31(45)37-22-9-6-8-20(28(22)35)19-11-12-23-30(27(19)33)39-32(38-23)36-17(2)46-3;1-17(42)29-21-5-2-3-8-24(21)41(38-29)15-26(43)40-14-18(33)13-25(40)31(44)37-22-7-4-6-20(28(22)34)19-9-10-23-30(27(19)32)39(12-11-35)16-36-23;1-16(40)22-10-18(11-24-30(22)35-15-34-24)20-7-5-8-23(28(20)33)36-31(43)26-12-19(32)13-38(26)27(42)14-39-25-9-4-3-6-21(25)29(37-39)17(2)41/h4-12,18,25H,2,13-15H2,1,3H3,(H,37,45)(H2,36,38,39);2-10,16,18,25H,11-15,35H2,1H3,(H,37,44);3-11,15,19,26H,12-14H2,1-2H3,(H,34,35)(H,36,43)/t2*18-,25+;19-,26+/m111/s1
InChIKeyJSMXBEAEQDRJHJ-IVEXJIJJSA-N
MW1852.71 g/mol
LogP14.97
Rot. Bonds24

About (2S,4R)-N-[3-(7-acetyl-3H-benzimidazol-5-yl)-2-fluorophenyl]-1-[2-(3-acetylindazol-1-yl)acetyl]-4-fluoropyrrolidine-2-carboxamide;(2S,4R)-1-[2-(3-acetylindazol-1-yl)acetyl]-N-[3-[3-(2-aminoethyl)-4-chlorobenzimidazol-5-yl]-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide;(2S,4R)-1-[2-(3-acetylindazol-1-yl)acetyl]-N-[3-[4-chloro-2-(1-methoxyethenylamino)-1H-benzimidazol-5-yl]-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide

