methyl 1-[4-[bis(2-methylpropyl)amino]-3-[(4-fluorophenyl)carbamoylamino]phenyl]pyrrole-2-carboxylate

C27H33FN4O3 — CID 151065591

IUPACmethyl 1-[4-[bis(2-methylpropyl)amino]-3-[(4-fluorophenyl)carbamoylamino]phenyl]pyrrole-2-carboxylate
SMILESCOC(=O)c1cccn1-c1ccc(N(CC(C)C)CC(C)C)c(NC(=O)Nc2ccc(F)cc2)c1
InChIInChI=1S/C27H33FN4O3/c1-18(2)16-31(17-19(3)4)24-13-12-22(32-14-6-7-25(32)26(33)35-5)15-23(24)30-27(34)29-21-10-8-20(28)9-11-21/h6-15,18-19H,16-17H2,1-5H3,(H2,29,30,34)
InChIKeyMHBILGCCEJJFKW-UHFFFAOYSA-N
MW480.58 g/mol
LogP6.17
Rot. Bonds9

About methyl 1-[4-[bis(2-methylpropyl)amino]-3-[(4-fluorophenyl)carbamoylamino]phenyl]pyrrole-2-carboxylate

methyl 1-[4-[bis(2-methylpropyl)amino]-3-[(4-fluorophenyl)carbamoylamino]phenyl]pyrrole-2-carboxylate (PubChem CID 151065591) has the molecular formula C27H33FN4O3 and a molecular weight of 480.58 g/mol. Its IUPAC name is methyl 1-[4-[bis(2-methylpropyl)amino]-3-[(4-fluorophenyl)carbamoylamino]phenyl]pyrrole-2-carboxylate.

Molecular Properties

Compound Namemethyl 1-[4-[bis(2-methylpropyl)amino]-3-[(4-fluorophenyl)carbamoylamino]phenyl]pyrrole-2-carboxylate
PubChem CID151065591
Molecular FormulaC27H33FN4O3
Molecular Weight480.58 g/mol
Exact Mass480.25
IUPAC Namemethyl 1-[4-[bis(2-methylpropyl)amino]-3-[(4-fluorophenyl)carbamoylamino]phenyl]pyrrole-2-carboxylate
SMILESCOC(=O)c1cccn1-c1ccc(N(CC(C)C)CC(C)C)c(NC(=O)Nc2ccc(F)cc2)c1
InChIInChI=1S/C27H33FN4O3/c1-18(2)16-31(17-19(3)4)24-13-12-22(32-14-6-7-25(32)26(33)35-5)15-23(24)30-27(34)29-21-10-8-20(28)9-11-21/h6-15,18-19H,16-17H2,1-5H3,(H2,29,30,34)
InChIKeyMHBILGCCEJJFKW-UHFFFAOYSA-N
XLogP6.17
TPSA75.60 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.58
LogP ≤ 56.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 1-[4-[bis(2-methylpropyl)amino]-3-[(4-fluorophenyl)carbamoylamino]phenyl]pyrrole-2-carboxylate?
The IUPAC name of methyl 1-[4-[bis(2-methylpropyl)amino]-3-[(4-fluorophenyl)carbamoylamino]phenyl]pyrrole-2-carboxylate (CID 151065591) is methyl 1-[4-[bis(2-methylpropyl)amino]-3-[(4-fluorophenyl)carbamoylamino]phenyl]pyrrole-2-carboxylate.
What is the SMILES notation for methyl 1-[4-[bis(2-methylpropyl)amino]-3-[(4-fluorophenyl)carbamoylamino]phenyl]pyrrole-2-carboxylate?
The canonical SMILES for methyl 1-[4-[bis(2-methylpropyl)amino]-3-[(4-fluorophenyl)carbamoylamino]phenyl]pyrrole-2-carboxylate is COC(=O)c1cccn1-c1ccc(N(CC(C)C)CC(C)C)c(NC(=O)Nc2ccc(F)cc2)c1.
What is the InChIKey of methyl 1-[4-[bis(2-methylpropyl)amino]-3-[(4-fluorophenyl)carbamoylamino]phenyl]pyrrole-2-carboxylate?
The InChIKey is MHBILGCCEJJFKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33FN4O3/c1-18(2)16-31(17-19(3)4)24-13-12-22(32-14-6-7-25(32)26(33)35-5)15-23(24)30-27(34)29-21-10-8-20(28)9-11-21/h6-15,18-19H,16-17H2,1-5H3,(H2,29,30,34).
What are the key properties of methyl 1-[4-[bis(2-methylpropyl)amino]-3-[(4-fluorophenyl)carbamoylamino]phenyl]pyrrole-2-carboxylate?
methyl 1-[4-[bis(2-methylpropyl)amino]-3-[(4-fluorophenyl)carbamoylamino]phenyl]pyrrole-2-carboxylate has a molecular weight of 480.58 g/mol, XLogP of 6.17, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[4-[bis(2-methylpropyl)amino]-3-[(4-fluorophenyl)carbamoylamino]phenyl]pyrrole-2-carboxylate is sourced from PubChem (CID 151065591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).