4-amino-N-[(2R)-2-[6-(5-chloro-2,4-difluorophenyl)-5-fluoro-2-pyridinyl]-2-cyclopropylethyl]-3-(cyclopropyliminomethyl)-5-methoxybenzamide

C28H26ClF3N4O2 — CID 169264624

IUPAC4-amino-N-[(2R)-2-[6-(5-chloro-2,4-difluorophenyl)-5-fluoro-2-pyridinyl]-2-cyclopropylethyl]-3-(cyclopropyliminomethyl)-5-methoxybenzamide
SMILESCOc1cc(C(=O)NC[C@H](c2ccc(F)c(-c3cc(Cl)c(F)cc3F)n2)C2CC2)cc(/C=N/C2CC2)c1N
InChIInChI=1S/C28H26ClF3N4O2/c1-38-25-9-15(8-16(26(25)33)12-34-17-4-5-17)28(37)35-13-19(14-2-3-14)24-7-6-21(30)27(36-24)18-10-20(29)23(32)11-22(18)31/h6-12,14,17,19H,2-5,13,33H2,1H3,(H,35,37)/b34-12+/t19-/m0/s1
InChIKeyWERAWGSKZLYWEB-WNRLCGNTSA-N
MW542.99 g/mol
LogP5.91
Rot. Bonds9

About 4-amino-N-[(2R)-2-[6-(5-chloro-2,4-difluorophenyl)-5-fluoro-2-pyridinyl]-2-cyclopropylethyl]-3-(cyclopropyliminomethyl)-5-methoxybenzamide

4-amino-N-[(2R)-2-[6-(5-chloro-2,4-difluorophenyl)-5-fluoro-2-pyridinyl]-2-cyclopropylethyl]-3-(cyclopropyliminomethyl)-5-methoxybenzamide (PubChem CID 169264624) has the molecular formula C28H26ClF3N4O2 and a molecular weight of 542.99 g/mol. Its IUPAC name is 4-amino-N-[(2R)-2-[6-(5-chloro-2,4-difluorophenyl)-5-fluoro-2-pyridinyl]-2-cyclopropylethyl]-3-(cyclopropyliminomethyl)-5-methoxybenzamide.

Molecular Properties

Compound Name4-amino-N-[(2R)-2-[6-(5-chloro-2,4-difluorophenyl)-5-fluoro-2-pyridinyl]-2-cyclopropylethyl]-3-(cyclopropyliminomethyl)-5-methoxybenzamide
PubChem CID169264624
Molecular FormulaC28H26ClF3N4O2
Molecular Weight542.99 g/mol
Exact Mass542.17
IUPAC Name4-amino-N-[(2R)-2-[6-(5-chloro-2,4-difluorophenyl)-5-fluoro-2-pyridinyl]-2-cyclopropylethyl]-3-(cyclopropyliminomethyl)-5-methoxybenzamide
SMILESCOc1cc(C(=O)NC[C@H](c2ccc(F)c(-c3cc(Cl)c(F)cc3F)n2)C2CC2)cc(/C=N/C2CC2)c1N
InChIInChI=1S/C28H26ClF3N4O2/c1-38-25-9-15(8-16(26(25)33)12-34-17-4-5-17)28(37)35-13-19(14-2-3-14)24-7-6-21(30)27(36-24)18-10-20(29)23(32)11-22(18)31/h6-12,14,17,19H,2-5,13,33H2,1H3,(H,35,37)/b34-12+/t19-/m0/s1
InChIKeyWERAWGSKZLYWEB-WNRLCGNTSA-N
XLogP5.91
TPSA89.60 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.99
LogP ≤ 55.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

3-[6-chloro-4-[4-(trifluoromethoxy)anilino]pyridin-2-yl]-N-ethylbenzamide
CID 57941064
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-oxoethyl]-3-methoxy-4-(2-oxopyrrolidin-1-yl)benzamide
CID 73331542
N-[2-[6-(3-chloro-4-fluorophenyl)-5-methoxy-2-pyridinyl]-2-oxoethyl]-4-(diethylamino)benzamide
CID 90061774
N-[2-[6-(3-chloro-4-fluorophenyl)-5-methoxy-2-pyridinyl]-2-oxoethyl]-4-fluoro-3-methoxybenzamide
CID 90062065
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-[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-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-cyclopropylethyl]-4-(2-hydroxyethyl)-3-methoxybenzamide
CID 123874998

Frequently Asked Questions

What is the IUPAC name of 4-amino-N-[(2R)-2-[6-(5-chloro-2,4-difluorophenyl)-5-fluoro-2-pyridinyl]-2-cyclopropylethyl]-3-(cyclopropyliminomethyl)-5-methoxybenzamide?
The IUPAC name of 4-amino-N-[(2R)-2-[6-(5-chloro-2,4-difluorophenyl)-5-fluoro-2-pyridinyl]-2-cyclopropylethyl]-3-(cyclopropyliminomethyl)-5-methoxybenzamide (CID 169264624) is 4-amino-N-[(2R)-2-[6-(5-chloro-2,4-difluorophenyl)-5-fluoro-2-pyridinyl]-2-cyclopropylethyl]-3-(cyclopropyliminomethyl)-5-methoxybenzamide.
What is the SMILES notation for 4-amino-N-[(2R)-2-[6-(5-chloro-2,4-difluorophenyl)-5-fluoro-2-pyridinyl]-2-cyclopropylethyl]-3-(cyclopropyliminomethyl)-5-methoxybenzamide?
The canonical SMILES for 4-amino-N-[(2R)-2-[6-(5-chloro-2,4-difluorophenyl)-5-fluoro-2-pyridinyl]-2-cyclopropylethyl]-3-(cyclopropyliminomethyl)-5-methoxybenzamide is COc1cc(C(=O)NC[C@H](c2ccc(F)c(-c3cc(Cl)c(F)cc3F)n2)C2CC2)cc(/C=N/C2CC2)c1N.
What is the InChIKey of 4-amino-N-[(2R)-2-[6-(5-chloro-2,4-difluorophenyl)-5-fluoro-2-pyridinyl]-2-cyclopropylethyl]-3-(cyclopropyliminomethyl)-5-methoxybenzamide?
The InChIKey is WERAWGSKZLYWEB-WNRLCGNTSA-N. The full InChI is InChI=1S/C28H26ClF3N4O2/c1-38-25-9-15(8-16(26(25)33)12-34-17-4-5-17)28(37)35-13-19(14-2-3-14)24-7-6-21(30)27(36-24)18-10-20(29)23(32)11-22(18)31/h6-12,14,17,19H,2-5,13,33H2,1H3,(H,35,37)/b34-12+/t19-/m0/s1.
What are the key properties of 4-amino-N-[(2R)-2-[6-(5-chloro-2,4-difluorophenyl)-5-fluoro-2-pyridinyl]-2-cyclopropylethyl]-3-(cyclopropyliminomethyl)-5-methoxybenzamide?
4-amino-N-[(2R)-2-[6-(5-chloro-2,4-difluorophenyl)-5-fluoro-2-pyridinyl]-2-cyclopropylethyl]-3-(cyclopropyliminomethyl)-5-methoxybenzamide has a molecular weight of 542.99 g/mol, XLogP of 5.91, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-N-[(2R)-2-[6-(5-chloro-2,4-difluorophenyl)-5-fluoro-2-pyridinyl]-2-cyclopropylethyl]-3-(cyclopropyliminomethyl)-5-methoxybenzamide is sourced from PubChem (CID 169264624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).