(2S,4R)-N-[3-(7-acetyl-3H-benzimidazol-5-yl)-2-fluorophenyl]-1-[2-(3-acetylindazol-1-yl)acetyl]-4-fluoropyrrolidine-2-carboxamide;(2S,4R)-1-[2-(3-acetylindazol-1-yl)acetyl]-N-[3-[3-(2-aminoethyl)-4-chlorobenzimidazol-5-yl]-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide;(2S,4R)-1-[2-(3-acetylindazol-1-yl)acetyl]-N-[3-[4-chloro-2-(1-methoxyethenylamino)-1H-benzimidazol-5-yl]-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide (PubChem CID 159011204) has the molecular formula C94H82Cl2F6N20O11 and a molecular weight of 1852.71 g/mol. Its IUPAC name is (2S,4R)-N-[3-(7-acetyl-3H-benzimidazol-5-yl)-2-fluorophenyl]-1-[2-(3-acetylindazol-1-yl)acetyl]-4-fluoropyrrolidine-2-carboxamide;(2S,4R)-1-[2-(3-acetylindazol-1-yl)acetyl]-N-[3-[3-(2-aminoethyl)-4-chlorobenzimidazol-5-yl]-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide;(2S,4R)-1-[2-(3-acetylindazol-1-yl)acetyl]-N-[3-[4-chloro-2-(1-methoxyethenylamino)-1H-benzimidazol-5-yl]-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-N-[3-(7-acetyl-3H-benzimidazol-5-yl)-2-fluorophenyl]-1-[2-(3-acetylindazol-1-yl)acetyl]-4-fluoropyrrolidine-2-carboxamide;(2S,4R)-1-[2-(3-acetylindazol-1-yl)acetyl]-N-[3-[3-(2-aminoethyl)-4-chlorobenzimidazol-5-yl]-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide;(2S,4R)-1-[2-(3-acetylindazol-1-yl)acetyl]-N-[3-[4-chloro-2-(1-methoxyethenylamino)-1H-benzimidazol-5-yl]-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide
PubChem CID159011204
Molecular FormulaC94H82Cl2F6N20O11
Molecular Weight1852.71 g/mol
Exact Mass1850.58
IUPAC Name(2S,4R)-N-[3-(7-acetyl-3H-benzimidazol-5-yl)-2-fluorophenyl]-1-[2-(3-acetylindazol-1-yl)acetyl]-4-fluoropyrrolidine-2-carboxamide;(2S,4R)-1-[2-(3-acetylindazol-1-yl)acetyl]-N-[3-[3-(2-aminoethyl)-4-chlorobenzimidazol-5-yl]-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide;(2S,4R)-1-[2-(3-acetylindazol-1-yl)acetyl]-N-[3-[4-chloro-2-(1-methoxyethenylamino)-1H-benzimidazol-5-yl]-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide
SMILESC=C(Nc1nc2c(Cl)c(-c3cccc(NC(=O)[C@@H]4C[C@@H](F)CN4C(=O)Cn4nc(C(C)=O)c5ccccc54)c3F)ccc2[nH]1)OC.CC(=O)c1nn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)Nc2cccc(-c3cc(C(C)=O)c4nc[nH]c4c3)c2F)c2ccccc12.CC(=O)c1nn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)Nc2cccc(-c3ccc4ncn(CCN)c4c3Cl)c2F)c2ccccc12
InChIInChI=1S/C32H28ClF2N7O4.C31H28ClF2N7O3.C31H26F2N6O4/c1-16(43)29-21-7-4-5-10-24(21)42(40-29)15-26(44)41-14-18(34)13-25(41)31(45)37-22-9-6-8-20(28(22)35)19-11-12-23-30(27(19)33)39-32(38-23)36-17(2)46-3;1-17(42)29-21-5-2-3-8-24(21)41(38-29)15-26(43)40-14-18(33)13-25(40)31(44)37-22-7-4-6-20(28(22)34)19-9-10-23-30(27(19)32)39(12-11-35)16-36-23;1-16(40)22-10-18(11-24-30(22)35-15-34-24)20-7-5-8-23(28(20)33)36-31(43)26-12-19(32)13-38(26)27(42)14-39-25-9-4-3-6-21(25)29(37-39)17(2)41/h4-12,18,25H,2,13-15H2,1,3H3,(H,37,45)(H2,36,38,39);2-10,16,18,25H,11-15,35H2,1H3,(H,37,44);3-11,15,19,26H,12-14H2,1-2H3,(H,34,35)(H,36,43)/t2*18-,25+;19-,26+/m111/s1
InChIKeyJSMXBEAEQDRJHJ-IVEXJIJJSA-N
XLogP14.97
TPSA392.43 Ų
H-Bond Donors7
H-Bond Acceptors23
Rotatable Bonds24
Heavy Atoms133
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001852.71
LogP ≤ 514.97
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1023

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

Analyze (2S,4R)-N-[3-(7-acetyl-3H-benzimidazol-5-yl)-2-fluorophenyl]-1-[2-(3-acetylindazol-1-yl)acetyl]-4-fluoropyrrolidine-2-carboxamide;(2S,4R)-1-[2-(3-acetylindazol-1-yl)acetyl]-N-[3-[3-(2-aminoethyl)-4-chlorobenzimidazol-5-yl]-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide;(2S,4R)-1-[2-(3-acetylindazol-1-yl)acetyl]-N-[3-[4-chloro-2-(1-methoxyethenylamino)-1H-benzimidazol-5-yl]-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide with MolForge

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Related Compounds

1-(2-((2S,4R)-2-(3-(4-chloro-1H-benzo[d]imidazol-5-yl)-2-fluorophenylcarbamoyl)-4-fluoropyrrolidin-1-yl)-2-oxoethyl)-1H-indazole-3-carboxamide
CID 118323481
US10807952, Cmp No. 1
CID 126618525
US10807952, Cmp No. 2
CID 126618566
US10807952, Cmp No. 5
CID 126618596
US10807952, Cmp No. 3
CID 126618610
(2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-[3-(4-chloro-1H-benzimidazol-5-yl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide
CID 126643527
US10807952, Cmp No. 18
CID 135221608
US10807952, Cmp No. 26
CID 135221611
US10807952, Cmp No. 44
CID 135221625
US10807952, Cmp No. 9
CID 135221683
US10807952, Cmp No. 12
CID 135221726
US10807952, Cmp No. 20
CID 135221733

