N-[2-cyclohexa-2,4-dien-1-yl-2-[6-(2,3-dichlorophenyl)-5-fluoro-4-(2-hydroxypropan-2-yl)-2-pyridinyl]ethyl]-7-(difluoromethyl)-5-methoxy-7-azoniabicyclo[4.2.0]octa-1(6),2,4,7-tetraene-3-carboxamide

C32H29Cl2F3N3O3+ — CID 169264759

IUPACN-[2-cyclohexa-2,4-dien-1-yl-2-[6-(2,3-dichlorophenyl)-5-fluoro-4-(2-hydroxypropan-2-yl)-2-pyridinyl]ethyl]-7-(difluoromethyl)-5-methoxy-7-azoniabicyclo[4.2.0]octa-1(6),2,4,7-tetraene-3-carboxamide
SMILESCOc1cc(C(=O)NCC(c2cc(C(C)(C)O)c(F)c(-c3cccc(Cl)c3Cl)n2)C2C=CC=CC2)cc2c1[N+](C(F)F)=C2
InChIInChI=1S/C32H28Cl2F3N3O3/c1-32(2,42)22-14-24(39-28(27(22)35)20-10-7-11-23(33)26(20)34)21(17-8-5-4-6-9-17)15-38-30(41)18-12-19-16-40(31(36)37)29(19)25(13-18)43-3/h4-8,10-14,16-17,21,31,42H,9,15H2,1-3H3/p+1
InChIKeyBIOIIVUGVODMFS-UHFFFAOYSA-O
MW631.50 g/mol
LogP7.38
Rot. Bonds9

About N-[2-cyclohexa-2,4-dien-1-yl-2-[6-(2,3-dichlorophenyl)-5-fluoro-4-(2-hydroxypropan-2-yl)-2-pyridinyl]ethyl]-7-(difluoromethyl)-5-methoxy-7-azoniabicyclo[4.2.0]octa-1(6),2,4,7-tetraene-3-carboxamide

N-[2-cyclohexa-2,4-dien-1-yl-2-[6-(2,3-dichlorophenyl)-5-fluoro-4-(2-hydroxypropan-2-yl)-2-pyridinyl]ethyl]-7-(difluoromethyl)-5-methoxy-7-azoniabicyclo[4.2.0]octa-1(6),2,4,7-tetraene-3-carboxamide (PubChem CID 169264759) has the molecular formula C32H29Cl2F3N3O3+ and a molecular weight of 631.50 g/mol. Its IUPAC name is N-[2-cyclohexa-2,4-dien-1-yl-2-[6-(2,3-dichlorophenyl)-5-fluoro-4-(2-hydroxypropan-2-yl)-2-pyridinyl]ethyl]-7-(difluoromethyl)-5-methoxy-7-azoniabicyclo[4.2.0]octa-1(6),2,4,7-tetraene-3-carboxamide.

Molecular Properties

Compound NameN-[2-cyclohexa-2,4-dien-1-yl-2-[6-(2,3-dichlorophenyl)-5-fluoro-4-(2-hydroxypropan-2-yl)-2-pyridinyl]ethyl]-7-(difluoromethyl)-5-methoxy-7-azoniabicyclo[4.2.0]octa-1(6),2,4,7-tetraene-3-carboxamide
PubChem CID169264759
Molecular FormulaC32H29Cl2F3N3O3+
Molecular Weight631.50 g/mol
Exact Mass630.15
IUPAC NameN-[2-cyclohexa-2,4-dien-1-yl-2-[6-(2,3-dichlorophenyl)-5-fluoro-4-(2-hydroxypropan-2-yl)-2-pyridinyl]ethyl]-7-(difluoromethyl)-5-methoxy-7-azoniabicyclo[4.2.0]octa-1(6),2,4,7-tetraene-3-carboxamide
SMILESCOc1cc(C(=O)NCC(c2cc(C(C)(C)O)c(F)c(-c3cccc(Cl)c3Cl)n2)C2C=CC=CC2)cc2c1[N+](C(F)F)=C2
InChIInChI=1S/C32H28Cl2F3N3O3/c1-32(2,42)22-14-24(39-28(27(22)35)20-10-7-11-23(33)26(20)34)21(17-8-5-4-6-9-17)15-38-30(41)18-12-19-16-40(31(36)37)29(19)25(13-18)43-3/h4-8,10-14,16-17,21,31,42H,9,15H2,1-3H3/p+1
InChIKeyBIOIIVUGVODMFS-UHFFFAOYSA-O
XLogP7.38
TPSA74.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500631.50
LogP ≤ 57.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze N-[2-cyclohexa-2,4-dien-1-yl-2-[6-(2,3-dichlorophenyl)-5-fluoro-4-(2-hydroxypropan-2-yl)-2-pyridinyl]ethyl]-7-(difluoromethyl)-5-methoxy-7-azoniabicyclo[4.2.0]octa-1(6),2,4,7-tetraene-3-carboxamide with MolForge

