methyl 1-[4-[cyclohexyl(2-methylpropyl)amino]-3-[(2,4-difluorophenyl)carbamoylamino]phenyl]pyrrole-2-carboxylate

C29H34F2N4O3 — CID 150576113

IUPACmethyl 1-[4-[cyclohexyl(2-methylpropyl)amino]-3-[(2,4-difluorophenyl)carbamoylamino]phenyl]pyrrole-2-carboxylate
SMILESCOC(=O)c1cccn1-c1ccc(N(CC(C)C)C2CCCCC2)c(NC(=O)Nc2ccc(F)cc2F)c1
InChIInChI=1S/C29H34F2N4O3/c1-19(2)18-35(21-8-5-4-6-9-21)26-14-12-22(34-15-7-10-27(34)28(36)38-3)17-25(26)33-29(37)32-24-13-11-20(30)16-23(24)31/h7,10-17,19,21H,4-6,8-9,18H2,1-3H3,(H2,32,33,37)
InChIKeyIMVSLXKNIYQODU-UHFFFAOYSA-N
MW524.61 g/mol
LogP6.98
Rot. Bonds8

About methyl 1-[4-[cyclohexyl(2-methylpropyl)amino]-3-[(2,4-difluorophenyl)carbamoylamino]phenyl]pyrrole-2-carboxylate

methyl 1-[4-[cyclohexyl(2-methylpropyl)amino]-3-[(2,4-difluorophenyl)carbamoylamino]phenyl]pyrrole-2-carboxylate (PubChem CID 150576113) has the molecular formula C29H34F2N4O3 and a molecular weight of 524.61 g/mol. Its IUPAC name is methyl 1-[4-[cyclohexyl(2-methylpropyl)amino]-3-[(2,4-difluorophenyl)carbamoylamino]phenyl]pyrrole-2-carboxylate.

Molecular Properties

Compound Namemethyl 1-[4-[cyclohexyl(2-methylpropyl)amino]-3-[(2,4-difluorophenyl)carbamoylamino]phenyl]pyrrole-2-carboxylate
PubChem CID150576113
Molecular FormulaC29H34F2N4O3
Molecular Weight524.61 g/mol
Exact Mass524.26
IUPAC Namemethyl 1-[4-[cyclohexyl(2-methylpropyl)amino]-3-[(2,4-difluorophenyl)carbamoylamino]phenyl]pyrrole-2-carboxylate
SMILESCOC(=O)c1cccn1-c1ccc(N(CC(C)C)C2CCCCC2)c(NC(=O)Nc2ccc(F)cc2F)c1
InChIInChI=1S/C29H34F2N4O3/c1-19(2)18-35(21-8-5-4-6-9-21)26-14-12-22(34-15-7-10-27(34)28(36)38-3)17-25(26)33-29(37)32-24-13-11-20(30)16-23(24)31/h7,10-17,19,21H,4-6,8-9,18H2,1-3H3,(H2,32,33,37)
InChIKeyIMVSLXKNIYQODU-UHFFFAOYSA-N
XLogP6.98
TPSA75.60 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.61
LogP ≤ 56.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze methyl 1-[4-[cyclohexyl(2-methylpropyl)amino]-3-[(2,4-difluorophenyl)carbamoylamino]phenyl]pyrrole-2-carboxylate with MolForge