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-N-[3-(7-acetyl-3H-benzimidazol-5-yl)-2-fluorophenyl]-1-[2-(3-acetylindazol-1-yl)acetyl]-4-fluoropyrrolidine-2-carboxamide;(2S,4R)-1-[2-(3-acetylindazol-1-yl)acetyl]-N-[3-[3-(2-aminoethyl)-4-chlorobenzimidazol-5-yl]-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide;(2S,4R)-1-[2-(3-acetylindazol-1-yl)acetyl]-N-[3-[4-chloro-2-(1-methoxyethenylamino)-1H-benzimidazol-5-yl]-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-N-[3-(7-acetyl-3H-benzimidazol-5-yl)-2-fluorophenyl]-1-[2-(3-acetylindazol-1-yl)acetyl]-4-fluoropyrrolidine-2-carboxamide;(2S,4R)-1-[2-(3-acetylindazol-1-yl)acetyl]-N-[3-[3-(2-aminoethyl)-4-chlorobenzimidazol-5-yl]-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide;(2S,4R)-1-[2-(3-acetylindazol-1-yl)acetyl]-N-[3-[4-chloro-2-(1-methoxyethenylamino)-1H-benzimidazol-5-yl]-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide (CID 159011204) is (2S,4R)-N-[3-(7-acetyl-3H-benzimidazol-5-yl)-2-fluorophenyl]-1-[2-(3-acetylindazol-1-yl)acetyl]-4-fluoropyrrolidine-2-carboxamide;(2S,4R)-1-[2-(3-acetylindazol-1-yl)acetyl]-N-[3-[3-(2-aminoethyl)-4-chlorobenzimidazol-5-yl]-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide;(2S,4R)-1-[2-(3-acetylindazol-1-yl)acetyl]-N-[3-[4-chloro-2-(1-methoxyethenylamino)-1H-benzimidazol-5-yl]-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-N-[3-(7-acetyl-3H-benzimidazol-5-yl)-2-fluorophenyl]-1-[2-(3-acetylindazol-1-yl)acetyl]-4-fluoropyrrolidine-2-carboxamide;(2S,4R)-1-[2-(3-acetylindazol-1-yl)acetyl]-N-[3-[3-(2-aminoethyl)-4-chlorobenzimidazol-5-yl]-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide;(2S,4R)-1-[2-(3-acetylindazol-1-yl)acetyl]-N-[3-[4-chloro-2-(1-methoxyethenylamino)-1H-benzimidazol-5-yl]-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-N-[3-(7-acetyl-3H-benzimidazol-5-yl)-2-fluorophenyl]-1-[2-(3-acetylindazol-1-yl)acetyl]-4-fluoropyrrolidine-2-carboxamide;(2S,4R)-1-[2-(3-acetylindazol-1-yl)acetyl]-N-[3-[3-(2-aminoethyl)-4-chlorobenzimidazol-5-yl]-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide;(2S,4R)-1-[2-(3-acetylindazol-1-yl)acetyl]-N-[3-[4-chloro-2-(1-methoxyethenylamino)-1H-benzimidazol-5-yl]-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide is C=C(Nc1nc2c(Cl)c(-c3cccc(NC(=O)[C@@H]4C[C@@H](F)CN4C(=O)Cn4nc(C(C)=O)c5ccccc54)c3F)ccc2[nH]1)OC.CC(=O)c1nn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)Nc2cccc(-c3cc(C(C)=O)c4nc[nH]c4c3)c2F)c2ccccc12.CC(=O)c1nn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)Nc2cccc(-c3ccc4ncn(CCN)c4c3Cl)c2F)c2ccccc12.
