2-(3-carbamoyl-7-cyanoindazol-1-yl)acetic acid;1-[2-[(2S,4R)-2-[2-[3-(2-chlorophenyl)-2-fluorophenyl]acetyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-7-cyanoindazole-3-carboxamide;2-[3-(2-chlorophenyl)-2-fluorophenyl]-1-[(2S,4R)-4-fluoropyrrolidin-2-yl]ethanone

C58H46Cl2F4N10O7 — CID 158606233

IUPAC2-(3-carbamoyl-7-cyanoindazol-1-yl)acetic acid;1-[2-[(2S,4R)-2-[2-[3-(2-chlorophenyl)-2-fluorophenyl]acetyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-7-cyanoindazole-3-carboxamide;2-[3-(2-chlorophenyl)-2-fluorophenyl]-1-[(2S,4R)-4-fluoropyrrolidin-2-yl]ethanone
SMILESN#Cc1cccc2c(C(N)=O)nn(CC(=O)N3C[C@H](F)C[C@H]3C(=O)Cc3cccc(-c4ccccc4Cl)c3F)c12.N#Cc1cccc2c(C(N)=O)nn(CC(=O)O)c12.O=C(Cc1cccc(-c2ccccc2Cl)c1F)[C@@H]1C[C@@H](F)CN1
InChIInChI=1S/C29H22ClF2N5O3.C18H16ClF2NO.C11H8N4O3/c30-22-10-2-1-7-19(22)20-8-3-5-16(26(20)32)11-24(38)23-12-18(31)14-36(23)25(39)15-37-28-17(13-33)6-4-9-21(28)27(35-37)29(34)40;19-15-7-2-1-5-13(15)14-6-3-4-11(18(14)21)8-17(23)16-9-12(20)10-22-16;12-4-6-2-1-3-7-9(11(13)18)14-15(10(6)7)5-8(16)17/h1-10,18,23H,11-12,14-15H2,(H2,34,40);1-7,12,16,22H,8-10H2;1-3H,5H2,(H2,13,18)(H,16,17)/t18-,23+;12-,16+;/m11./s1
InChIKeyHWGMEUAVFDNPDL-MNZFSTBJSA-N
MW1141.97 g/mol
LogP8.27
Rot. Bonds14

About 2-(3-carbamoyl-7-cyanoindazol-1-yl)acetic acid;1-[2-[(2S,4R)-2-[2-[3-(2-chlorophenyl)-2-fluorophenyl]acetyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-7-cyanoindazole-3-carboxamide;2-[3-(2-chlorophenyl)-2-fluorophenyl]-1-[(2S,4R)-4-fluoropyrrolidin-2-yl]ethanone

2-(3-carbamoyl-7-cyanoindazol-1-yl)acetic acid;1-[2-[(2S,4R)-2-[2-[3-(2-chlorophenyl)-2-fluorophenyl]acetyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-7-cyanoindazole-3-carboxamide;2-[3-(2-chlorophenyl)-2-fluorophenyl]-1-[(2S,4R)-4-fluoropyrrolidin-2-yl]ethanone (PubChem CID 158606233) has the molecular formula C58H46Cl2F4N10O7 and a molecular weight of 1141.97 g/mol. Its IUPAC name is 2-(3-carbamoyl-7-cyanoindazol-1-yl)acetic acid;1-[2-[(2S,4R)-2-[2-[3-(2-chlorophenyl)-2-fluorophenyl]acetyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-7-cyanoindazole-3-carboxamide;2-[3-(2-chlorophenyl)-2-fluorophenyl]-1-[(2S,4R)-4-fluoropyrrolidin-2-yl]ethanone.

