1-[4-[cyclohexyl(2-methylpropyl)amino]-3-[(4-fluorophenyl)carbamoylamino]phenyl]pyrrole-2-carboxylic acid

C28H33FN4O3 — CID 149028611

IUPAC1-[4-[cyclohexyl(2-methylpropyl)amino]-3-[(4-fluorophenyl)carbamoylamino]phenyl]pyrrole-2-carboxylic acid
SMILESCC(C)CN(c1ccc(-n2cccc2C(=O)O)cc1NC(=O)Nc1ccc(F)cc1)C1CCCCC1
InChIInChI=1S/C28H33FN4O3/c1-19(2)18-33(22-7-4-3-5-8-22)25-15-14-23(32-16-6-9-26(32)27(34)35)17-24(25)31-28(36)30-21-12-10-20(29)11-13-21/h6,9-17,19,22H,3-5,7-8,18H2,1-2H3,(H,34,35)(H2,30,31,36)
InChIKeyQEXDNZKGXQBZHE-UHFFFAOYSA-N
MW492.60 g/mol
LogP6.75
Rot. Bonds8

About 1-[4-[cyclohexyl(2-methylpropyl)amino]-3-[(4-fluorophenyl)carbamoylamino]phenyl]pyrrole-2-carboxylic acid

1-[4-[cyclohexyl(2-methylpropyl)amino]-3-[(4-fluorophenyl)carbamoylamino]phenyl]pyrrole-2-carboxylic acid (PubChem CID 149028611) has the molecular formula C28H33FN4O3 and a molecular weight of 492.60 g/mol. Its IUPAC name is 1-[4-[cyclohexyl(2-methylpropyl)amino]-3-[(4-fluorophenyl)carbamoylamino]phenyl]pyrrole-2-carboxylic acid.

Molecular Properties

Compound Name1-[4-[cyclohexyl(2-methylpropyl)amino]-3-[(4-fluorophenyl)carbamoylamino]phenyl]pyrrole-2-carboxylic acid
PubChem CID149028611
Molecular FormulaC28H33FN4O3
Molecular Weight492.60 g/mol
Exact Mass492.25
IUPAC Name1-[4-[cyclohexyl(2-methylpropyl)amino]-3-[(4-fluorophenyl)carbamoylamino]phenyl]pyrrole-2-carboxylic acid
SMILESCC(C)CN(c1ccc(-n2cccc2C(=O)O)cc1NC(=O)Nc1ccc(F)cc1)C1CCCCC1
InChIInChI=1S/C28H33FN4O3/c1-19(2)18-33(22-7-4-3-5-8-22)25-15-14-23(32-16-6-9-26(32)27(34)35)17-24(25)31-28(36)30-21-12-10-20(29)11-13-21/h6,9-17,19,22H,3-5,7-8,18H2,1-2H3,(H,34,35)(H2,30,31,36)
InChIKeyQEXDNZKGXQBZHE-UHFFFAOYSA-N
XLogP6.75
TPSA86.60 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.60
LogP ≤ 56.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 1-[4-[cyclohexyl(2-methylpropyl)amino]-3-[(4-fluorophenyl)carbamoylamino]phenyl]pyrrole-2-carboxylic acid with MolForge

