4-cyclopropyl-4-[6-(4-fluoro-3-methylphenyl)-5-methoxy-2-pyridinyl]-4-hydroxy-1-[3-methoxy-4-[(2-methyl-1,2,4-triazol-3-yl)methoxy]phenyl]butan-1-one

C31H33FN4O5 — CID 158021268

IUPAC4-cyclopropyl-4-[6-(4-fluoro-3-methylphenyl)-5-methoxy-2-pyridinyl]-4-hydroxy-1-[3-methoxy-4-[(2-methyl-1,2,4-triazol-3-yl)methoxy]phenyl]butan-1-one
SMILESCOc1cc(C(=O)CCC(O)(c2ccc(OC)c(-c3ccc(F)c(C)c3)n2)C2CC2)ccc1OCc1ncnn1C
InChIInChI=1S/C31H33FN4O5/c1-19-15-21(5-9-23(19)32)30-26(39-3)11-12-28(35-30)31(38,22-7-8-22)14-13-24(37)20-6-10-25(27(16-20)40-4)41-17-29-33-18-34-36(29)2/h5-6,9-12,15-16,18,22,38H,7-8,13-14,17H2,1-4H3
InChIKeyKMMVIUPLROHKFL-UHFFFAOYSA-N
MW560.63 g/mol
LogP5.18
Rot. Bonds12

About 4-cyclopropyl-4-[6-(4-fluoro-3-methylphenyl)-5-methoxy-2-pyridinyl]-4-hydroxy-1-[3-methoxy-4-[(2-methyl-1,2,4-triazol-3-yl)methoxy]phenyl]butan-1-one

4-cyclopropyl-4-[6-(4-fluoro-3-methylphenyl)-5-methoxy-2-pyridinyl]-4-hydroxy-1-[3-methoxy-4-[(2-methyl-1,2,4-triazol-3-yl)methoxy]phenyl]butan-1-one (PubChem CID 158021268) has the molecular formula C31H33FN4O5 and a molecular weight of 560.63 g/mol. Its IUPAC name is 4-cyclopropyl-4-[6-(4-fluoro-3-methylphenyl)-5-methoxy-2-pyridinyl]-4-hydroxy-1-[3-methoxy-4-[(2-methyl-1,2,4-triazol-3-yl)methoxy]phenyl]butan-1-one.

Molecular Properties

Compound Name4-cyclopropyl-4-[6-(4-fluoro-3-methylphenyl)-5-methoxy-2-pyridinyl]-4-hydroxy-1-[3-methoxy-4-[(2-methyl-1,2,4-triazol-3-yl)methoxy]phenyl]butan-1-one
PubChem CID158021268
Molecular FormulaC31H33FN4O5
Molecular Weight560.63 g/mol
Exact Mass560.24
IUPAC Name4-cyclopropyl-4-[6-(4-fluoro-3-methylphenyl)-5-methoxy-2-pyridinyl]-4-hydroxy-1-[3-methoxy-4-[(2-methyl-1,2,4-triazol-3-yl)methoxy]phenyl]butan-1-one
SMILESCOc1cc(C(=O)CCC(O)(c2ccc(OC)c(-c3ccc(F)c(C)c3)n2)C2CC2)ccc1OCc1ncnn1C
InChIInChI=1S/C31H33FN4O5/c1-19-15-21(5-9-23(19)32)30-26(39-3)11-12-28(35-30)31(38,22-7-8-22)14-13-24(37)20-6-10-25(27(16-20)40-4)41-17-29-33-18-34-36(29)2/h5-6,9-12,15-16,18,22,38H,7-8,13-14,17H2,1-4H3
InChIKeyKMMVIUPLROHKFL-UHFFFAOYSA-N
XLogP5.18
TPSA108.59 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.63
LogP ≤ 55.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 4-cyclopropyl-4-[6-(4-fluoro-3-methylphenyl)-5-methoxy-2-pyridinyl]-4-hydroxy-1-[3-methoxy-4-[(2-methyl-1,2,4-triazol-3-yl)methoxy]phenyl]butan-1-one with MolForge

