4-amino-N-[2-cyclohexa-2,4-dien-1-yl-2-[6-(2,3-dichloro-4-fluorophenyl)-4-(2-hydroxypropan-2-yl)-2-pyridinyl]ethyl]-3-(cyclopropyliminomethyl)-5-methoxybenzamide

C34H35Cl2FN4O3 — CID 169265081

IUPAC4-amino-N-[2-cyclohexa-2,4-dien-1-yl-2-[6-(2,3-dichloro-4-fluorophenyl)-4-(2-hydroxypropan-2-yl)-2-pyridinyl]ethyl]-3-(cyclopropyliminomethyl)-5-methoxybenzamide
SMILESCOc1cc(C(=O)NCC(c2cc(C(C)(C)O)cc(-c3ccc(F)c(Cl)c3Cl)n2)C2C=CC=CC2)cc(/C=N/C2CC2)c1N
InChIInChI=1S/C34H35Cl2FN4O3/c1-34(2,43)22-15-27(24-11-12-26(37)31(36)30(24)35)41-28(16-22)25(19-7-5-4-6-8-19)18-40-33(42)20-13-21(17-39-23-9-10-23)32(38)29(14-20)44-3/h4-7,11-17,19,23,25,43H,8-10,18,38H2,1-3H3,(H,40,42)/b39-17+
InChIKeyHAPXAUXMCKAUKC-HZTVMEOHSA-N
MW637.58 g/mol
LogP7.24
Rot. Bonds10

About 4-amino-N-[2-cyclohexa-2,4-dien-1-yl-2-[6-(2,3-dichloro-4-fluorophenyl)-4-(2-hydroxypropan-2-yl)-2-pyridinyl]ethyl]-3-(cyclopropyliminomethyl)-5-methoxybenzamide

4-amino-N-[2-cyclohexa-2,4-dien-1-yl-2-[6-(2,3-dichloro-4-fluorophenyl)-4-(2-hydroxypropan-2-yl)-2-pyridinyl]ethyl]-3-(cyclopropyliminomethyl)-5-methoxybenzamide (PubChem CID 169265081) has the molecular formula C34H35Cl2FN4O3 and a molecular weight of 637.58 g/mol. Its IUPAC name is 4-amino-N-[2-cyclohexa-2,4-dien-1-yl-2-[6-(2,3-dichloro-4-fluorophenyl)-4-(2-hydroxypropan-2-yl)-2-pyridinyl]ethyl]-3-(cyclopropyliminomethyl)-5-methoxybenzamide.

Molecular Properties

Compound Name4-amino-N-[2-cyclohexa-2,4-dien-1-yl-2-[6-(2,3-dichloro-4-fluorophenyl)-4-(2-hydroxypropan-2-yl)-2-pyridinyl]ethyl]-3-(cyclopropyliminomethyl)-5-methoxybenzamide
PubChem CID169265081
Molecular FormulaC34H35Cl2FN4O3
Molecular Weight637.58 g/mol
Exact Mass636.21
IUPAC Name4-amino-N-[2-cyclohexa-2,4-dien-1-yl-2-[6-(2,3-dichloro-4-fluorophenyl)-4-(2-hydroxypropan-2-yl)-2-pyridinyl]ethyl]-3-(cyclopropyliminomethyl)-5-methoxybenzamide
SMILESCOc1cc(C(=O)NCC(c2cc(C(C)(C)O)cc(-c3ccc(F)c(Cl)c3Cl)n2)C2C=CC=CC2)cc(/C=N/C2CC2)c1N
InChIInChI=1S/C34H35Cl2FN4O3/c1-34(2,43)22-15-27(24-11-12-26(37)31(36)30(24)35)41-28(16-22)25(19-7-5-4-6-8-19)18-40-33(42)20-13-21(17-39-23-9-10-23)32(38)29(14-20)44-3/h4-7,11-17,19,23,25,43H,8-10,18,38H2,1-3H3,(H,40,42)/b39-17+
InChIKeyHAPXAUXMCKAUKC-HZTVMEOHSA-N
XLogP7.24
TPSA109.83 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500637.58
LogP ≤ 57.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

