2-[5-[(4-fluorocyclohexa-1,5-dien-1-yl)-[4-(1-methoxyethyl)-3,5-dimethyl-1H-pyrrol-2-yl]methyl]-1H-pyrrol-3-yl]-1-[5-[(4-fluorophenyl)-(5-methyl-1H-pyrrol-2-yl)methyl]-2,4-dimethyl-1H-pyrrol-3-yl]ethanone

C40H44F2N4O2 — CID 163416674

IUPAC2-[5-[(4-fluorocyclohexa-1,5-dien-1-yl)-[4-(1-methoxyethyl)-3,5-dimethyl-1H-pyrrol-2-yl]methyl]-1H-pyrrol-3-yl]-1-[5-[(4-fluorophenyl)-(5-methyl-1H-pyrrol-2-yl)methyl]-2,4-dimethyl-1H-pyrrol-3-yl]ethanone
SMILESCOC(C)c1c(C)[nH]c(C(C2=CCC(F)C=C2)c2cc(CC(=O)c3c(C)[nH]c(C(c4ccc(F)cc4)c4ccc(C)[nH]4)c3C)c[nH]2)c1C
InChIInChI=1S/C40H44F2N4O2/c1-21-8-17-32(44-21)37(28-9-13-30(41)14-10-28)40-23(3)36(25(5)46-40)34(47)19-27-18-33(43-20-27)38(29-11-15-31(42)16-12-29)39-22(2)35(24(4)45-39)26(6)48-7/h8-15,17-18,20,26,31,37-38,43-46H,16,19H2,1-7H3
InChIKeyAEZQYXGKOBWPHZ-UHFFFAOYSA-N
MW650.81 g/mol
LogP9.35
Rot. Bonds11

About 2-[5-[(4-fluorocyclohexa-1,5-dien-1-yl)-[4-(1-methoxyethyl)-3,5-dimethyl-1H-pyrrol-2-yl]methyl]-1H-pyrrol-3-yl]-1-[5-[(4-fluorophenyl)-(5-methyl-1H-pyrrol-2-yl)methyl]-2,4-dimethyl-1H-pyrrol-3-yl]ethanone

2-[5-[(4-fluorocyclohexa-1,5-dien-1-yl)-[4-(1-methoxyethyl)-3,5-dimethyl-1H-pyrrol-2-yl]methyl]-1H-pyrrol-3-yl]-1-[5-[(4-fluorophenyl)-(5-methyl-1H-pyrrol-2-yl)methyl]-2,4-dimethyl-1H-pyrrol-3-yl]ethanone (PubChem CID 163416674) has the molecular formula C40H44F2N4O2 and a molecular weight of 650.81 g/mol. Its IUPAC name is 2-[5-[(4-fluorocyclohexa-1,5-dien-1-yl)-[4-(1-methoxyethyl)-3,5-dimethyl-1H-pyrrol-2-yl]methyl]-1H-pyrrol-3-yl]-1-[5-[(4-fluorophenyl)-(5-methyl-1H-pyrrol-2-yl)methyl]-2,4-dimethyl-1H-pyrrol-3-yl]ethanone.

Molecular Properties

Compound Name2-[5-[(4-fluorocyclohexa-1,5-dien-1-yl)-[4-(1-methoxyethyl)-3,5-dimethyl-1H-pyrrol-2-yl]methyl]-1H-pyrrol-3-yl]-1-[5-[(4-fluorophenyl)-(5-methyl-1H-pyrrol-2-yl)methyl]-2,4-dimethyl-1H-pyrrol-3-yl]ethanone
PubChem CID163416674
Molecular FormulaC40H44F2N4O2
Molecular Weight650.81 g/mol
Exact Mass650.34
IUPAC Name2-[5-[(4-fluorocyclohexa-1,5-dien-1-yl)-[4-(1-methoxyethyl)-3,5-dimethyl-1H-pyrrol-2-yl]methyl]-1H-pyrrol-3-yl]-1-[5-[(4-fluorophenyl)-(5-methyl-1H-pyrrol-2-yl)methyl]-2,4-dimethyl-1H-pyrrol-3-yl]ethanone
SMILESCOC(C)c1c(C)[nH]c(C(C2=CCC(F)C=C2)c2cc(CC(=O)c3c(C)[nH]c(C(c4ccc(F)cc4)c4ccc(C)[nH]4)c3C)c[nH]2)c1C
InChIInChI=1S/C40H44F2N4O2/c1-21-8-17-32(44-21)37(28-9-13-30(41)14-10-28)40-23(3)36(25(5)46-40)34(47)19-27-18-33(43-20-27)38(29-11-15-31(42)16-12-29)39-22(2)35(24(4)45-39)26(6)48-7/h8-15,17-18,20,26,31,37-38,43-46H,16,19H2,1-7H3
InChIKeyAEZQYXGKOBWPHZ-UHFFFAOYSA-N
XLogP9.35
TPSA89.46 Ų
H-Bond Donors4
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500650.81
LogP ≤ 59.35
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 102

