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

C35H40ClF3N4O5 — CID 24748449

IUPAC4-[[(2S,4S)-1-[2-[5-chloro-2-fluoro-4-[(1-methylindole-3-carbonyl)amino]phenyl]acetyl]-4-(4,4-difluoropiperidin-1-yl)pyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid
SMILESCn1cc(C(=O)Nc2cc(F)c(CC(=O)N3C[C@@H](N4CCC(F)(F)CC4)C[C@H]3COC3CCC(C(=O)O)CC3)cc2Cl)c2ccccc21
InChIInChI=1S/C35H40ClF3N4O5/c1-41-19-27(26-4-2-3-5-31(26)41)33(45)40-30-17-29(37)22(14-28(30)36)15-32(44)43-18-23(42-12-10-35(38,39)11-13-42)16-24(43)20-48-25-8-6-21(7-9-25)34(46)47/h2-5,14,17,19,21,23-25H,6-13,15-16,18,20H2,1H3,(H,40,45)(H,46,47)/t21?,23-,24-,25?/m0/s1
InChIKeyHIEISWOKRRKOSA-LWXYIGGYSA-N
MW689.18 g/mol
LogP6.13
Rot. Bonds9

About 4-[[(2S,4S)-1-[2-[5-chloro-2-fluoro-4-[(1-methylindole-3-carbonyl)amino]phenyl]acetyl]-4-(4,4-difluoropiperidin-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-(4,4-difluoropiperidin-1-yl)pyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid (PubChem CID 24748449) has the molecular formula C35H40ClF3N4O5 and a molecular weight of 689.18 g/mol. Its IUPAC name is 4-[[(2S,4S)-1-[2-[5-chloro-2-fluoro-4-[(1-methylindole-3-carbonyl)amino]phenyl]acetyl]-4-(4,4-difluoropiperidin-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-(4,4-difluoropiperidin-1-yl)pyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid
PubChem CID24748449
Molecular FormulaC35H40ClF3N4O5
Molecular Weight689.18 g/mol
Exact Mass688.26
IUPAC Name4-[[(2S,4S)-1-[2-[5-chloro-2-fluoro-4-[(1-methylindole-3-carbonyl)amino]phenyl]acetyl]-4-(4,4-difluoropiperidin-1-yl)pyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid
SMILESCn1cc(C(=O)Nc2cc(F)c(CC(=O)N3C[C@@H](N4CCC(F)(F)CC4)C[C@H]3COC3CCC(C(=O)O)CC3)cc2Cl)c2ccccc21
InChIInChI=1S/C35H40ClF3N4O5/c1-41-19-27(26-4-2-3-5-31(26)41)33(45)40-30-17-29(37)22(14-28(30)36)15-32(44)43-18-23(42-12-10-35(38,39)11-13-42)16-24(43)20-48-25-8-6-21(7-9-25)34(46)47/h2-5,14,17,19,21,23-25H,6-13,15-16,18,20H2,1H3,(H,40,45)(H,46,47)/t21?,23-,24-,25?/m0/s1
InChIKeyHIEISWOKRRKOSA-LWXYIGGYSA-N
XLogP6.13
TPSA104.11 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500689.18
LogP ≤ 56.13
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-(4,4-difluoropiperidin-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-(4,4-difluoropiperidin-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-(4,4-difluoropiperidin-1-yl)pyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid (CID 24748449) is 4-[[(2S,4S)-1-[2-[5-chloro-2-fluoro-4-[(1-methylindole-3-carbonyl)amino]phenyl]acetyl]-4-(4,4-difluoropiperidin-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-(4,4-difluoropiperidin-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-(4,4-difluoropiperidin-1-yl)pyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid is Cn1cc(C(=O)Nc2cc(F)c(CC(=O)N3C[C@@H](N4CCC(F)(F)CC4)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-(4,4-difluoropiperidin-1-yl)pyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid?
The InChIKey is HIEISWOKRRKOSA-LWXYIGGYSA-N. The full InChI is InChI=1S/C35H40ClF3N4O5/c1-41-19-27(26-4-2-3-5-31(26)41)33(45)40-30-17-29(37)22(14-28(30)36)15-32(44)43-18-23(42-12-10-35(38,39)11-13-42)16-24(43)20-48-25-8-6-21(7-9-25)34(46)47/h2-5,14,17,19,21,23-25H,6-13,15-16,18,20H2,1H3,(H,40,45)(H,46,47)/t21?,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-(4,4-difluoropiperidin-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-(4,4-difluoropiperidin-1-yl)pyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid has a molecular weight of 689.18 g/mol, XLogP of 6.13, 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-(4,4-difluoropiperidin-1-yl)pyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 24748449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).