methyl 4-[[(2S)-1-[3-[5-chloro-2-fluoro-4-[(1-methylindazole-3-carbonyl)amino]phenyl]-2-oxopropyl]sulfanylpyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylate

C31H36ClFN4O5S — CID 87387496

IUPACmethyl 4-[[(2S)-1-[3-[5-chloro-2-fluoro-4-[(1-methylindazole-3-carbonyl)amino]phenyl]-2-oxopropyl]sulfanylpyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylate
SMILESCOC(=O)C1CCC(OC[C@@H]2CCCN2SCC(=O)Cc2cc(Cl)c(NC(=O)c3nn(C)c4ccccc34)cc2F)CC1
InChIInChI=1S/C31H36ClFN4O5S/c1-36-28-8-4-3-7-24(28)29(35-36)30(39)34-27-16-26(33)20(15-25(27)32)14-22(38)18-43-37-13-5-6-21(37)17-42-23-11-9-19(10-12-23)31(40)41-2/h3-4,7-8,15-16,19,21,23H,5-6,9-14,17-18H2,1-2H3,(H,34,39)/t19?,21-,23?/m0/s1
InChIKeyILPJEWGMUZBCME-SWCONJRYSA-N
MW631.17 g/mol
LogP5.59
Rot. Bonds11

About methyl 4-[[(2S)-1-[3-[5-chloro-2-fluoro-4-[(1-methylindazole-3-carbonyl)amino]phenyl]-2-oxopropyl]sulfanylpyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylate

methyl 4-[[(2S)-1-[3-[5-chloro-2-fluoro-4-[(1-methylindazole-3-carbonyl)amino]phenyl]-2-oxopropyl]sulfanylpyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylate (PubChem CID 87387496) has the molecular formula C31H36ClFN4O5S and a molecular weight of 631.17 g/mol. Its IUPAC name is methyl 4-[[(2S)-1-[3-[5-chloro-2-fluoro-4-[(1-methylindazole-3-carbonyl)amino]phenyl]-2-oxopropyl]sulfanylpyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylate.

Molecular Properties

Compound Namemethyl 4-[[(2S)-1-[3-[5-chloro-2-fluoro-4-[(1-methylindazole-3-carbonyl)amino]phenyl]-2-oxopropyl]sulfanylpyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylate
PubChem CID87387496
Molecular FormulaC31H36ClFN4O5S
Molecular Weight631.17 g/mol
Exact Mass630.21
IUPAC Namemethyl 4-[[(2S)-1-[3-[5-chloro-2-fluoro-4-[(1-methylindazole-3-carbonyl)amino]phenyl]-2-oxopropyl]sulfanylpyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylate
SMILESCOC(=O)C1CCC(OC[C@@H]2CCCN2SCC(=O)Cc2cc(Cl)c(NC(=O)c3nn(C)c4ccccc34)cc2F)CC1
InChIInChI=1S/C31H36ClFN4O5S/c1-36-28-8-4-3-7-24(28)29(35-36)30(39)34-27-16-26(33)20(15-25(27)32)14-22(38)18-43-37-13-5-6-21(37)17-42-23-11-9-19(10-12-23)31(40)41-2/h3-4,7-8,15-16,19,21,23H,5-6,9-14,17-18H2,1-2H3,(H,34,39)/t19?,21-,23?/m0/s1
InChIKeyILPJEWGMUZBCME-SWCONJRYSA-N
XLogP5.59
TPSA102.76 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500631.17
LogP ≤ 55.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

Analyze methyl 4-[[(2S)-1-[3-[5-chloro-2-fluoro-4-[(1-methylindazole-3-carbonyl)amino]phenyl]-2-oxopropyl]sulfanylpyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[(2S)-1-[3-[5-chloro-2-fluoro-4-[(1-methylindazole-3-carbonyl)amino]phenyl]-2-oxopropyl]sulfanylpyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylate?
The IUPAC name of methyl 4-[[(2S)-1-[3-[5-chloro-2-fluoro-4-[(1-methylindazole-3-carbonyl)amino]phenyl]-2-oxopropyl]sulfanylpyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylate (CID 87387496) is methyl 4-[[(2S)-1-[3-[5-chloro-2-fluoro-4-[(1-methylindazole-3-carbonyl)amino]phenyl]-2-oxopropyl]sulfanylpyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylate.
What is the SMILES notation for methyl 4-[[(2S)-1-[3-[5-chloro-2-fluoro-4-[(1-methylindazole-3-carbonyl)amino]phenyl]-2-oxopropyl]sulfanylpyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylate?
The canonical SMILES for methyl 4-[[(2S)-1-[3-[5-chloro-2-fluoro-4-[(1-methylindazole-3-carbonyl)amino]phenyl]-2-oxopropyl]sulfanylpyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylate is COC(=O)C1CCC(OC[C@@H]2CCCN2SCC(=O)Cc2cc(Cl)c(NC(=O)c3nn(C)c4ccccc34)cc2F)CC1.
What is the InChIKey of methyl 4-[[(2S)-1-[3-[5-chloro-2-fluoro-4-[(1-methylindazole-3-carbonyl)amino]phenyl]-2-oxopropyl]sulfanylpyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylate?
The InChIKey is ILPJEWGMUZBCME-SWCONJRYSA-N. The full InChI is InChI=1S/C31H36ClFN4O5S/c1-36-28-8-4-3-7-24(28)29(35-36)30(39)34-27-16-26(33)20(15-25(27)32)14-22(38)18-43-37-13-5-6-21(37)17-42-23-11-9-19(10-12-23)31(40)41-2/h3-4,7-8,15-16,19,21,23H,5-6,9-14,17-18H2,1-2H3,(H,34,39)/t19?,21-,23?/m0/s1.
What are the key properties of methyl 4-[[(2S)-1-[3-[5-chloro-2-fluoro-4-[(1-methylindazole-3-carbonyl)amino]phenyl]-2-oxopropyl]sulfanylpyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylate?
methyl 4-[[(2S)-1-[3-[5-chloro-2-fluoro-4-[(1-methylindazole-3-carbonyl)amino]phenyl]-2-oxopropyl]sulfanylpyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylate has a molecular weight of 631.17 g/mol, XLogP of 5.59, 11 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[(2S)-1-[3-[5-chloro-2-fluoro-4-[(1-methylindazole-3-carbonyl)amino]phenyl]-2-oxopropyl]sulfanylpyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylate is sourced from PubChem (CID 87387496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).