What is the InChIKey of (2S,4R)-N-[3-(7-acetyl-3H-benzimidazol-5-yl)-2-fluorophenyl]-1-[2-(3-acetylindazol-1-yl)acetyl]-4-fluoropyrrolidine-2-carboxamide;(2S,4R)-1-[2-(3-acetylindazol-1-yl)acetyl]-N-[3-[3-(2-aminoethyl)-4-chlorobenzimidazol-5-yl]-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide;(2S,4R)-1-[2-(3-acetylindazol-1-yl)acetyl]-N-[3-[4-chloro-2-(1-methoxyethenylamino)-1H-benzimidazol-5-yl]-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide?
The InChIKey is JSMXBEAEQDRJHJ-IVEXJIJJSA-N. The full InChI is InChI=1S/C32H28ClF2N7O4.C31H28ClF2N7O3.C31H26F2N6O4/c1-16(43)29-21-7-4-5-10-24(21)42(40-29)15-26(44)41-14-18(34)13-25(41)31(45)37-22-9-6-8-20(28(22)35)19-11-12-23-30(27(19)33)39-32(38-23)36-17(2)46-3;1-17(42)29-21-5-2-3-8-24(21)41(38-29)15-26(43)40-14-18(33)13-25(40)31(44)37-22-7-4-6-20(28(22)34)19-9-10-23-30(27(19)32)39(12-11-35)16-36-23;1-16(40)22-10-18(11-24-30(22)35-15-34-24)20-7-5-8-23(28(20)33)36-31(43)26-12-19(32)13-38(26)27(42)14-39-25-9-4-3-6-21(25)29(37-39)17(2)41/h4-12,18,25H,2,13-15H2,1,3H3,(H,37,45)(H2,36,38,39);2-10,16,18,25H,11-15,35H2,1H3,(H,37,44);3-11,15,19,26H,12-14H2,1-2H3,(H,34,35)(H,36,43)/t2*18-,25+;19-,26+/m111/s1.
What are the key properties of (2S,4R)-N-[3-(7-acetyl-3H-benzimidazol-5-yl)-2-fluorophenyl]-1-[2-(3-acetylindazol-1-yl)acetyl]-4-fluoropyrrolidine-2-carboxamide;(2S,4R)-1-[2-(3-acetylindazol-1-yl)acetyl]-N-[3-[3-(2-aminoethyl)-4-chlorobenzimidazol-5-yl]-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide;(2S,4R)-1-[2-(3-acetylindazol-1-yl)acetyl]-N-[3-[4-chloro-2-(1-methoxyethenylamino)-1H-benzimidazol-5-yl]-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide?
(2S,4R)-N-[3-(7-acetyl-3H-benzimidazol-5-yl)-2-fluorophenyl]-1-[2-(3-acetylindazol-1-yl)acetyl]-4-fluoropyrrolidine-2-carboxamide;(2S,4R)-1-[2-(3-acetylindazol-1-yl)acetyl]-N-[3-[3-(2-aminoethyl)-4-chlorobenzimidazol-5-yl]-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide;(2S,4R)-1-[2-(3-acetylindazol-1-yl)acetyl]-N-[3-[4-chloro-2-(1-methoxyethenylamino)-1H-benzimidazol-5-yl]-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide has a molecular weight of 1852.71 g/mol, XLogP of 14.97, 24 rotatable bonds, 7 hydrogen bond donors, and 23 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-N-[3-(7-acetyl-3H-benzimidazol-5-yl)-2-fluorophenyl]-1-[2-(3-acetylindazol-1-yl)acetyl]-4-fluoropyrrolidine-2-carboxamide;(2S,4R)-1-[2-(3-acetylindazol-1-yl)acetyl]-N-[3-[3-(2-aminoethyl)-4-chlorobenzimidazol-5-yl]-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide;(2S,4R)-1-[2-(3-acetylindazol-1-yl)acetyl]-N-[3-[4-chloro-2-(1-methoxyethenylamino)-1H-benzimidazol-5-yl]-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide is sourced from PubChem (CID 159011204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).