4-[1-(2-chlorophenyl)-5-(4-methoxyphenyl)-2-methylpyrrole-3-carbonyl]-N-(2,4-difluorophenyl)piperazine-1-carboxamide

C30H27ClF2N4O3 — CID 3891459

IUPAC4-[1-(2-chlorophenyl)-5-(4-methoxyphenyl)-2-methylpyrrole-3-carbonyl]-N-(2,4-difluorophenyl)piperazine-1-carboxamide
SMILESCOc1ccc(-c2cc(C(=O)N3CCN(C(=O)Nc4ccc(F)cc4F)CC3)c(C)n2-c2ccccc2Cl)cc1
InChIInChI=1S/C30H27ClF2N4O3/c1-19-23(18-28(20-7-10-22(40-2)11-8-20)37(19)27-6-4-3-5-24(27)31)29(38)35-13-15-36(16-14-35)30(39)34-26-12-9-21(32)17-25(26)33/h3-12,17-18H,13-16H2,1-2H3,(H,34,39)
InChIKeyLABPEBAQNKMHST-UHFFFAOYSA-N
MW565.02 g/mol
LogP6.38
Rot. Bonds5

About 4-[1-(2-chlorophenyl)-5-(4-methoxyphenyl)-2-methylpyrrole-3-carbonyl]-N-(2,4-difluorophenyl)piperazine-1-carboxamide

4-[1-(2-chlorophenyl)-5-(4-methoxyphenyl)-2-methylpyrrole-3-carbonyl]-N-(2,4-difluorophenyl)piperazine-1-carboxamide (PubChem CID 3891459) has the molecular formula C30H27ClF2N4O3 and a molecular weight of 565.02 g/mol. Its IUPAC name is 4-[1-(2-chlorophenyl)-5-(4-methoxyphenyl)-2-methylpyrrole-3-carbonyl]-N-(2,4-difluorophenyl)piperazine-1-carboxamide.

Molecular Properties

Compound Name4-[1-(2-chlorophenyl)-5-(4-methoxyphenyl)-2-methylpyrrole-3-carbonyl]-N-(2,4-difluorophenyl)piperazine-1-carboxamide
PubChem CID3891459
Molecular FormulaC30H27ClF2N4O3
Molecular Weight565.02 g/mol
Exact Mass564.17
IUPAC Name4-[1-(2-chlorophenyl)-5-(4-methoxyphenyl)-2-methylpyrrole-3-carbonyl]-N-(2,4-difluorophenyl)piperazine-1-carboxamide
SMILESCOc1ccc(-c2cc(C(=O)N3CCN(C(=O)Nc4ccc(F)cc4F)CC3)c(C)n2-c2ccccc2Cl)cc1
InChIInChI=1S/C30H27ClF2N4O3/c1-19-23(18-28(20-7-10-22(40-2)11-8-20)37(19)27-6-4-3-5-24(27)31)29(38)35-13-15-36(16-14-35)30(39)34-26-12-9-21(32)17-25(26)33/h3-12,17-18H,13-16H2,1-2H3,(H,34,39)
InChIKeyLABPEBAQNKMHST-UHFFFAOYSA-N
XLogP6.38
TPSA66.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500565.02
LogP ≤ 56.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_B(29)', 'substructure': 'N/A'}

Analyze 4-[1-(2-chlorophenyl)-5-(4-methoxyphenyl)-2-methylpyrrole-3-carbonyl]-N-(2,4-difluorophenyl)piperazine-1-carboxamide with MolForge

