4-[[(2S,4S)-1-[2-[5-chloro-2-fluoro-4-[(1-methylindole-3-carbonyl)amino]phenyl]acetyl]-4-fluoropyrrolidin-2-yl]methylamino]cyclohexane-1-carboxylic acid

C30H33ClF2N4O4 — CID 58778512

IUPAC4-[[(2S,4S)-1-[2-[5-chloro-2-fluoro-4-[(1-methylindole-3-carbonyl)amino]phenyl]acetyl]-4-fluoropyrrolidin-2-yl]methylamino]cyclohexane-1-carboxylic acid
SMILESCn1cc(C(=O)Nc2cc(F)c(CC(=O)N3C[C@@H](F)C[C@H]3CNC3CCC(C(=O)O)CC3)cc2Cl)c2ccccc21
InChIInChI=1S/C30H33ClF2N4O4/c1-36-16-23(22-4-2-3-5-27(22)36)29(39)35-26-13-25(33)18(10-24(26)31)11-28(38)37-15-19(32)12-21(37)14-34-20-8-6-17(7-9-20)30(40)41/h2-5,10,13,16-17,19-21,34H,6-9,11-12,14-15H2,1H3,(H,35,39)(H,40,41)/t17?,19-,20?,21-/m0/s1
InChIKeyMHTKAXNJDDFKOI-YXIVMFJDSA-N
MW587.07 g/mol
LogP4.94
Rot. Bonds8

About 4-[[(2S,4S)-1-[2-[5-chloro-2-fluoro-4-[(1-methylindole-3-carbonyl)amino]phenyl]acetyl]-4-fluoropyrrolidin-2-yl]methylamino]cyclohexane-1-carboxylic acid

4-[[(2S,4S)-1-[2-[5-chloro-2-fluoro-4-[(1-methylindole-3-carbonyl)amino]phenyl]acetyl]-4-fluoropyrrolidin-2-yl]methylamino]cyclohexane-1-carboxylic acid (PubChem CID 58778512) has the molecular formula C30H33ClF2N4O4 and a molecular weight of 587.07 g/mol. Its IUPAC name is 4-[[(2S,4S)-1-[2-[5-chloro-2-fluoro-4-[(1-methylindole-3-carbonyl)amino]phenyl]acetyl]-4-fluoropyrrolidin-2-yl]methylamino]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[[(2S,4S)-1-[2-[5-chloro-2-fluoro-4-[(1-methylindole-3-carbonyl)amino]phenyl]acetyl]-4-fluoropyrrolidin-2-yl]methylamino]cyclohexane-1-carboxylic acid
PubChem CID58778512
Molecular FormulaC30H33ClF2N4O4
Molecular Weight587.07 g/mol
Exact Mass586.22
IUPAC Name4-[[(2S,4S)-1-[2-[5-chloro-2-fluoro-4-[(1-methylindole-3-carbonyl)amino]phenyl]acetyl]-4-fluoropyrrolidin-2-yl]methylamino]cyclohexane-1-carboxylic acid
SMILESCn1cc(C(=O)Nc2cc(F)c(CC(=O)N3C[C@@H](F)C[C@H]3CNC3CCC(C(=O)O)CC3)cc2Cl)c2ccccc21
InChIInChI=1S/C30H33ClF2N4O4/c1-36-16-23(22-4-2-3-5-27(22)36)29(39)35-26-13-25(33)18(10-24(26)31)11-28(38)37-15-19(32)12-21(37)14-34-20-8-6-17(7-9-20)30(40)41/h2-5,10,13,16-17,19-21,34H,6-9,11-12,14-15H2,1H3,(H,35,39)(H,40,41)/t17?,19-,20?,21-/m0/s1
InChIKeyMHTKAXNJDDFKOI-YXIVMFJDSA-N
XLogP4.94
TPSA103.67 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500587.07
LogP ≤ 54.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 4-[[(2S,4S)-1-[2-[5-chloro-2-fluoro-4-[(1-methylindole-3-carbonyl)amino]phenyl]acetyl]-4-fluoropyrrolidin-2-yl]methylamino]cyclohexane-1-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[[(2S,4S)-1-[2-[5-chloro-2-fluoro-4-[(1-methylindole-3-carbonyl)amino]phenyl]acetyl]-4-fluoropyrrolidin-2-yl]methylamino]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[[(2S,4S)-1-[2-[5-chloro-2-fluoro-4-[(1-methylindole-3-carbonyl)amino]phenyl]acetyl]-4-fluoropyrrolidin-2-yl]methylamino]cyclohexane-1-carboxylic acid (CID 58778512) is 4-[[(2S,4S)-1-[2-[5-chloro-2-fluoro-4-[(1-methylindole-3-carbonyl)amino]phenyl]acetyl]-4-fluoropyrrolidin-2-yl]methylamino]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[[(2S,4S)-1-[2-[5-chloro-2-fluoro-4-[(1-methylindole-3-carbonyl)amino]phenyl]acetyl]-4-fluoropyrrolidin-2-yl]methylamino]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[[(2S,4S)-1-[2-[5-chloro-2-fluoro-4-[(1-methylindole-3-carbonyl)amino]phenyl]acetyl]-4-fluoropyrrolidin-2-yl]methylamino]cyclohexane-1-carboxylic acid is Cn1cc(C(=O)Nc2cc(F)c(CC(=O)N3C[C@@H](F)C[C@H]3CNC3CCC(C(=O)O)CC3)cc2Cl)c2ccccc21.
What is the InChIKey of 4-[[(2S,4S)-1-[2-[5-chloro-2-fluoro-4-[(1-methylindole-3-carbonyl)amino]phenyl]acetyl]-4-fluoropyrrolidin-2-yl]methylamino]cyclohexane-1-carboxylic acid?
The InChIKey is MHTKAXNJDDFKOI-YXIVMFJDSA-N. The full InChI is InChI=1S/C30H33ClF2N4O4/c1-36-16-23(22-4-2-3-5-27(22)36)29(39)35-26-13-25(33)18(10-24(26)31)11-28(38)37-15-19(32)12-21(37)14-34-20-8-6-17(7-9-20)30(40)41/h2-5,10,13,16-17,19-21,34H,6-9,11-12,14-15H2,1H3,(H,35,39)(H,40,41)/t17?,19-,20?,21-/m0/s1.
What are the key properties of 4-[[(2S,4S)-1-[2-[5-chloro-2-fluoro-4-[(1-methylindole-3-carbonyl)amino]phenyl]acetyl]-4-fluoropyrrolidin-2-yl]methylamino]cyclohexane-1-carboxylic acid?
4-[[(2S,4S)-1-[2-[5-chloro-2-fluoro-4-[(1-methylindole-3-carbonyl)amino]phenyl]acetyl]-4-fluoropyrrolidin-2-yl]methylamino]cyclohexane-1-carboxylic acid has a molecular weight of 587.07 g/mol, XLogP of 4.94, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(2S,4S)-1-[2-[5-chloro-2-fluoro-4-[(1-methylindole-3-carbonyl)amino]phenyl]acetyl]-4-fluoropyrrolidin-2-yl]methylamino]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 58778512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).