Analyze 2-[5-[(4-fluorocyclohexa-1,5-dien-1-yl)-[4-(1-methoxyethyl)-3,5-dimethyl-1H-pyrrol-2-yl]methyl]-1H-pyrrol-3-yl]-1-[5-[(4-fluorophenyl)-(5-methyl-1H-pyrrol-2-yl)methyl]-2,4-dimethyl-1H-pyrrol-3-yl]ethanone 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

methyl (17S,18S)-7-ethyl-20-(2-methoxy-2-oxoethyl)-18-(3-methoxy-3-oxopropyl)-3,8,13,17-tetramethyl-12-[(E)-2-pyridin-4-ylethenyl]-17,18,22,23-tetrahydroporphyrin-2-carboxylate
CID 118727841
ethyl 5-(3,4-difluorophenyl)-2-piperidin-4-yl-4-pyridin-4-yl-1H-pyrrole-3-carboxylate
CID 19065054
2-[5-[(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-(4-fluorophenyl)methyl]-1H-pyrrol-3-yl]-1-[5-[[5-[2-[3-acetyl-5-[(4-ethyl-3,5-dimethyl-1H-pyrrol-2-yl)-(4-fluorophenyl)methyl]-4-methyl-1H-pyrrol-2-yl]ethyl]-1H-pyrrol-2-yl]-(4-fluorophenyl)methyl]-2,4-dimethyl-1H-pyrrol-3-yl]ethanone
CID 123712840
2-[5-[(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-(4-fluorophenyl)methyl]-1H-pyrrol-3-yl]-1-[5-[(4-fluorophenyl)-(5-methyl-1H-pyrrol-2-yl)methyl]-2,4-dimethyl-1H-pyrrol-3-yl]ethanone
CID 124023250
ethyl 5-(4-fluorophenyl)-2-methyl-4-pyridin-4-yl-1H-pyrrole-3-carboxylate
CID 139928300
ethyl 2-butyl-5-(4-fluorophenyl)-4-pyridin-4-yl-1H-pyrrole-3-carboxylate
CID 141866041
ethyl 2-[1-(dimethylamino)pentan-3-yl]-5-(4-fluorophenyl)-4-pyridin-4-yl-1H-pyrrole-3-carboxylate
CID 155715294
4-(2-fluorophenyl)-4-methoxy-2,3,5-tris(1H-pyrrol-2-yl)cyclohexa-1,5-diene-1-carboxamide
CID 175859736
methyl 5-[[(5Z)-5-[[3-(2-aminoethyl)-5-[[4-(3-methoxy-3-oxopropyl)-3-methyl-1H-pyrrol-2-yl]methyl]-4-methyl-1H-pyrrol-2-yl]methylidene]-3-ethyl-4-methylpyrrol-2-yl]methyl]-2-(4-methoxy-4-oxobutanoyl)-4-methyl-1H-pyrrole-3-carboxylate
CID 138962843
ethyl 2-[3-ethoxycarbonyl-4-phenyl-5-[(5Z)-5-(1H-pyrrol-2-ylmethylidene)pyrrol-2-yl]-1H-pyrrol-2-yl]-4-phenyl-5-[(5Z)-5-(1H-pyrrol-2-ylmethylidene)pyrrol-2-yl]-1H-pyrrole-3-carboxylate
CID 139126000
ethyl 2-[3-ethoxycarbonyl-4-phenyl-5-(1H-pyrrol-2-yl)-1H-pyrrol-2-yl]-4-phenyl-5-(1H-pyrrol-2-yl)-1H-pyrrole-3-carboxylate
CID 168304853
N-[[(2R,3S)-2-(4-fluorophenyl)oxolan-3-yl]methyl]-2-methyl-1H-pyrrole-3-carboxamide
CID 120425575