Molecular Properties

Compound Name2-(3-carbamoyl-7-cyanoindazol-1-yl)acetic acid;1-[2-[(2S,4R)-2-[2-[3-(2-chlorophenyl)-2-fluorophenyl]acetyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-7-cyanoindazole-3-carboxamide;2-[3-(2-chlorophenyl)-2-fluorophenyl]-1-[(2S,4R)-4-fluoropyrrolidin-2-yl]ethanone
PubChem CID158606233
Molecular FormulaC58H46Cl2F4N10O7
Molecular Weight1141.97 g/mol
Exact Mass1140.29
IUPAC Name2-(3-carbamoyl-7-cyanoindazol-1-yl)acetic acid;1-[2-[(2S,4R)-2-[2-[3-(2-chlorophenyl)-2-fluorophenyl]acetyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-7-cyanoindazole-3-carboxamide;2-[3-(2-chlorophenyl)-2-fluorophenyl]-1-[(2S,4R)-4-fluoropyrrolidin-2-yl]ethanone
SMILESN#Cc1cccc2c(C(N)=O)nn(CC(=O)N3C[C@H](F)C[C@H]3C(=O)Cc3cccc(-c4ccccc4Cl)c3F)c12.N#Cc1cccc2c(C(N)=O)nn(CC(=O)O)c12.O=C(Cc1cccc(-c2ccccc2Cl)c1F)[C@@H]1C[C@@H](F)CN1
InChIInChI=1S/C29H22ClF2N5O3.C18H16ClF2NO.C11H8N4O3/c30-22-10-2-1-7-19(22)20-8-3-5-16(26(20)32)11-24(38)23-12-18(31)14-36(23)25(39)15-37-28-17(13-33)6-4-9-21(28)27(35-37)29(34)40;19-15-7-2-1-5-13(15)14-6-3-4-11(18(14)21)8-17(23)16-9-12(20)10-22-16;12-4-6-2-1-3-7-9(11(13)18)14-15(10(6)7)5-8(16)17/h1-10,18,23H,11-12,14-15H2,(H2,34,40);1-7,12,16,22H,8-10H2;1-3H,5H2,(H2,13,18)(H,16,17)/t18-,23+;12-,16+;/m11./s1
InChIKeyHWGMEUAVFDNPDL-MNZFSTBJSA-N
XLogP8.27
TPSA273.18 Ų
H-Bond Donors4
H-Bond Acceptors13
Rotatable Bonds14
Heavy Atoms81
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001141.97
LogP ≤ 58.27
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1013

Analyze 2-(3-carbamoyl-7-cyanoindazol-1-yl)acetic acid;1-[2-[(2S,4R)-2-[2-[3-(2-chlorophenyl)-2-fluorophenyl]acetyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-7-cyanoindazole-3-carboxamide;2-[3-(2-chlorophenyl)-2-fluorophenyl]-1-[(2S,4R)-4-fluoropyrrolidin-2-yl]ethanone with MolForge

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Related Compounds

1-[2-[(2S,4R)-2-[2-(3-ethynyl-2-fluorophenyl)acetyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]pyrazolo[5,4-c]pyridine-3-carboxamide
CID 158025615
3-carbamoyl-1-[2-[(2S,4R)-2-[[3-(3-chloro-2-pyridinyl)-2-fluorophenyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indazole-5-carboxylic acid;2-(3-carbamoyl-5-methoxycarbonylindazol-1-yl)acetic acid;(2S,4R)-N-[3-(3-chloro-2-pyridinyl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide;methyl 3-carbamoyl-1-[2-[(2S,4R)-2-[[3-(3-chloro-2-pyridinyl)-2-fluorophenyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indazole-5-carboxylate;hydrochloride
CID 160852451
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CID 159156050
CID 161149626
CID 161149626
1-[(2S,4R)-1-[2-(3-acetylindazol-1-yl)acetyl]-4-fluoropyrrolidin-2-yl]-2-[2-fluoro-3-(1,2,3,4-tetrahydroquinoxalin-6-yl)phenyl]ethanone
CID 147842978
1-[2-[2-[[3-(2-chlorophenyl)-2-fluorophenyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-methylthieno[3,2-c]pyrazole-3-carboxamide
CID 123935620
1-[2-[(2S,4R)-2-[[3-(2-chlorophenyl)-2-fluorophenyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-(1H-pyrazol-4-yl)indazole-3-carboxamide
CID 91844719
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5-[3-[2-[(2S,4R)-1-[2-(3-acetylindazol-1-yl)acetyl]-4-fluoropyrrolidin-2-yl]-2-oxoethyl]-2-fluorophenyl]-3H-1,3-benzothiazol-2-one
CID 160767599
(2S,4R)-1-[2-(4-chloro-3-cyanophenyl)acetyl]-N-[3-(2-chlorophenyl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide
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1-[2-[(2S,4R)-2-[[3-(2-chlorophenyl)-2-fluorophenyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-(2-pyrrolidin-1-ylpyrimidin-5-yl)indazole-3-carboxamide;methane
CID 159560906

