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

C27H32ClFN4O3 — CID 150012358

IUPACmethyl 1-[4-[bis(2-methylpropyl)amino]-3-[(4-chloro-2-fluorophenyl)carbamoylamino]phenyl]pyrrole-2-carboxylate
SMILESCOC(=O)c1cccn1-c1ccc(N(CC(C)C)CC(C)C)c(NC(=O)Nc2ccc(Cl)cc2F)c1
InChIInChI=1S/C27H32ClFN4O3/c1-17(2)15-32(16-18(3)4)24-11-9-20(33-12-6-7-25(33)26(34)36-5)14-23(24)31-27(35)30-22-10-8-19(28)13-21(22)29/h6-14,17-18H,15-16H2,1-5H3,(H2,30,31,35)
InChIKeyDDNVYJGEDFOQFH-UHFFFAOYSA-N
MW515.03 g/mol
LogP6.82
Rot. Bonds9

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

methyl 1-[4-[bis(2-methylpropyl)amino]-3-[(4-chloro-2-fluorophenyl)carbamoylamino]phenyl]pyrrole-2-carboxylate (PubChem CID 150012358) has the molecular formula C27H32ClFN4O3 and a molecular weight of 515.03 g/mol. Its IUPAC name is methyl 1-[4-[bis(2-methylpropyl)amino]-3-[(4-chloro-2-fluorophenyl)carbamoylamino]phenyl]pyrrole-2-carboxylate.

Molecular Properties

Compound Namemethyl 1-[4-[bis(2-methylpropyl)amino]-3-[(4-chloro-2-fluorophenyl)carbamoylamino]phenyl]pyrrole-2-carboxylate
PubChem CID150012358
Molecular FormulaC27H32ClFN4O3
Molecular Weight515.03 g/mol
Exact Mass514.21
IUPAC Namemethyl 1-[4-[bis(2-methylpropyl)amino]-3-[(4-chloro-2-fluorophenyl)carbamoylamino]phenyl]pyrrole-2-carboxylate
SMILESCOC(=O)c1cccn1-c1ccc(N(CC(C)C)CC(C)C)c(NC(=O)Nc2ccc(Cl)cc2F)c1
InChIInChI=1S/C27H32ClFN4O3/c1-17(2)15-32(16-18(3)4)24-11-9-20(33-12-6-7-25(33)26(34)36-5)14-23(24)31-27(35)30-22-10-8-19(28)13-21(22)29/h6-14,17-18H,15-16H2,1-5H3,(H2,30,31,35)
InChIKeyDDNVYJGEDFOQFH-UHFFFAOYSA-N
XLogP6.82
TPSA75.60 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.03
LogP ≤ 56.82
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-chloro-2-fluorophenyl)carbamoylamino]phenyl]pyrrole-2-carboxylate?
The IUPAC name of methyl 1-[4-[bis(2-methylpropyl)amino]-3-[(4-chloro-2-fluorophenyl)carbamoylamino]phenyl]pyrrole-2-carboxylate (CID 150012358) is methyl 1-[4-[bis(2-methylpropyl)amino]-3-[(4-chloro-2-fluorophenyl)carbamoylamino]phenyl]pyrrole-2-carboxylate.
What is the SMILES notation for methyl 1-[4-[bis(2-methylpropyl)amino]-3-[(4-chloro-2-fluorophenyl)carbamoylamino]phenyl]pyrrole-2-carboxylate?
The canonical SMILES for methyl 1-[4-[bis(2-methylpropyl)amino]-3-[(4-chloro-2-fluorophenyl)carbamoylamino]phenyl]pyrrole-2-carboxylate is COC(=O)c1cccn1-c1ccc(N(CC(C)C)CC(C)C)c(NC(=O)Nc2ccc(Cl)cc2F)c1.
What is the InChIKey of methyl 1-[4-[bis(2-methylpropyl)amino]-3-[(4-chloro-2-fluorophenyl)carbamoylamino]phenyl]pyrrole-2-carboxylate?
The InChIKey is DDNVYJGEDFOQFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32ClFN4O3/c1-17(2)15-32(16-18(3)4)24-11-9-20(33-12-6-7-25(33)26(34)36-5)14-23(24)31-27(35)30-22-10-8-19(28)13-21(22)29/h6-14,17-18H,15-16H2,1-5H3,(H2,30,31,35).
What are the key properties of methyl 1-[4-[bis(2-methylpropyl)amino]-3-[(4-chloro-2-fluorophenyl)carbamoylamino]phenyl]pyrrole-2-carboxylate?
methyl 1-[4-[bis(2-methylpropyl)amino]-3-[(4-chloro-2-fluorophenyl)carbamoylamino]phenyl]pyrrole-2-carboxylate has a molecular weight of 515.03 g/mol, XLogP of 6.82, 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-chloro-2-fluorophenyl)carbamoylamino]phenyl]pyrrole-2-carboxylate is sourced from PubChem (CID 150012358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).