1-[2-[(2S,4R)-2-[[3-(2-amino-4-chloro-1H-benzimidazol-5-yl)-2-fluorophenyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indazole-3-carboxamide;1-[2-[(2S,4R)-2-[[3-(4-chloro-2-fluoro-1H-benzimidazol-5-yl)-2-fluorophenyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indazole-3-carboxamide;1-[2-[(2S,4R)-2-[[3-(4-chloro-1-methylbenzimidazol-5-yl)-2-fluorophenyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indazole-3-carboxamide

C85H68Cl3F7N22O9 — CID 162090588

IUPAC1-[2-[(2S,4R)-2-[[3-(2-amino-4-chloro-1H-benzimidazol-5-yl)-2-fluorophenyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indazole-3-carboxamide;1-[2-[(2S,4R)-2-[[3-(4-chloro-2-fluoro-1H-benzimidazol-5-yl)-2-fluorophenyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indazole-3-carboxamide;1-[2-[(2S,4R)-2-[[3-(4-chloro-1-methylbenzimidazol-5-yl)-2-fluorophenyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indazole-3-carboxamide
SMILESCn1cnc2c(Cl)c(-c3cccc(NC(=O)[C@@H]4C[C@@H](F)CN4C(=O)Cn4nc(C(N)=O)c5ccccc54)c3F)ccc21.NC(=O)c1nn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)Nc2cccc(-c3ccc4[nH]c(F)nc4c3Cl)c2F)c2ccccc12.NC(=O)c1nn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)Nc2cccc(-c3ccc4[nH]c(N)nc4c3Cl)c2F)c2ccccc12
InChIInChI=1S/C29H24ClF2N7O3.C28H21ClF3N7O3.C28H23ClF2N8O3/c1-37-14-34-27-21(37)10-9-16(24(27)30)17-6-4-7-19(25(17)32)35-29(42)22-11-15(31)12-38(22)23(40)13-39-20-8-3-2-5-18(20)26(36-39)28(33)41;29-22-14(8-9-18-25(22)36-28(32)35-18)15-5-3-6-17(23(15)31)34-27(42)20-10-13(30)11-38(20)21(40)12-39-19-7-2-1-4-16(19)24(37-39)26(33)41;29-22-14(8-9-18-25(22)36-28(33)35-18)15-5-3-6-17(23(15)31)34-27(42)20-10-13(30)11-38(20)21(40)12-39-19-7-2-1-4-16(19)24(37-39)26(32)41/h2-10,14-15,22H,11-13H2,1H3,(H2,33,41)(H,35,42);1-9,13,20H,10-12H2,(H2,33,41)(H,34,42)(H,35,36);1-9,13,20H,10-12H2,(H2,32,41)(H,34,42)(H3,33,35,36)/t15-,22+;2*13-,20+/m111/s1
InChIKeyZDNZRUUGNMRBLZ-UUMZSPAQSA-N
MW1780.97 g/mol
LogP11.88
Rot. Bonds18

About 1-[2-[(2S,4R)-2-[[3-(2-amino-4-chloro-1H-benzimidazol-5-yl)-2-fluorophenyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indazole-3-carboxamide;1-[2-[(2S,4R)-2-[[3-(4-chloro-2-fluoro-1H-benzimidazol-5-yl)-2-fluorophenyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indazole-3-carboxamide;1-[2-[(2S,4R)-2-[[3-(4-chloro-1-methylbenzimidazol-5-yl)-2-fluorophenyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indazole-3-carboxamide