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Related Compounds

[2-Oxo-2-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]ethyl] 1-methylpyrrole-2-carboxylate
CID 2557216
1-[3-[(4-Chloranyl-2-fluoranyl-phenyl)carbamoylamino]-4-[cyclohexyl(2-methylpropyl)amino]phenyl]pyrrole-2-carboxylic acid
CID 150762701
Methyl 1-[2-[(2,2,2-trifluoroacetyl)amino]phenyl]pyrrole-2-carboxylate
CID 102575756
methyl 5-(7-fluoro-2-oxo-3H-benzimidazol-1-yl)pyridine-2-carboxylate
CID 146173079
1-[4-[Cyclohexyl(methyl)amino]-3-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]pyrrole-2-carboxylic acid
CID 147000762
1-[4-[Cyclohexyl(2-methylpropyl)amino]-3-[(4-fluorophenyl)carbamoylamino]phenyl]pyrrole-2-carboxylic acid
CID 149028611
Methyl 1-[4-[bis(2-methylpropyl)amino]-3-[[4-(trifluoromethyl)phenyl]carbamoylamino]phenyl]pyrrole-2-carboxylate
CID 149650236
1-[3-[(4-Cyano-2-fluorophenyl)carbamoylamino]-4-[cyclohexyl(2-methylpropyl)amino]phenyl]pyrrole-2-carboxylic acid
CID 149666621
1-[3-[(4-Chloro-3-fluorophenyl)carbamoylamino]-4-[cyclohexyl(2-methylpropyl)amino]phenyl]pyrrole-2-carboxylic acid
CID 149684033
Methyl 1-[4-[bis(2-methylpropyl)amino]-3-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]pyrrole-2-carboxylate
CID 149688646
1-[3-[(4-Bromo-2-fluorophenyl)carbamoylamino]-4-[cyclohexyl(2-methylpropyl)amino]phenyl]pyrrole-2-carboxylic acid
CID 149750928
Methyl 1-[4-[bis(2-methylpropyl)amino]-3-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]pyrrole-2-carboxylate
CID 149894398

Frequently Asked Questions

What is the IUPAC name of methyl 1-[4-[cyclohexyl(2-methylpropyl)amino]-3-[(2,4-difluorophenyl)carbamoylamino]phenyl]pyrrole-2-carboxylate?
The IUPAC name of methyl 1-[4-[cyclohexyl(2-methylpropyl)amino]-3-[(2,4-difluorophenyl)carbamoylamino]phenyl]pyrrole-2-carboxylate (CID 150576113) is methyl 1-[4-[cyclohexyl(2-methylpropyl)amino]-3-[(2,4-difluorophenyl)carbamoylamino]phenyl]pyrrole-2-carboxylate.
What is the SMILES notation for methyl 1-[4-[cyclohexyl(2-methylpropyl)amino]-3-[(2,4-difluorophenyl)carbamoylamino]phenyl]pyrrole-2-carboxylate?
The canonical SMILES for methyl 1-[4-[cyclohexyl(2-methylpropyl)amino]-3-[(2,4-difluorophenyl)carbamoylamino]phenyl]pyrrole-2-carboxylate is COC(=O)c1cccn1-c1ccc(N(CC(C)C)C2CCCCC2)c(NC(=O)Nc2ccc(F)cc2F)c1.
What is the InChIKey of methyl 1-[4-[cyclohexyl(2-methylpropyl)amino]-3-[(2,4-difluorophenyl)carbamoylamino]phenyl]pyrrole-2-carboxylate?
The InChIKey is IMVSLXKNIYQODU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34F2N4O3/c1-19(2)18-35(21-8-5-4-6-9-21)26-14-12-22(34-15-7-10-27(34)28(36)38-3)17-25(26)33-29(37)32-24-13-11-20(30)16-23(24)31/h7,10-17,19,21H,4-6,8-9,18H2,1-3H3,(H2,32,33,37).
What are the key properties of methyl 1-[4-[cyclohexyl(2-methylpropyl)amino]-3-[(2,4-difluorophenyl)carbamoylamino]phenyl]pyrrole-2-carboxylate?
methyl 1-[4-[cyclohexyl(2-methylpropyl)amino]-3-[(2,4-difluorophenyl)carbamoylamino]phenyl]pyrrole-2-carboxylate has a molecular weight of 524.61 g/mol, XLogP of 6.98, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[4-[cyclohexyl(2-methylpropyl)amino]-3-[(2,4-difluorophenyl)carbamoylamino]phenyl]pyrrole-2-carboxylate is sourced from PubChem (CID 150576113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).