3-carbamoyl-1-[2-[(4R)-2-[[3-(2-chlorophenyl)-2-fluorophenyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indazole-5-carboxylic acid

C28H22ClF2N5O5 — CID 144912059

IUPAC3-carbamoyl-1-[2-[(4R)-2-[[3-(2-chlorophenyl)-2-fluorophenyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indazole-5-carboxylic acid
SMILESNC(=O)c1nn(CC(=O)N2C[C@H](F)CC2C(=O)Nc2cccc(-c3ccccc3Cl)c2F)c2ccc(C(=O)O)cc12
InChIInChI=1S/C28H22ClF2N5O5/c29-19-6-2-1-4-16(19)17-5-3-7-20(24(17)31)33-27(39)22-11-15(30)12-35(22)23(37)13-36-21-9-8-14(28(40)41)10-18(21)25(34-36)26(32)38/h1-10,15,22H,11-13H2,(H2,32,38)(H,33,39)(H,40,41)/t15-,22?/m1/s1
InChIKeyCZMMJOGVPHREQK-JGHKVMFLSA-N
MW581.96 g/mol
LogP3.87
Rot. Bonds7

About 3-carbamoyl-1-[2-[(4R)-2-[[3-(2-chlorophenyl)-2-fluorophenyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indazole-5-carboxylic acid

3-carbamoyl-1-[2-[(4R)-2-[[3-(2-chlorophenyl)-2-fluorophenyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indazole-5-carboxylic acid (PubChem CID 144912059) has the molecular formula C28H22ClF2N5O5 and a molecular weight of 581.96 g/mol. Its IUPAC name is 3-carbamoyl-1-[2-[(4R)-2-[[3-(2-chlorophenyl)-2-fluorophenyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indazole-5-carboxylic acid.

Molecular Properties

Compound Name3-carbamoyl-1-[2-[(4R)-2-[[3-(2-chlorophenyl)-2-fluorophenyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indazole-5-carboxylic acid
PubChem CID144912059
Molecular FormulaC28H22ClF2N5O5
Molecular Weight581.96 g/mol
Exact Mass581.13
IUPAC Name3-carbamoyl-1-[2-[(4R)-2-[[3-(2-chlorophenyl)-2-fluorophenyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indazole-5-carboxylic acid
SMILESNC(=O)c1nn(CC(=O)N2C[C@H](F)CC2C(=O)Nc2cccc(-c3ccccc3Cl)c2F)c2ccc(C(=O)O)cc12
InChIInChI=1S/C28H22ClF2N5O5/c29-19-6-2-1-4-16(19)17-5-3-7-20(24(17)31)33-27(39)22-11-15(30)12-35(22)23(37)13-36-21-9-8-14(28(40)41)10-18(21)25(34-36)26(32)38/h1-10,15,22H,11-13H2,(H2,32,38)(H,33,39)(H,40,41)/t15-,22?/m1/s1
InChIKeyCZMMJOGVPHREQK-JGHKVMFLSA-N
XLogP3.87
TPSA147.62 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500581.96
LogP ≤ 53.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

US10717742, Example Ia-38
CID 129264143
3-Carbamoyl-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]indazole-5-carboxylic acid
CID 130299522
3-Carbamoyl-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]indazole-6-carboxylic acid
CID 130299602
1-[2-[[2-[(3-Chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]-5-(hydroxymethyl)indazole-3-carboxamide
CID 130299914
Methyl 3-carbamoyl-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]indazole-5-carboxylate
CID 130299998
Methyl 3-carbamoyl-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-propan-2-ylamino]-2-oxoethyl]indazole-5-carboxylate
CID 130300183
3-Acetyl-1-{2-[(2S,3S,4S)-2-(3-chloro-2-fluoro-benzylcarbamoyl)-4-fluoro-3-methoxy-pyrrolidin-1-yl]-2-oxo-ethyl}-1H-indazole-6-carboxylic acid
CID 68284403
3-acetyl-1-[2-[(1R,3S,5R)-3-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]indazole-6-carboxylic acid
CID 71009360
US10196354, Example 27A
CID 73295930
US9738655, Example 220
CID 117601273
US9738655, Example 169
CID 117626306
US9738655, Example 170
CID 117626309

Frequently Asked Questions

What is the IUPAC name of 3-carbamoyl-1-[2-[(4R)-2-[[3-(2-chlorophenyl)-2-fluorophenyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indazole-5-carboxylic acid?
The IUPAC name of 3-carbamoyl-1-[2-[(4R)-2-[[3-(2-chlorophenyl)-2-fluorophenyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indazole-5-carboxylic acid (CID 144912059) is 3-carbamoyl-1-[2-[(4R)-2-[[3-(2-chlorophenyl)-2-fluorophenyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indazole-5-carboxylic acid.
What is the SMILES notation for 3-carbamoyl-1-[2-[(4R)-2-[[3-(2-chlorophenyl)-2-fluorophenyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indazole-5-carboxylic acid?
The canonical SMILES for 3-carbamoyl-1-[2-[(4R)-2-[[3-(2-chlorophenyl)-2-fluorophenyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indazole-5-carboxylic acid is NC(=O)c1nn(CC(=O)N2C[C@H](F)CC2C(=O)Nc2cccc(-c3ccccc3Cl)c2F)c2ccc(C(=O)O)cc12.
What is the InChIKey of 3-carbamoyl-1-[2-[(4R)-2-[[3-(2-chlorophenyl)-2-fluorophenyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indazole-5-carboxylic acid?
The InChIKey is CZMMJOGVPHREQK-JGHKVMFLSA-N. The full InChI is InChI=1S/C28H22ClF2N5O5/c29-19-6-2-1-4-16(19)17-5-3-7-20(24(17)31)33-27(39)22-11-15(30)12-35(22)23(37)13-36-21-9-8-14(28(40)41)10-18(21)25(34-36)26(32)38/h1-10,15,22H,11-13H2,(H2,32,38)(H,33,39)(H,40,41)/t15-,22?/m1/s1.
What are the key properties of 3-carbamoyl-1-[2-[(4R)-2-[[3-(2-chlorophenyl)-2-fluorophenyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indazole-5-carboxylic acid?
3-carbamoyl-1-[2-[(4R)-2-[[3-(2-chlorophenyl)-2-fluorophenyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indazole-5-carboxylic acid has a molecular weight of 581.96 g/mol, XLogP of 3.87, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-carbamoyl-1-[2-[(4R)-2-[[3-(2-chlorophenyl)-2-fluorophenyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indazole-5-carboxylic acid is sourced from PubChem (CID 144912059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).