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

C34H39ClF2N4O5 — CID 24748621

IUPAC4-[[(2S,4S)-1-[2-[5-chloro-2-fluoro-4-[(1-methylindole-3-carbonyl)amino]phenyl]acetyl]-4-[(3S)-3-fluoropyrrolidin-1-yl]pyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid
SMILESCn1cc(C(=O)Nc2cc(F)c(CC(=O)N3C[C@@H](N4CC[C@H](F)C4)C[C@H]3COC3CCC(C(=O)O)CC3)cc2Cl)c2ccccc21
InChIInChI=1S/C34H39ClF2N4O5/c1-39-18-27(26-4-2-3-5-31(26)39)33(43)38-30-15-29(37)21(12-28(30)35)13-32(42)41-17-23(40-11-10-22(36)16-40)14-24(41)19-46-25-8-6-20(7-9-25)34(44)45/h2-5,12,15,18,20,22-25H,6-11,13-14,16-17,19H2,1H3,(H,38,43)(H,44,45)/t20?,22-,23-,24-,25?/m0/s1
InChIKeyVICOQUCGZHAFKT-UGECCLPKSA-N
MW657.16 g/mol
LogP5.44
Rot. Bonds9

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

4-[[(2S,4S)-1-[2-[5-chloro-2-fluoro-4-[(1-methylindole-3-carbonyl)amino]phenyl]acetyl]-4-[(3S)-3-fluoropyrrolidin-1-yl]pyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid (PubChem CID 24748621) has the molecular formula C34H39ClF2N4O5 and a molecular weight of 657.16 g/mol. Its IUPAC name is 4-[[(2S,4S)-1-[2-[5-chloro-2-fluoro-4-[(1-methylindole-3-carbonyl)amino]phenyl]acetyl]-4-[(3S)-3-fluoropyrrolidin-1-yl]pyrrolidin-2-yl]methoxy]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-[(3S)-3-fluoropyrrolidin-1-yl]pyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid
PubChem CID24748621
Molecular FormulaC34H39ClF2N4O5
Molecular Weight657.16 g/mol
Exact Mass656.26
IUPAC Name4-[[(2S,4S)-1-[2-[5-chloro-2-fluoro-4-[(1-methylindole-3-carbonyl)amino]phenyl]acetyl]-4-[(3S)-3-fluoropyrrolidin-1-yl]pyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid
SMILESCn1cc(C(=O)Nc2cc(F)c(CC(=O)N3C[C@@H](N4CC[C@H](F)C4)C[C@H]3COC3CCC(C(=O)O)CC3)cc2Cl)c2ccccc21
InChIInChI=1S/C34H39ClF2N4O5/c1-39-18-27(26-4-2-3-5-31(26)39)33(43)38-30-15-29(37)21(12-28(30)35)13-32(42)41-17-23(40-11-10-22(36)16-40)14-24(41)19-46-25-8-6-20(7-9-25)34(44)45/h2-5,12,15,18,20,22-25H,6-11,13-14,16-17,19H2,1H3,(H,38,43)(H,44,45)/t20?,22-,23-,24-,25?/m0/s1
InChIKeyVICOQUCGZHAFKT-UGECCLPKSA-N
XLogP5.44
TPSA104.11 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500657.16
LogP ≤ 55.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 4-[[(2S,4S)-1-[2-[5-chloro-2-fluoro-4-[(1-methylindole-3-carbonyl)amino]phenyl]acetyl]-4-[(3S)-3-fluoropyrrolidin-1-yl]pyrrolidin-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-[5-chloro-2-fluoro-4-[(1-methylindole-3-carbonyl)amino]phenyl]acetyl]-4-[(3S)-3-fluoropyrrolidin-1-yl]pyrrolidin-2-yl]methoxy]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-[(3S)-3-fluoropyrrolidin-1-yl]pyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid (CID 24748621) is 4-[[(2S,4S)-1-[2-[5-chloro-2-fluoro-4-[(1-methylindole-3-carbonyl)amino]phenyl]acetyl]-4-[(3S)-3-fluoropyrrolidin-1-yl]pyrrolidin-2-yl]methoxy]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-[(3S)-3-fluoropyrrolidin-1-yl]pyrrolidin-2-yl]methoxy]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-[(3S)-3-fluoropyrrolidin-1-yl]pyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid is Cn1cc(C(=O)Nc2cc(F)c(CC(=O)N3C[C@@H](N4CC[C@H](F)C4)C[C@H]3COC3CCC(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-[(3S)-3-fluoropyrrolidin-1-yl]pyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid?
The InChIKey is VICOQUCGZHAFKT-UGECCLPKSA-N. The full InChI is InChI=1S/C34H39ClF2N4O5/c1-39-18-27(26-4-2-3-5-31(26)39)33(43)38-30-15-29(37)21(12-28(30)35)13-32(42)41-17-23(40-11-10-22(36)16-40)14-24(41)19-46-25-8-6-20(7-9-25)34(44)45/h2-5,12,15,18,20,22-25H,6-11,13-14,16-17,19H2,1H3,(H,38,43)(H,44,45)/t20?,22-,23-,24-,25?/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-[(3S)-3-fluoropyrrolidin-1-yl]pyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid?
4-[[(2S,4S)-1-[2-[5-chloro-2-fluoro-4-[(1-methylindole-3-carbonyl)amino]phenyl]acetyl]-4-[(3S)-3-fluoropyrrolidin-1-yl]pyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid has a molecular weight of 657.16 g/mol, XLogP of 5.44, 9 rotatable bonds, 2 hydrogen bond donors, and 6 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-[(3S)-3-fluoropyrrolidin-1-yl]pyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 24748621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).