Frequently Asked Questions

What is the IUPAC name of 2-(3-carbamoyl-7-cyanoindazol-1-yl)acetic acid;1-[2-[(2S,4R)-2-[2-[3-(2-chlorophenyl)-2-fluorophenyl]acetyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-7-cyanoindazole-3-carboxamide;2-[3-(2-chlorophenyl)-2-fluorophenyl]-1-[(2S,4R)-4-fluoropyrrolidin-2-yl]ethanone?
The IUPAC name of 2-(3-carbamoyl-7-cyanoindazol-1-yl)acetic acid;1-[2-[(2S,4R)-2-[2-[3-(2-chlorophenyl)-2-fluorophenyl]acetyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-7-cyanoindazole-3-carboxamide;2-[3-(2-chlorophenyl)-2-fluorophenyl]-1-[(2S,4R)-4-fluoropyrrolidin-2-yl]ethanone (CID 158606233) is 2-(3-carbamoyl-7-cyanoindazol-1-yl)acetic acid;1-[2-[(2S,4R)-2-[2-[3-(2-chlorophenyl)-2-fluorophenyl]acetyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-7-cyanoindazole-3-carboxamide;2-[3-(2-chlorophenyl)-2-fluorophenyl]-1-[(2S,4R)-4-fluoropyrrolidin-2-yl]ethanone.
What is the SMILES notation for 2-(3-carbamoyl-7-cyanoindazol-1-yl)acetic acid;1-[2-[(2S,4R)-2-[2-[3-(2-chlorophenyl)-2-fluorophenyl]acetyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-7-cyanoindazole-3-carboxamide;2-[3-(2-chlorophenyl)-2-fluorophenyl]-1-[(2S,4R)-4-fluoropyrrolidin-2-yl]ethanone?
The canonical SMILES for 2-(3-carbamoyl-7-cyanoindazol-1-yl)acetic acid;1-[2-[(2S,4R)-2-[2-[3-(2-chlorophenyl)-2-fluorophenyl]acetyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-7-cyanoindazole-3-carboxamide;2-[3-(2-chlorophenyl)-2-fluorophenyl]-1-[(2S,4R)-4-fluoropyrrolidin-2-yl]ethanone is N#Cc1cccc2c(C(N)=O)nn(CC(=O)N3C[C@H](F)C[C@H]3C(=O)Cc3cccc(-c4ccccc4Cl)c3F)c12.N#Cc1cccc2c(C(N)=O)nn(CC(=O)O)c12.O=C(Cc1cccc(-c2ccccc2Cl)c1F)[C@@H]1C[C@@H](F)CN1.
What is the InChIKey of 2-(3-carbamoyl-7-cyanoindazol-1-yl)acetic acid;1-[2-[(2S,4R)-2-[2-[3-(2-chlorophenyl)-2-fluorophenyl]acetyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-7-cyanoindazole-3-carboxamide;2-[3-(2-chlorophenyl)-2-fluorophenyl]-1-[(2S,4R)-4-fluoropyrrolidin-2-yl]ethanone?
The InChIKey is HWGMEUAVFDNPDL-MNZFSTBJSA-N. The full InChI is InChI=1S/C29H22ClF2N5O3.C18H16ClF2NO.C11H8N4O3/c30-22-10-2-1-7-19(22)20-8-3-5-16(26(20)32)11-24(38)23-12-18(31)14-36(23)25(39)15-37-28-17(13-33)6-4-9-21(28)27(35-37)29(34)40;19-15-7-2-1-5-13(15)14-6-3-4-11(18(14)21)8-17(23)16-9-12(20)10-22-16;12-4-6-2-1-3-7-9(11(13)18)14-15(10(6)7)5-8(16)17/h1-10,18,23H,11-12,14-15H2,(H2,34,40);1-7,12,16,22H,8-10H2;1-3H,5H2,(H2,13,18)(H,16,17)/t18-,23+;12-,16+;/m11./s1.
What are the key properties of 2-(3-carbamoyl-7-cyanoindazol-1-yl)acetic acid;1-[2-[(2S,4R)-2-[2-[3-(2-chlorophenyl)-2-fluorophenyl]acetyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-7-cyanoindazole-3-carboxamide;2-[3-(2-chlorophenyl)-2-fluorophenyl]-1-[(2S,4R)-4-fluoropyrrolidin-2-yl]ethanone?
2-(3-carbamoyl-7-cyanoindazol-1-yl)acetic acid;1-[2-[(2S,4R)-2-[2-[3-(2-chlorophenyl)-2-fluorophenyl]acetyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-7-cyanoindazole-3-carboxamide;2-[3-(2-chlorophenyl)-2-fluorophenyl]-1-[(2S,4R)-4-fluoropyrrolidin-2-yl]ethanone has a molecular weight of 1141.97 g/mol, XLogP of 8.27, 14 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-carbamoyl-7-cyanoindazol-1-yl)acetic acid;1-[2-[(2S,4R)-2-[2-[3-(2-chlorophenyl)-2-fluorophenyl]acetyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-7-cyanoindazole-3-carboxamide;2-[3-(2-chlorophenyl)-2-fluorophenyl]-1-[(2S,4R)-4-fluoropyrrolidin-2-yl]ethanone is sourced from PubChem (CID 158606233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).