N-[(2S)-1-[6-(3-chloro-4-fluorophenyl)-5-methoxy-2-pyridinyl]-3-hydroxy-1-oxopropan-2-yl]-4-(2-hydroxyethoxy)-3-methoxybenzamide

C25H24ClFN2O7 — CID 90062239

IUPACN-[(2S)-1-[6-(3-chloro-4-fluorophenyl)-5-methoxy-2-pyridinyl]-3-hydroxy-1-oxopropan-2-yl]-4-(2-hydroxyethoxy)-3-methoxybenzamide
SMILESCOc1cc(C(=O)N[C@@H](CO)C(=O)c2ccc(OC)c(-c3ccc(F)c(Cl)c3)n2)ccc1OCCO
InChIInChI=1S/C25H24ClFN2O7/c1-34-21-8-6-18(28-23(21)14-3-5-17(27)16(26)11-14)24(32)19(13-31)29-25(33)15-4-7-20(36-10-9-30)22(12-15)35-2/h3-8,11-12,19,30-31H,9-10,13H2,1-2H3,(H,29,33)/t19-/m0/s1
InChIKeyUYLNYGCYJVMAAE-IBGZPJMESA-N
MW518.93 g/mol
LogP2.90
Rot. Bonds11

About N-[(2S)-1-[6-(3-chloro-4-fluorophenyl)-5-methoxy-2-pyridinyl]-3-hydroxy-1-oxopropan-2-yl]-4-(2-hydroxyethoxy)-3-methoxybenzamide

N-[(2S)-1-[6-(3-chloro-4-fluorophenyl)-5-methoxy-2-pyridinyl]-3-hydroxy-1-oxopropan-2-yl]-4-(2-hydroxyethoxy)-3-methoxybenzamide (PubChem CID 90062239) has the molecular formula C25H24ClFN2O7 and a molecular weight of 518.93 g/mol. Its IUPAC name is N-[(2S)-1-[6-(3-chloro-4-fluorophenyl)-5-methoxy-2-pyridinyl]-3-hydroxy-1-oxopropan-2-yl]-4-(2-hydroxyethoxy)-3-methoxybenzamide.

Molecular Properties

Compound NameN-[(2S)-1-[6-(3-chloro-4-fluorophenyl)-5-methoxy-2-pyridinyl]-3-hydroxy-1-oxopropan-2-yl]-4-(2-hydroxyethoxy)-3-methoxybenzamide
PubChem CID90062239
Molecular FormulaC25H24ClFN2O7
Molecular Weight518.93 g/mol
Exact Mass518.13
IUPAC NameN-[(2S)-1-[6-(3-chloro-4-fluorophenyl)-5-methoxy-2-pyridinyl]-3-hydroxy-1-oxopropan-2-yl]-4-(2-hydroxyethoxy)-3-methoxybenzamide
SMILESCOc1cc(C(=O)N[C@@H](CO)C(=O)c2ccc(OC)c(-c3ccc(F)c(Cl)c3)n2)ccc1OCCO
InChIInChI=1S/C25H24ClFN2O7/c1-34-21-8-6-18(28-23(21)14-3-5-17(27)16(26)11-14)24(32)19(13-31)29-25(33)15-4-7-20(36-10-9-30)22(12-15)35-2/h3-8,11-12,19,30-31H,9-10,13H2,1-2H3,(H,29,33)/t19-/m0/s1
InChIKeyUYLNYGCYJVMAAE-IBGZPJMESA-N
XLogP2.90
TPSA127.21 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.93
LogP ≤ 52.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