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

Launch Full Analysis

Related Compounds

4-[1-(2-chlorophenyl)-5-(4-methoxyphenyl)-2-methylpyrrole-3-carbonyl]-N-(4-methoxyphenyl)piperazine-1-carboxamide
CID 3918874
4-[1-(2,4-difluorophenyl)-5-(4-methoxyphenyl)-2-methylpyrrole-3-carbonyl]-N-(2-ethoxyphenyl)piperazine-1-carboxamide
CID 3886209
[1-(2-chlorophenyl)-5-(4-methoxyphenyl)-2-methylpyrrol-3-yl]-pyrrolidin-1-ylmethanone
CID 7231060
N-(3,5-dimethoxyphenyl)-4-[1-(2-fluorophenyl)-5-(4-methoxyphenyl)-2-methylpyrrole-3-carbonyl]piperazine-1-carboxamide
CID 3987229
N-(3,4-difluorophenyl)-4-[1-(2,4-difluorophenyl)-5-(4-methoxyphenyl)-2-methylpyrrole-3-carbonyl]piperazine-1-carboxamide
CID 3303047
[1-(2,4-difluorophenyl)-5-(4-methoxyphenyl)-2-methylpyrrol-3-yl]-piperidin-1-ylmethanone
CID 42785550
N-(2,4-dichlorophenyl)-4-[1-(2-fluorophenyl)-5-(3-methoxyphenyl)-2-methylpyrrole-3-carbonyl]piperazine-1-carboxamide
CID 5129909
[4-[1-(2,4-difluorophenyl)-5-(4-methoxyphenyl)-2-methylpyrrole-3-carbonyl]piperazin-1-yl]-(4-phenylphenyl)methanone
CID 42666461
(3-chlorophenyl)-[4-[1-(2-chlorophenyl)-5-(4-methoxyphenyl)-2-methylpyrrole-3-carbonyl]piperazin-1-yl]methanone
CID 42666443
[1-(2-chlorophenyl)-5-(4-methoxyphenyl)-2-methylpyrrol-3-yl]-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]methanone
CID 91569601
1-[4-[1-(2,4-difluorophenyl)-5-(4-methoxyphenyl)-2-methylpyrrole-3-carbonyl]piperazin-1-yl]-3-phenylpropan-1-one
CID 42666460
4-[5-(4-chlorophenyl)-1-(3-fluorophenyl)-2-methylpyrrole-3-carbonyl]-N-(2-fluorophenyl)piperazine-1-carboxamide
CID 3873522

Frequently Asked Questions

What is the IUPAC name of 4-[1-(2-chlorophenyl)-5-(4-methoxyphenyl)-2-methylpyrrole-3-carbonyl]-N-(2,4-difluorophenyl)piperazine-1-carboxamide?
The IUPAC name of 4-[1-(2-chlorophenyl)-5-(4-methoxyphenyl)-2-methylpyrrole-3-carbonyl]-N-(2,4-difluorophenyl)piperazine-1-carboxamide (CID 3891459) is 4-[1-(2-chlorophenyl)-5-(4-methoxyphenyl)-2-methylpyrrole-3-carbonyl]-N-(2,4-difluorophenyl)piperazine-1-carboxamide.
What is the SMILES notation for 4-[1-(2-chlorophenyl)-5-(4-methoxyphenyl)-2-methylpyrrole-3-carbonyl]-N-(2,4-difluorophenyl)piperazine-1-carboxamide?
The canonical SMILES for 4-[1-(2-chlorophenyl)-5-(4-methoxyphenyl)-2-methylpyrrole-3-carbonyl]-N-(2,4-difluorophenyl)piperazine-1-carboxamide is COc1ccc(-c2cc(C(=O)N3CCN(C(=O)Nc4ccc(F)cc4F)CC3)c(C)n2-c2ccccc2Cl)cc1.
What is the InChIKey of 4-[1-(2-chlorophenyl)-5-(4-methoxyphenyl)-2-methylpyrrole-3-carbonyl]-N-(2,4-difluorophenyl)piperazine-1-carboxamide?
The InChIKey is LABPEBAQNKMHST-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27ClF2N4O3/c1-19-23(18-28(20-7-10-22(40-2)11-8-20)37(19)27-6-4-3-5-24(27)31)29(38)35-13-15-36(16-14-35)30(39)34-26-12-9-21(32)17-25(26)33/h3-12,17-18H,13-16H2,1-2H3,(H,34,39).
What are the key properties of 4-[1-(2-chlorophenyl)-5-(4-methoxyphenyl)-2-methylpyrrole-3-carbonyl]-N-(2,4-difluorophenyl)piperazine-1-carboxamide?
4-[1-(2-chlorophenyl)-5-(4-methoxyphenyl)-2-methylpyrrole-3-carbonyl]-N-(2,4-difluorophenyl)piperazine-1-carboxamide has a molecular weight of 565.02 g/mol, XLogP of 6.38, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(2-chlorophenyl)-5-(4-methoxyphenyl)-2-methylpyrrole-3-carbonyl]-N-(2,4-difluorophenyl)piperazine-1-carboxamide is sourced from PubChem (CID 3891459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).