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Related Compounds

4-[(2,3-dichlorophenyl)methyl-methylsulfonylamino]-3-methoxy-N-[[6-(trifluoromethyl)pyridin-3-yl]methyl]benzamide
CID 69181159
5-[[[4-[2-(2,3-Dichlorophenyl)ethyl-sulfinatoamino]-3-methoxybenzoyl]amino]methyl]-2-(trifluoromethyl)pyridine
CID 69181161
N-[2-[6-(3-chloro-4-fluorophenyl)-5-methoxy-2-pyridinyl]-2-hydroxyethyl]-3-methoxy-4-(2-oxopyrrolidin-1-yl)benzamide
CID 90062279
N-[2-[6-(3-chloro-4-fluorophenyl)-5-methoxy-2-pyridinyl]-2-hydroxypropyl]-3-methoxy-4-(2-oxopyrrolidin-1-yl)benzamide
CID 117924334
4-acetamido-N-[2-[4-(2-aminopropan-2-yl)-6-(3-chloro-4-fluorophenyl)pyridin-2-yl]-3,3,3-trifluoro-2-hydroxypropyl]-3-methoxybenzamide
CID 117924848
N-[2-[6-(3-chloro-4-fluorophenyl)-4-[2-(methylamino)propan-2-yl]pyridin-2-yl]-3,3,3-trifluoro-2-hydroxypropyl]-8-methoxyquinoline-6-carboxamide
CID 117936717
N-[2-[4-(2-aminopropan-2-yl)-6-(3-chloro-4-fluorophenyl)pyridin-2-yl]-3,3,3-trifluoro-2-hydroxypropyl]-8-methoxyquinoline-6-carboxamide
CID 117936721
N-[2-[4-(2-aminopropan-2-yl)-6-(3-chloro-4-fluorophenyl)pyridin-2-yl]-3,3,3-trifluoro-2-hydroxypropyl]-4-(methanesulfonamido)-3-methoxybenzamide
CID 117936800
N-[2-[6-(3-chloro-4-fluorophenyl)-5-methoxypyridin-2-yl]-3,3,3-trifluoro-2-hydroxypropyl]-8-methoxyquinoline-6-carboxamide
CID 117936992
N-[2-[6-(3-chloro-4-fluorophenyl)-5-methoxy-4-methyl-2-pyridinyl]-2-cyclopropyl-2-hydroxyethyl]-8-methoxyquinoline-6-carboxamide
CID 123141151
N-[2-[6-(3-chloro-4-fluorophenyl)-4-propan-2-ylpyridin-2-yl]-3,3,3-trifluoro-2-hydroxypropyl]-8-methoxyquinoline-6-carboxamide
CID 123399766
N-[2-[6-(3-chloro-4-fluorophenyl)-5-methoxy-2-pyridinyl]-2-hydroxypropyl]-4-(2-hydroxypyrrolidin-1-yl)-3-methoxybenzamide
CID 123471921