5-[[[4-[2-(2,3-Dichlorophenyl)ethyl-sulfinatoamino]-3-methoxybenzoyl]amino]methyl]-2-(trifluoromethyl)pyridine
CID 69181161
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)-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
4-acetamido-N-[(2S)-2-[4-(2-aminopropan-2-yl)-6-(3-chloro-4-fluorophenyl)pyridin-2-yl]-3,3,3-trifluoro-2-hydroxypropyl]-3-methoxybenzamide
CID 144796341
4-amino-N-[(2R)-2-[7-(3-chloro-4-fluorophenyl)-3-(trifluoromethyl)-2,3-dihydrofuro[2,3-c]pyridin-5-yl]-2-cyclopropylethyl]-3-(cyclopropyliminomethyl)-5-methoxybenzamide
CID 156809968
4-amino-3-[(Z)-2-aminoprop-1-enyl]-N-[2-cyclopropyl-2-[6-(4-fluorophenyl)-4-(2-hydroxypropan-2-yl)-2-pyridinyl]ethyl]-5-methoxybenzamide
CID 156896019
4-amino-3-[(Z)-2-amino-2-cyclopropylethenyl]-N-[2-cyclopropyl-2-[3,5-difluoro-6-(4-fluorophenyl)-4-(2-hydroxypropan-2-yl)-2-pyridinyl]ethyl]-5-methoxybenzamide
CID 156896027
N-[2-[5-chloro-6-(4-fluorophenyl)-4-(2-hydroxypropan-2-yl)-2-pyridinyl]-2-cyclopropylethyl]-8-methoxy-3-(trifluoromethyl)quinoline-6-carboxamide
CID 156896158
4-amino-3-[(Z)-2-aminoprop-1-enyl]-N-[2-cyclopropyl-2-[6-(4-fluorophenyl)-4-(2-hydroxypropan-2-yl)-2-pyridinyl]-2-hydroxyethyl]-5-methoxybenzamide
CID 156896166
4-amino-N-[(2S)-2-[(3R)-3-amino-7-(2-chloro-3-fluorophenyl)-3-methyl-2H-furo[2,3-c]pyridin-5-yl]-2-cyclopropyl-2-hydroxyethyl]-3-(cyclopropyliminomethyl)-5-methoxybenzamide
CID 164910558
4-amino-3-(cyclopropyliminomethyl)-N-[4-hydroxy-2-[5-methoxy-4-propan-2-yl-6-(3,4,5-trifluorophenyl)-2-pyridinyl]butyl]-5-methoxybenzamide
CID 164910561

Frequently Asked Questions

What is the IUPAC name of 4-amino-N-[2-cyclohexa-2,4-dien-1-yl-2-[6-(2,3-dichloro-4-fluorophenyl)-4-(2-hydroxypropan-2-yl)-2-pyridinyl]ethyl]-3-(cyclopropyliminomethyl)-5-methoxybenzamide?
The IUPAC name of 4-amino-N-[2-cyclohexa-2,4-dien-1-yl-2-[6-(2,3-dichloro-4-fluorophenyl)-4-(2-hydroxypropan-2-yl)-2-pyridinyl]ethyl]-3-(cyclopropyliminomethyl)-5-methoxybenzamide (CID 169265081) is 4-amino-N-[2-cyclohexa-2,4-dien-1-yl-2-[6-(2,3-dichloro-4-fluorophenyl)-4-(2-hydroxypropan-2-yl)-2-pyridinyl]ethyl]-3-(cyclopropyliminomethyl)-5-methoxybenzamide.
What is the SMILES notation for 4-amino-N-[2-cyclohexa-2,4-dien-1-yl-2-[6-(2,3-dichloro-4-fluorophenyl)-4-(2-hydroxypropan-2-yl)-2-pyridinyl]ethyl]-3-(cyclopropyliminomethyl)-5-methoxybenzamide?
The canonical SMILES for 4-amino-N-[2-cyclohexa-2,4-dien-1-yl-2-[6-(2,3-dichloro-4-fluorophenyl)-4-(2-hydroxypropan-2-yl)-2-pyridinyl]ethyl]-3-(cyclopropyliminomethyl)-5-methoxybenzamide is COc1cc(C(=O)NCC(c2cc(C(C)(C)O)cc(-c3ccc(F)c(Cl)c3Cl)n2)C2C=CC=CC2)cc(/C=N/C2CC2)c1N.
What is the InChIKey of 4-amino-N-[2-cyclohexa-2,4-dien-1-yl-2-[6-(2,3-dichloro-4-fluorophenyl)-4-(2-hydroxypropan-2-yl)-2-pyridinyl]ethyl]-3-(cyclopropyliminomethyl)-5-methoxybenzamide?
The InChIKey is HAPXAUXMCKAUKC-HZTVMEOHSA-N. The full InChI is InChI=1S/C34H35Cl2FN4O3/c1-34(2,43)22-15-27(24-11-12-26(37)31(36)30(24)35)41-28(16-22)25(19-7-5-4-6-8-19)18-40-33(42)20-13-21(17-39-23-9-10-23)32(38)29(14-20)44-3/h4-7,11-17,19,23,25,43H,8-10,18,38H2,1-3H3,(H,40,42)/b39-17+.
What are the key properties of 4-amino-N-[2-cyclohexa-2,4-dien-1-yl-2-[6-(2,3-dichloro-4-fluorophenyl)-4-(2-hydroxypropan-2-yl)-2-pyridinyl]ethyl]-3-(cyclopropyliminomethyl)-5-methoxybenzamide?
4-amino-N-[2-cyclohexa-2,4-dien-1-yl-2-[6-(2,3-dichloro-4-fluorophenyl)-4-(2-hydroxypropan-2-yl)-2-pyridinyl]ethyl]-3-(cyclopropyliminomethyl)-5-methoxybenzamide has a molecular weight of 637.58 g/mol, XLogP of 7.24, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-N-[2-cyclohexa-2,4-dien-1-yl-2-[6-(2,3-dichloro-4-fluorophenyl)-4-(2-hydroxypropan-2-yl)-2-pyridinyl]ethyl]-3-(cyclopropyliminomethyl)-5-methoxybenzamide is sourced from PubChem (CID 169265081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).