N-[2-[6-(3-chloro-4-fluorophenyl)-5-methoxy-2-pyridinyl]-2-oxoethyl]-4-(2,2-difluoroethoxy)-3-methoxybenzamide
CID 90062071
1-[6-(3-chloro-4-fluorophenyl)-5-methoxy-2-pyridinyl]-4-[4-(2-hydroxyethoxy)phenyl]butane-1,4-dione
CID 146835922
(2S)-1-[6-(4-fluoro-3-methylphenyl)-5-methoxy-2-pyridinyl]-4-[4-(2-hydroxyethoxy)-3-methoxyphenyl]-2-methylbutane-1,4-dione
CID 167569129
N-[2-[6-(3-chloro-4-fluorophenyl)-5-methoxy-2-pyridinyl]-2,3-dihydroxypropyl]-4-(3-hydroxypropoxy)-3-methoxybenzamide
CID 123645246
(2S)-1-[6-(4-fluoro-3-methylphenyl)-5-methoxy-2-pyridinyl]-4-[4-(2-hydroxyethoxy)-3-methoxyphenyl]-2-(hydroxymethyl)butane-1,4-dione
CID 167561694
N-[2-[6-[4-fluoro-3-(fluoromethyl)phenyl]-5-methoxy-2-pyridinyl]-2-oxoethyl]-4-(2-hydroxyethoxy)-3-methoxybenzamide
CID 90061507
(2S)-1-[6-[4-fluoro-3-(trifluoromethyl)phenyl]-5-methoxy-2-pyridinyl]-4-[4-(2-hydroxyethoxy)-3-methoxyphenyl]-2-methylbutane-1,4-dione
CID 158123366
N-[2-[6-[4-chloro-3-(trifluoromethyl)phenyl]-5-methoxy-2-pyridinyl]-2-oxoethyl]-4-(2-hydroxyethoxy)-3-methoxybenzamide
CID 90062220
2-bromo-1-[6-(3-chloro-4-fluorophenyl)-5-methoxy-2-pyridinyl]ethanone
CID 90061824
1-[7-(3-chloro-4-fluorophenyl)-3,3-dimethyl-2H-furo[2,3-c]pyridin-5-yl]-4-[4-(2-hydroxyethoxy)-3-methoxyphenyl]butane-1,4-dione
CID 159935094
1-[6-(4-chloro-3-methylphenyl)-5-methoxy-2-pyridinyl]-4-[4-(2-hydroxyethoxy)-3-methoxyphenyl]butane-1,4-dione
CID 167596972
N-[2-[6-(2,4-difluorophenyl)-5-methoxy-2-pyridinyl]-2-oxoethyl]-4-(2-hydroxyethoxy)-3-methoxybenzamide
CID 90061780

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[6-(3-chloro-4-fluorophenyl)-5-methoxy-2-pyridinyl]-3-hydroxy-1-oxopropan-2-yl]-4-(2-hydroxyethoxy)-3-methoxybenzamide?
The IUPAC name of N-[(2S)-1-[6-(3-chloro-4-fluorophenyl)-5-methoxy-2-pyridinyl]-3-hydroxy-1-oxopropan-2-yl]-4-(2-hydroxyethoxy)-3-methoxybenzamide (CID 90062239) is N-[(2S)-1-[6-(3-chloro-4-fluorophenyl)-5-methoxy-2-pyridinyl]-3-hydroxy-1-oxopropan-2-yl]-4-(2-hydroxyethoxy)-3-methoxybenzamide.
What is the SMILES notation for N-[(2S)-1-[6-(3-chloro-4-fluorophenyl)-5-methoxy-2-pyridinyl]-3-hydroxy-1-oxopropan-2-yl]-4-(2-hydroxyethoxy)-3-methoxybenzamide?
The canonical SMILES for N-[(2S)-1-[6-(3-chloro-4-fluorophenyl)-5-methoxy-2-pyridinyl]-3-hydroxy-1-oxopropan-2-yl]-4-(2-hydroxyethoxy)-3-methoxybenzamide is COc1cc(C(=O)N[C@@H](CO)C(=O)c2ccc(OC)c(-c3ccc(F)c(Cl)c3)n2)ccc1OCCO.
What is the InChIKey of N-[(2S)-1-[6-(3-chloro-4-fluorophenyl)-5-methoxy-2-pyridinyl]-3-hydroxy-1-oxopropan-2-yl]-4-(2-hydroxyethoxy)-3-methoxybenzamide?
The InChIKey is UYLNYGCYJVMAAE-IBGZPJMESA-N. The full InChI is InChI=1S/C25H24ClFN2O7/c1-34-21-8-6-18(28-23(21)14-3-5-17(27)16(26)11-14)24(32)19(13-31)29-25(33)15-4-7-20(36-10-9-30)22(12-15)35-2/h3-8,11-12,19,30-31H,9-10,13H2,1-2H3,(H,29,33)/t19-/m0/s1.
What are the key properties of N-[(2S)-1-[6-(3-chloro-4-fluorophenyl)-5-methoxy-2-pyridinyl]-3-hydroxy-1-oxopropan-2-yl]-4-(2-hydroxyethoxy)-3-methoxybenzamide?
N-[(2S)-1-[6-(3-chloro-4-fluorophenyl)-5-methoxy-2-pyridinyl]-3-hydroxy-1-oxopropan-2-yl]-4-(2-hydroxyethoxy)-3-methoxybenzamide has a molecular weight of 518.93 g/mol, XLogP of 2.90, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-[6-(3-chloro-4-fluorophenyl)-5-methoxy-2-pyridinyl]-3-hydroxy-1-oxopropan-2-yl]-4-(2-hydroxyethoxy)-3-methoxybenzamide is sourced from PubChem (CID 90062239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).