Frequently Asked Questions

What is the IUPAC name of N-[2-cyclohexa-2,4-dien-1-yl-2-[6-(2,3-dichlorophenyl)-5-fluoro-4-(2-hydroxypropan-2-yl)-2-pyridinyl]ethyl]-7-(difluoromethyl)-5-methoxy-7-azoniabicyclo[4.2.0]octa-1(6),2,4,7-tetraene-3-carboxamide?
The IUPAC name of N-[2-cyclohexa-2,4-dien-1-yl-2-[6-(2,3-dichlorophenyl)-5-fluoro-4-(2-hydroxypropan-2-yl)-2-pyridinyl]ethyl]-7-(difluoromethyl)-5-methoxy-7-azoniabicyclo[4.2.0]octa-1(6),2,4,7-tetraene-3-carboxamide (CID 169264759) is N-[2-cyclohexa-2,4-dien-1-yl-2-[6-(2,3-dichlorophenyl)-5-fluoro-4-(2-hydroxypropan-2-yl)-2-pyridinyl]ethyl]-7-(difluoromethyl)-5-methoxy-7-azoniabicyclo[4.2.0]octa-1(6),2,4,7-tetraene-3-carboxamide.
What is the SMILES notation for N-[2-cyclohexa-2,4-dien-1-yl-2-[6-(2,3-dichlorophenyl)-5-fluoro-4-(2-hydroxypropan-2-yl)-2-pyridinyl]ethyl]-7-(difluoromethyl)-5-methoxy-7-azoniabicyclo[4.2.0]octa-1(6),2,4,7-tetraene-3-carboxamide?
The canonical SMILES for N-[2-cyclohexa-2,4-dien-1-yl-2-[6-(2,3-dichlorophenyl)-5-fluoro-4-(2-hydroxypropan-2-yl)-2-pyridinyl]ethyl]-7-(difluoromethyl)-5-methoxy-7-azoniabicyclo[4.2.0]octa-1(6),2,4,7-tetraene-3-carboxamide is COc1cc(C(=O)NCC(c2cc(C(C)(C)O)c(F)c(-c3cccc(Cl)c3Cl)n2)C2C=CC=CC2)cc2c1[N+](C(F)F)=C2.
What is the InChIKey of N-[2-cyclohexa-2,4-dien-1-yl-2-[6-(2,3-dichlorophenyl)-5-fluoro-4-(2-hydroxypropan-2-yl)-2-pyridinyl]ethyl]-7-(difluoromethyl)-5-methoxy-7-azoniabicyclo[4.2.0]octa-1(6),2,4,7-tetraene-3-carboxamide?
The InChIKey is BIOIIVUGVODMFS-UHFFFAOYSA-O. The full InChI is InChI=1S/C32H28Cl2F3N3O3/c1-32(2,42)22-14-24(39-28(27(22)35)20-10-7-11-23(33)26(20)34)21(17-8-5-4-6-9-17)15-38-30(41)18-12-19-16-40(31(36)37)29(19)25(13-18)43-3/h4-8,10-14,16-17,21,31,42H,9,15H2,1-3H3/p+1.
What are the key properties of N-[2-cyclohexa-2,4-dien-1-yl-2-[6-(2,3-dichlorophenyl)-5-fluoro-4-(2-hydroxypropan-2-yl)-2-pyridinyl]ethyl]-7-(difluoromethyl)-5-methoxy-7-azoniabicyclo[4.2.0]octa-1(6),2,4,7-tetraene-3-carboxamide?
N-[2-cyclohexa-2,4-dien-1-yl-2-[6-(2,3-dichlorophenyl)-5-fluoro-4-(2-hydroxypropan-2-yl)-2-pyridinyl]ethyl]-7-(difluoromethyl)-5-methoxy-7-azoniabicyclo[4.2.0]octa-1(6),2,4,7-tetraene-3-carboxamide has a molecular weight of 631.50 g/mol, XLogP of 7.38, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-cyclohexa-2,4-dien-1-yl-2-[6-(2,3-dichlorophenyl)-5-fluoro-4-(2-hydroxypropan-2-yl)-2-pyridinyl]ethyl]-7-(difluoromethyl)-5-methoxy-7-azoniabicyclo[4.2.0]octa-1(6),2,4,7-tetraene-3-carboxamide is sourced from PubChem (CID 169264759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).