Frequently Asked Questions

What is the IUPAC name of 2-[5-[(4-fluorocyclohexa-1,5-dien-1-yl)-[4-(1-methoxyethyl)-3,5-dimethyl-1H-pyrrol-2-yl]methyl]-1H-pyrrol-3-yl]-1-[5-[(4-fluorophenyl)-(5-methyl-1H-pyrrol-2-yl)methyl]-2,4-dimethyl-1H-pyrrol-3-yl]ethanone?
The IUPAC name of 2-[5-[(4-fluorocyclohexa-1,5-dien-1-yl)-[4-(1-methoxyethyl)-3,5-dimethyl-1H-pyrrol-2-yl]methyl]-1H-pyrrol-3-yl]-1-[5-[(4-fluorophenyl)-(5-methyl-1H-pyrrol-2-yl)methyl]-2,4-dimethyl-1H-pyrrol-3-yl]ethanone (CID 163416674) is 2-[5-[(4-fluorocyclohexa-1,5-dien-1-yl)-[4-(1-methoxyethyl)-3,5-dimethyl-1H-pyrrol-2-yl]methyl]-1H-pyrrol-3-yl]-1-[5-[(4-fluorophenyl)-(5-methyl-1H-pyrrol-2-yl)methyl]-2,4-dimethyl-1H-pyrrol-3-yl]ethanone.
What is the SMILES notation for 2-[5-[(4-fluorocyclohexa-1,5-dien-1-yl)-[4-(1-methoxyethyl)-3,5-dimethyl-1H-pyrrol-2-yl]methyl]-1H-pyrrol-3-yl]-1-[5-[(4-fluorophenyl)-(5-methyl-1H-pyrrol-2-yl)methyl]-2,4-dimethyl-1H-pyrrol-3-yl]ethanone?
The canonical SMILES for 2-[5-[(4-fluorocyclohexa-1,5-dien-1-yl)-[4-(1-methoxyethyl)-3,5-dimethyl-1H-pyrrol-2-yl]methyl]-1H-pyrrol-3-yl]-1-[5-[(4-fluorophenyl)-(5-methyl-1H-pyrrol-2-yl)methyl]-2,4-dimethyl-1H-pyrrol-3-yl]ethanone is COC(C)c1c(C)[nH]c(C(C2=CCC(F)C=C2)c2cc(CC(=O)c3c(C)[nH]c(C(c4ccc(F)cc4)c4ccc(C)[nH]4)c3C)c[nH]2)c1C.
What is the InChIKey of 2-[5-[(4-fluorocyclohexa-1,5-dien-1-yl)-[4-(1-methoxyethyl)-3,5-dimethyl-1H-pyrrol-2-yl]methyl]-1H-pyrrol-3-yl]-1-[5-[(4-fluorophenyl)-(5-methyl-1H-pyrrol-2-yl)methyl]-2,4-dimethyl-1H-pyrrol-3-yl]ethanone?
The InChIKey is AEZQYXGKOBWPHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H44F2N4O2/c1-21-8-17-32(44-21)37(28-9-13-30(41)14-10-28)40-23(3)36(25(5)46-40)34(47)19-27-18-33(43-20-27)38(29-11-15-31(42)16-12-29)39-22(2)35(24(4)45-39)26(6)48-7/h8-15,17-18,20,26,31,37-38,43-46H,16,19H2,1-7H3.
What are the key properties of 2-[5-[(4-fluorocyclohexa-1,5-dien-1-yl)-[4-(1-methoxyethyl)-3,5-dimethyl-1H-pyrrol-2-yl]methyl]-1H-pyrrol-3-yl]-1-[5-[(4-fluorophenyl)-(5-methyl-1H-pyrrol-2-yl)methyl]-2,4-dimethyl-1H-pyrrol-3-yl]ethanone?
2-[5-[(4-fluorocyclohexa-1,5-dien-1-yl)-[4-(1-methoxyethyl)-3,5-dimethyl-1H-pyrrol-2-yl]methyl]-1H-pyrrol-3-yl]-1-[5-[(4-fluorophenyl)-(5-methyl-1H-pyrrol-2-yl)methyl]-2,4-dimethyl-1H-pyrrol-3-yl]ethanone has a molecular weight of 650.81 g/mol, XLogP of 9.35, 11 rotatable bonds, 4 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[(4-fluorocyclohexa-1,5-dien-1-yl)-[4-(1-methoxyethyl)-3,5-dimethyl-1H-pyrrol-2-yl]methyl]-1H-pyrrol-3-yl]-1-[5-[(4-fluorophenyl)-(5-methyl-1H-pyrrol-2-yl)methyl]-2,4-dimethyl-1H-pyrrol-3-yl]ethanone is sourced from PubChem (CID 163416674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).