1-[2-[(2S,4R)-2-[[3-(2-amino-4-chloro-1H-benzimidazol-5-yl)-2-fluorophenyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indazole-3-carboxamide;1-[2-[(2S,4R)-2-[[3-(4-chloro-2-fluoro-1H-benzimidazol-5-yl)-2-fluorophenyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indazole-3-carboxamide;1-[2-[(2S,4R)-2-[[3-(4-chloro-1-methylbenzimidazol-5-yl)-2-fluorophenyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indazole-3-carboxamide (PubChem CID 162090588) has the molecular formula C85H68Cl3F7N22O9 and a molecular weight of 1780.97 g/mol. Its IUPAC name is 1-[2-[(2S,4R)-2-[[3-(2-amino-4-chloro-1H-benzimidazol-5-yl)-2-fluorophenyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indazole-3-carboxamide;1-[2-[(2S,4R)-2-[[3-(4-chloro-2-fluoro-1H-benzimidazol-5-yl)-2-fluorophenyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indazole-3-carboxamide;1-[2-[(2S,4R)-2-[[3-(4-chloro-1-methylbenzimidazol-5-yl)-2-fluorophenyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indazole-3-carboxamide.

Molecular Properties

Compound Name1-[2-[(2S,4R)-2-[[3-(2-amino-4-chloro-1H-benzimidazol-5-yl)-2-fluorophenyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indazole-3-carboxamide;1-[2-[(2S,4R)-2-[[3-(4-chloro-2-fluoro-1H-benzimidazol-5-yl)-2-fluorophenyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indazole-3-carboxamide;1-[2-[(2S,4R)-2-[[3-(4-chloro-1-methylbenzimidazol-5-yl)-2-fluorophenyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indazole-3-carboxamide
PubChem CID162090588
Molecular FormulaC85H68Cl3F7N22O9
Molecular Weight1780.97 g/mol
Exact Mass1778.45
IUPAC Name1-[2-[(2S,4R)-2-[[3-(2-amino-4-chloro-1H-benzimidazol-5-yl)-2-fluorophenyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indazole-3-carboxamide;1-[2-[(2S,4R)-2-[[3-(4-chloro-2-fluoro-1H-benzimidazol-5-yl)-2-fluorophenyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indazole-3-carboxamide;1-[2-[(2S,4R)-2-[[3-(4-chloro-1-methylbenzimidazol-5-yl)-2-fluorophenyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indazole-3-carboxamide
SMILESCn1cnc2c(Cl)c(-c3cccc(NC(=O)[C@@H]4C[C@@H](F)CN4C(=O)Cn4nc(C(N)=O)c5ccccc54)c3F)ccc21.NC(=O)c1nn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)Nc2cccc(-c3ccc4[nH]c(F)nc4c3Cl)c2F)c2ccccc12.NC(=O)c1nn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)Nc2cccc(-c3ccc4[nH]c(N)nc4c3Cl)c2F)c2ccccc12
InChIInChI=1S/C29H24ClF2N7O3.C28H21ClF3N7O3.C28H23ClF2N8O3/c1-37-14-34-27-21(37)10-9-16(24(27)30)17-6-4-7-19(25(17)32)35-29(42)22-11-15(31)12-38(22)23(40)13-39-20-8-3-2-5-18(20)26(36-39)28(33)41;29-22-14(8-9-18-25(22)36-28(32)35-18)15-5-3-6-17(23(15)31)34-27(42)20-10-13(30)11-38(20)21(40)12-39-19-7-2-1-4-16(19)24(37-39)26(33)41;29-22-14(8-9-18-25(22)36-28(33)35-18)15-5-3-6-17(23(15)31)34-27(42)20-10-13(30)11-38(20)21(40)12-39-19-7-2-1-4-16(19)24(37-39)26(32)41/h2-10,14-15,22H,11-13H2,1H3,(H2,33,41)(H,35,42);1-9,13,20H,10-12H2,(H2,33,41)(H,34,42)(H,35,36);1-9,13,20H,10-12H2,(H2,32,41)(H,34,42)(H3,33,35,36)/t15-,22+;2*13-,20+/m111/s1
InChIKeyZDNZRUUGNMRBLZ-UUMZSPAQSA-N
XLogP11.88
TPSA432.16 Ų
H-Bond Donors9
H-Bond Acceptors20
Rotatable Bonds18
Heavy Atoms126
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001780.97
LogP ≤ 511.88
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1020

