4-[[(2S,4S)-1-[2-[3-chloro-4-[(1-propan-2-ylindole-3-carbonyl)amino]phenyl]acetyl]-4-fluoropyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid

C32H37ClFN3O5 — CID 44605618

IUPAC4-[[(2S,4S)-1-[2-[3-chloro-4-[(1-propan-2-ylindole-3-carbonyl)amino]phenyl]acetyl]-4-fluoropyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid
SMILESCC(C)n1cc(C(=O)Nc2ccc(CC(=O)N3C[C@@H](F)C[C@H]3COC3CCC(C(=O)O)CC3)cc2Cl)c2ccccc21
InChIInChI=1S/C32H37ClFN3O5/c1-19(2)36-17-26(25-5-3-4-6-29(25)36)31(39)35-28-12-7-20(13-27(28)33)14-30(38)37-16-22(34)15-23(37)18-42-24-10-8-21(9-11-24)32(40)41/h3-7,12-13,17,19,21-24H,8-11,14-16,18H2,1-2H3,(H,35,39)(H,40,41)/t21?,22-,23-,24?/m0/s1
InChIKeyVZTAZYXQIJGSGU-XZZNXKJUSA-N
MW598.12 g/mol
LogP6.27
Rot. Bonds9

About 4-[[(2S,4S)-1-[2-[3-chloro-4-[(1-propan-2-ylindole-3-carbonyl)amino]phenyl]acetyl]-4-fluoropyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid

4-[[(2S,4S)-1-[2-[3-chloro-4-[(1-propan-2-ylindole-3-carbonyl)amino]phenyl]acetyl]-4-fluoropyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid (PubChem CID 44605618) has the molecular formula C32H37ClFN3O5 and a molecular weight of 598.12 g/mol. Its IUPAC name is 4-[[(2S,4S)-1-[2-[3-chloro-4-[(1-propan-2-ylindole-3-carbonyl)amino]phenyl]acetyl]-4-fluoropyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[[(2S,4S)-1-[2-[3-chloro-4-[(1-propan-2-ylindole-3-carbonyl)amino]phenyl]acetyl]-4-fluoropyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid
PubChem CID44605618
Molecular FormulaC32H37ClFN3O5
Molecular Weight598.12 g/mol
Exact Mass597.24
IUPAC Name4-[[(2S,4S)-1-[2-[3-chloro-4-[(1-propan-2-ylindole-3-carbonyl)amino]phenyl]acetyl]-4-fluoropyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid
SMILESCC(C)n1cc(C(=O)Nc2ccc(CC(=O)N3C[C@@H](F)C[C@H]3COC3CCC(C(=O)O)CC3)cc2Cl)c2ccccc21
InChIInChI=1S/C32H37ClFN3O5/c1-19(2)36-17-26(25-5-3-4-6-29(25)36)31(39)35-28-12-7-20(13-27(28)33)14-30(38)37-16-22(34)15-23(37)18-42-24-10-8-21(9-11-24)32(40)41/h3-7,12-13,17,19,21-24H,8-11,14-16,18H2,1-2H3,(H,35,39)(H,40,41)/t21?,22-,23-,24?/m0/s1
InChIKeyVZTAZYXQIJGSGU-XZZNXKJUSA-N
XLogP6.27
TPSA100.87 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500598.12
LogP ≤ 56.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 4-[[(2S,4S)-1-[2-[3-chloro-4-[(1-propan-2-ylindole-3-carbonyl)amino]phenyl]acetyl]-4-fluoropyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[[(2S,4S)-1-[2-[3-chloro-4-[(1-propan-2-ylindole-3-carbonyl)amino]phenyl]acetyl]-4-fluoropyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[[(2S,4S)-1-[2-[3-chloro-4-[(1-propan-2-ylindole-3-carbonyl)amino]phenyl]acetyl]-4-fluoropyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid (CID 44605618) is 4-[[(2S,4S)-1-[2-[3-chloro-4-[(1-propan-2-ylindole-3-carbonyl)amino]phenyl]acetyl]-4-fluoropyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[[(2S,4S)-1-[2-[3-chloro-4-[(1-propan-2-ylindole-3-carbonyl)amino]phenyl]acetyl]-4-fluoropyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[[(2S,4S)-1-[2-[3-chloro-4-[(1-propan-2-ylindole-3-carbonyl)amino]phenyl]acetyl]-4-fluoropyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid is CC(C)n1cc(C(=O)Nc2ccc(CC(=O)N3C[C@@H](F)C[C@H]3COC3CCC(C(=O)O)CC3)cc2Cl)c2ccccc21.
What is the InChIKey of 4-[[(2S,4S)-1-[2-[3-chloro-4-[(1-propan-2-ylindole-3-carbonyl)amino]phenyl]acetyl]-4-fluoropyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid?
The InChIKey is VZTAZYXQIJGSGU-XZZNXKJUSA-N. The full InChI is InChI=1S/C32H37ClFN3O5/c1-19(2)36-17-26(25-5-3-4-6-29(25)36)31(39)35-28-12-7-20(13-27(28)33)14-30(38)37-16-22(34)15-23(37)18-42-24-10-8-21(9-11-24)32(40)41/h3-7,12-13,17,19,21-24H,8-11,14-16,18H2,1-2H3,(H,35,39)(H,40,41)/t21?,22-,23-,24?/m0/s1.
What are the key properties of 4-[[(2S,4S)-1-[2-[3-chloro-4-[(1-propan-2-ylindole-3-carbonyl)amino]phenyl]acetyl]-4-fluoropyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid?
4-[[(2S,4S)-1-[2-[3-chloro-4-[(1-propan-2-ylindole-3-carbonyl)amino]phenyl]acetyl]-4-fluoropyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid has a molecular weight of 598.12 g/mol, XLogP of 6.27, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(2S,4S)-1-[2-[3-chloro-4-[(1-propan-2-ylindole-3-carbonyl)amino]phenyl]acetyl]-4-fluoropyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 44605618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).