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

C34H40ClFN4O6 — CID 24748259

IUPAC4-[[(2S,4S)-1-[2-[5-chloro-2-fluoro-4-[(1-methylindole-3-carbonyl)amino]phenyl]acetyl]-4-morpholin-4-ylpyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid
SMILESCn1cc(C(=O)Nc2cc(F)c(CC(=O)N3C[C@@H](N4CCOCC4)C[C@H]3COC3CCC(C(=O)O)CC3)cc2Cl)c2ccccc21
InChIInChI=1S/C34H40ClFN4O6/c1-38-19-27(26-4-2-3-5-31(26)38)33(42)37-30-17-29(36)22(14-28(30)35)15-32(41)40-18-23(39-10-12-45-13-11-39)16-24(40)20-46-25-8-6-21(7-9-25)34(43)44/h2-5,14,17,19,21,23-25H,6-13,15-16,18,20H2,1H3,(H,37,42)(H,43,44)/t21?,23-,24-,25?/m0/s1
InChIKeyOFBKDEFGUVHPFL-LWXYIGGYSA-N
MW655.17 g/mol
LogP4.73
Rot. Bonds9

About 4-[[(2S,4S)-1-[2-[5-chloro-2-fluoro-4-[(1-methylindole-3-carbonyl)amino]phenyl]acetyl]-4-morpholin-4-ylpyrrolidin-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-morpholin-4-ylpyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid (PubChem CID 24748259) has the molecular formula C34H40ClFN4O6 and a molecular weight of 655.17 g/mol. Its IUPAC name is 4-[[(2S,4S)-1-[2-[5-chloro-2-fluoro-4-[(1-methylindole-3-carbonyl)amino]phenyl]acetyl]-4-morpholin-4-ylpyrrolidin-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-morpholin-4-ylpyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid
PubChem CID24748259
Molecular FormulaC34H40ClFN4O6
Molecular Weight655.17 g/mol
Exact Mass654.26
IUPAC Name4-[[(2S,4S)-1-[2-[5-chloro-2-fluoro-4-[(1-methylindole-3-carbonyl)amino]phenyl]acetyl]-4-morpholin-4-ylpyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid
SMILESCn1cc(C(=O)Nc2cc(F)c(CC(=O)N3C[C@@H](N4CCOCC4)C[C@H]3COC3CCC(C(=O)O)CC3)cc2Cl)c2ccccc21
InChIInChI=1S/C34H40ClFN4O6/c1-38-19-27(26-4-2-3-5-31(26)38)33(42)37-30-17-29(36)22(14-28(30)35)15-32(41)40-18-23(39-10-12-45-13-11-39)16-24(40)20-46-25-8-6-21(7-9-25)34(43)44/h2-5,14,17,19,21,23-25H,6-13,15-16,18,20H2,1H3,(H,37,42)(H,43,44)/t21?,23-,24-,25?/m0/s1
InChIKeyOFBKDEFGUVHPFL-LWXYIGGYSA-N
XLogP4.73
TPSA113.34 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500655.17
LogP ≤ 54.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 4-[[(2S,4S)-1-[2-[5-chloro-2-fluoro-4-[(1-methylindole-3-carbonyl)amino]phenyl]acetyl]-4-morpholin-4-ylpyrrolidin-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-morpholin-4-ylpyrrolidin-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-morpholin-4-ylpyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid (CID 24748259) is 4-[[(2S,4S)-1-[2-[5-chloro-2-fluoro-4-[(1-methylindole-3-carbonyl)amino]phenyl]acetyl]-4-morpholin-4-ylpyrrolidin-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-morpholin-4-ylpyrrolidin-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-morpholin-4-ylpyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid is Cn1cc(C(=O)Nc2cc(F)c(CC(=O)N3C[C@@H](N4CCOCC4)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-morpholin-4-ylpyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid?
The InChIKey is OFBKDEFGUVHPFL-LWXYIGGYSA-N. The full InChI is InChI=1S/C34H40ClFN4O6/c1-38-19-27(26-4-2-3-5-31(26)38)33(42)37-30-17-29(36)22(14-28(30)35)15-32(41)40-18-23(39-10-12-45-13-11-39)16-24(40)20-46-25-8-6-21(7-9-25)34(43)44/h2-5,14,17,19,21,23-25H,6-13,15-16,18,20H2,1H3,(H,37,42)(H,43,44)/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-morpholin-4-ylpyrrolidin-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-morpholin-4-ylpyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid has a molecular weight of 655.17 g/mol, XLogP of 4.73, 9 rotatable bonds, 2 hydrogen bond donors, and 7 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-morpholin-4-ylpyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 24748259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).