Analyze 1-[2-[(2S,4R)-2-[[3-(2-amino-4-chloro-1H-benzimidazol-5-yl)-2-fluorophenyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indazole-3-carboxamide;1-[2-[(2S,4R)-2-[[3-(4-chloro-2-fluoro-1H-benzimidazol-5-yl)-2-fluorophenyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indazole-3-carboxamide;1-[2-[(2S,4R)-2-[[3-(4-chloro-1-methylbenzimidazol-5-yl)-2-fluorophenyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indazole-3-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. 5
CID 126618596
US10807952, Cmp No. 3
CID 126618610
US10807952, Cmp No. 4
CID 126618640
US10807952, Cmp No. 46
CID 126622591
US10807952, Cmp No. 27
CID 126622603
US10807952, Cmp No. 14
CID 126622672
US10807952, Cmp No. 104
CID 126622689
(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

Frequently Asked Questions

What is the IUPAC name of 1-[2-[(2S,4R)-2-[[3-(2-amino-4-chloro-1H-benzimidazol-5-yl)-2-fluorophenyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indazole-3-carboxamide;1-[2-[(2S,4R)-2-[[3-(4-chloro-2-fluoro-1H-benzimidazol-5-yl)-2-fluorophenyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indazole-3-carboxamide;1-[2-[(2S,4R)-2-[[3-(4-chloro-1-methylbenzimidazol-5-yl)-2-fluorophenyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indazole-3-carboxamide?
The IUPAC name of 1-[2-[(2S,4R)-2-[[3-(2-amino-4-chloro-1H-benzimidazol-5-yl)-2-fluorophenyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indazole-3-carboxamide;1-[2-[(2S,4R)-2-[[3-(4-chloro-2-fluoro-1H-benzimidazol-5-yl)-2-fluorophenyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indazole-3-carboxamide;1-[2-[(2S,4R)-2-[[3-(4-chloro-1-methylbenzimidazol-5-yl)-2-fluorophenyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indazole-3-carboxamide (CID 162090588) is 1-[2-[(2S,4R)-2-[[3-(2-amino-4-chloro-1H-benzimidazol-5-yl)-2-fluorophenyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indazole-3-carboxamide;1-[2-[(2S,4R)-2-[[3-(4-chloro-2-fluoro-1H-benzimidazol-5-yl)-2-fluorophenyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indazole-3-carboxamide;1-[2-[(2S,4R)-2-[[3-(4-chloro-1-methylbenzimidazol-5-yl)-2-fluorophenyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indazole-3-carboxamide.
What is the SMILES notation for 1-[2-[(2S,4R)-2-[[3-(2-amino-4-chloro-1H-benzimidazol-5-yl)-2-fluorophenyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indazole-3-carboxamide;1-[2-[(2S,4R)-2-[[3-(4-chloro-2-fluoro-1H-benzimidazol-5-yl)-2-fluorophenyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indazole-3-carboxamide;1-[2-[(2S,4R)-2-[[3-(4-chloro-1-methylbenzimidazol-5-yl)-2-fluorophenyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indazole-3-carboxamide?
The canonical SMILES for 1-[2-[(2S,4R)-2-[[3-(2-amino-4-chloro-1H-benzimidazol-5-yl)-2-fluorophenyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indazole-3-carboxamide;1-[2-[(2S,4R)-2-[[3-(4-chloro-2-fluoro-1H-benzimidazol-5-yl)-2-fluorophenyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indazole-3-carboxamide;1-[2-[(2S,4R)-2-[[3-(4-chloro-1-methylbenzimidazol-5-yl)-2-fluorophenyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indazole-3-carboxamide is Cn1cnc2c(Cl)c(-c3cccc(NC(=O)[C@@H]4C[C@@H](F)CN4C(=O)Cn4nc(C(N)=O)c5ccccc54)c3F)ccc21.NC(=O)c1nn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)Nc2cccc(-c3ccc4[nH]c(F)nc4c3Cl)c2F)c2ccccc12.NC(=O)c1nn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)Nc2cccc(-c3ccc4[nH]c(N)nc4c3Cl)c2F)c2ccccc12.