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Related Compounds

methyl 1-[3-[(4-chlorophenyl)carbamoylamino]-4-[cyclohexyl(2-methylpropyl)amino]phenyl]pyrrole-2-carboxylate
CID 150375215
methyl 1-[3-[(4-bromophenyl)carbamoylamino]-4-[cyclohexyl(2-methylpropyl)amino]phenyl]pyrrole-2-carboxylate
CID 151768366
2-[4-[cyclobutyl(2-methylpropyl)amino]-3-[(4-methylphenyl)carbamoylamino]phenyl]benzoic acid
CID 121469257
2-[4-[cyclohexyl(2-methylpropyl)amino]-3-(quinoxalin-6-ylcarbamoylamino)phenyl]-4-fluorobenzoic acid
CID 121474515
2-[4-[cyclohexyl(2-methylpropyl)amino]-3-[[3-fluoro-4-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]acetic acid
CID 137370540
3-[4-[cyclohexyl(2-methylpropyl)amino]-2-fluoro-5-[[4-(trifluoromethoxy)phenyl]carbamoylamino]phenyl]butanoic acid
CID 122587374
(2S)-2-[4-[cyclohexyl(2-methylpropyl)amino]-3-(pyrimidin-5-ylcarbamoylamino)phenyl]-2-methylbutanoic acid
CID 130331297
cis-(1R,2S)-2-[4-[bis(2-methylpropyl)amino]-3-[(4-fluorophenyl)carbamoylamino]phenyl]cyclopropane-1-carboxylic acid
CID 118676125
1-[2-[cyclohexyl(2-methylpropyl)amino]phenyl]-3-(3-methyl-1,2-oxazol-5-yl)urea
CID 134447951
2-[4-[cyclohexyl(2-methylpropyl)amino]-3-(prop-1-en-2-ylamino)phenoxy]acetic acid
CID 145220984
1-[4-[cyclohexyl(methyl)amino]-3-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]indole-2-carboxylic acid
CID 147780421
1-[5-[2-(dihydroxymethyl)phenyl]-2-[2-methylpropyl(oxan-4-yl)amino]phenyl]-3-(4-methylphenyl)urea
CID 130409660

Frequently Asked Questions

What is the IUPAC name of 1-[4-[cyclohexyl(2-methylpropyl)amino]-3-[(4-fluorophenyl)carbamoylamino]phenyl]pyrrole-2-carboxylic acid?
The IUPAC name of 1-[4-[cyclohexyl(2-methylpropyl)amino]-3-[(4-fluorophenyl)carbamoylamino]phenyl]pyrrole-2-carboxylic acid (CID 149028611) is 1-[4-[cyclohexyl(2-methylpropyl)amino]-3-[(4-fluorophenyl)carbamoylamino]phenyl]pyrrole-2-carboxylic acid.
What is the SMILES notation for 1-[4-[cyclohexyl(2-methylpropyl)amino]-3-[(4-fluorophenyl)carbamoylamino]phenyl]pyrrole-2-carboxylic acid?
The canonical SMILES for 1-[4-[cyclohexyl(2-methylpropyl)amino]-3-[(4-fluorophenyl)carbamoylamino]phenyl]pyrrole-2-carboxylic acid is CC(C)CN(c1ccc(-n2cccc2C(=O)O)cc1NC(=O)Nc1ccc(F)cc1)C1CCCCC1.
What is the InChIKey of 1-[4-[cyclohexyl(2-methylpropyl)amino]-3-[(4-fluorophenyl)carbamoylamino]phenyl]pyrrole-2-carboxylic acid?
The InChIKey is QEXDNZKGXQBZHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33FN4O3/c1-19(2)18-33(22-7-4-3-5-8-22)25-15-14-23(32-16-6-9-26(32)27(34)35)17-24(25)31-28(36)30-21-12-10-20(29)11-13-21/h6,9-17,19,22H,3-5,7-8,18H2,1-2H3,(H,34,35)(H2,30,31,36).
What are the key properties of 1-[4-[cyclohexyl(2-methylpropyl)amino]-3-[(4-fluorophenyl)carbamoylamino]phenyl]pyrrole-2-carboxylic acid?
1-[4-[cyclohexyl(2-methylpropyl)amino]-3-[(4-fluorophenyl)carbamoylamino]phenyl]pyrrole-2-carboxylic acid has a molecular weight of 492.60 g/mol, XLogP of 6.75, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[cyclohexyl(2-methylpropyl)amino]-3-[(4-fluorophenyl)carbamoylamino]phenyl]pyrrole-2-carboxylic acid is sourced from PubChem (CID 149028611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).