What is the InChIKey of 1-[2-[(2S,4R)-2-[[3-(2-amino-4-chloro-1H-benzimidazol-5-yl)-2-fluorophenyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indazole-3-carboxamide;1-[2-[(2S,4R)-2-[[3-(4-chloro-2-fluoro-1H-benzimidazol-5-yl)-2-fluorophenyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indazole-3-carboxamide;1-[2-[(2S,4R)-2-[[3-(4-chloro-1-methylbenzimidazol-5-yl)-2-fluorophenyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indazole-3-carboxamide?
The InChIKey is ZDNZRUUGNMRBLZ-UUMZSPAQSA-N. The full InChI is InChI=1S/C29H24ClF2N7O3.C28H21ClF3N7O3.C28H23ClF2N8O3/c1-37-14-34-27-21(37)10-9-16(24(27)30)17-6-4-7-19(25(17)32)35-29(42)22-11-15(31)12-38(22)23(40)13-39-20-8-3-2-5-18(20)26(36-39)28(33)41;29-22-14(8-9-18-25(22)36-28(32)35-18)15-5-3-6-17(23(15)31)34-27(42)20-10-13(30)11-38(20)21(40)12-39-19-7-2-1-4-16(19)24(37-39)26(33)41;29-22-14(8-9-18-25(22)36-28(33)35-18)15-5-3-6-17(23(15)31)34-27(42)20-10-13(30)11-38(20)21(40)12-39-19-7-2-1-4-16(19)24(37-39)26(32)41/h2-10,14-15,22H,11-13H2,1H3,(H2,33,41)(H,35,42);1-9,13,20H,10-12H2,(H2,33,41)(H,34,42)(H,35,36);1-9,13,20H,10-12H2,(H2,32,41)(H,34,42)(H3,33,35,36)/t15-,22+;2*13-,20+/m111/s1.
What are the key properties of 1-[2-[(2S,4R)-2-[[3-(2-amino-4-chloro-1H-benzimidazol-5-yl)-2-fluorophenyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indazole-3-carboxamide;1-[2-[(2S,4R)-2-[[3-(4-chloro-2-fluoro-1H-benzimidazol-5-yl)-2-fluorophenyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indazole-3-carboxamide;1-[2-[(2S,4R)-2-[[3-(4-chloro-1-methylbenzimidazol-5-yl)-2-fluorophenyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indazole-3-carboxamide?
1-[2-[(2S,4R)-2-[[3-(2-amino-4-chloro-1H-benzimidazol-5-yl)-2-fluorophenyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indazole-3-carboxamide;1-[2-[(2S,4R)-2-[[3-(4-chloro-2-fluoro-1H-benzimidazol-5-yl)-2-fluorophenyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indazole-3-carboxamide;1-[2-[(2S,4R)-2-[[3-(4-chloro-1-methylbenzimidazol-5-yl)-2-fluorophenyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indazole-3-carboxamide has a molecular weight of 1780.97 g/mol, XLogP of 11.88, 18 rotatable bonds, 9 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(2S,4R)-2-[[3-(2-amino-4-chloro-1H-benzimidazol-5-yl)-2-fluorophenyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indazole-3-carboxamide;1-[2-[(2S,4R)-2-[[3-(4-chloro-2-fluoro-1H-benzimidazol-5-yl)-2-fluorophenyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indazole-3-carboxamide;1-[2-[(2S,4R)-2-[[3-(4-chloro-1-methylbenzimidazol-5-yl)-2-fluorophenyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indazole-3-carboxamide is sourced from PubChem (CID 162090588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).