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Launch Full Analysis

Related Compounds

N-[2-[6-(3-chloro-4-fluorophenyl)-5-methoxy-2-pyridinyl]-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]-4-(2-hydroxyethoxy)-3-methoxybenzamide
CID 117936608
N-[2-[6-(3-chloro-4-fluorophenyl)-5-methoxy-2-pyridinyl]-2-cyclopropylethyl]-3-methoxy-4-[(2-methyl-1,2,4-triazol-3-yl)methoxy]benzamide
CID 117936993
N-[2-[6-(3-chloro-4-fluorophenyl)-5-methoxy-2-pyridinyl]-2-cyclopropyl-2-hydroxyethyl]-3-methoxy-4-(1H-1,2,4-triazol-5-ylmethoxy)benzamide
CID 117937002
N-[2-[6-(3-chloro-4-fluorophenyl)-5-methoxy-2-pyridinyl]-2-cyclopropylpropyl]-3-methoxy-4-[(2-methyl-1,2,4-triazol-3-yl)methoxy]benzamide
CID 134323136
N-[2-[6-(3-chloro-4-fluorophenyl)-5-methoxy-2-pyridinyl]-2-cyclopropyl-2-hydroxyethyl]-3-methoxy-4-[(2-methyl-1,2,4-triazol-3-yl)methoxy]benzamide
CID 134323603
4-[6-(3-Chloro-4-fluorophenyl)-5-methoxy-2-pyridinyl]-4-hydroxy-1-[4-(2-hydroxyethoxy)-3-methoxyphenyl]-5-(1,2,4-triazol-1-yl)pentan-1-one
CID 147267438
4-[6-(3-chloro-4-fluorophenyl)-5-methoxy-2-pyridinyl]-4-cyclopropyl-4-hydroxy-1-[3-methoxy-4-(1H-1,2,4-triazol-5-ylmethoxy)phenyl]butan-1-one
CID 147283184
(4R)-4-cyclopropyl-1-(4-cyclopropyloxy-3-methoxyphenyl)-4-[(3R)-7-(4-fluorophenyl)-3-methyl-3-(1,2,4-triazol-4-yl)-2H-furo[2,3-c]pyridin-5-yl]-4-hydroxybutan-1-one
CID 164956351
(4R)-4-cyclopropyl-1-(4-cyclopropyloxy-3-methoxyphenyl)-4-[(3R)-7-(4-fluorophenyl)-3-imidazol-1-yl-3-methyl-2H-furo[2,3-c]pyridin-5-yl]-4-hydroxybutan-1-one
CID 165010725
(4S)-1-(4-cyclopropyloxy-3-methoxyphenyl)-4-[(3R)-7-(4-fluorophenyl)-3-methyl-3-(1,2,4-triazol-4-yl)-2H-furo[2,3-c]pyridin-5-yl]-4-hydroxypentan-1-one
CID 165024002
(4S)-1-(4-cyclopropyloxy-3-methoxyphenyl)-5,5,5-trifluoro-4-[(3R)-7-(4-fluorophenyl)-3-methyl-3-(1,2,4-triazol-4-yl)-2H-furo[2,3-c]pyridin-5-yl]-4-hydroxypentan-1-one
CID 165071406
4-cyclopropyloxy-N-[2-[(3R)-7-(4-fluorophenyl)-3-methyl-3-(1,2,4-triazol-4-yl)-2H-furo[2,3-c]pyridin-5-yl]-2-hydroxypropyl]-3-methoxybenzamide
CID 167023662

Frequently Asked Questions

What is the IUPAC name of 4-cyclopropyl-4-[6-(4-fluoro-3-methylphenyl)-5-methoxy-2-pyridinyl]-4-hydroxy-1-[3-methoxy-4-[(2-methyl-1,2,4-triazol-3-yl)methoxy]phenyl]butan-1-one?
The IUPAC name of 4-cyclopropyl-4-[6-(4-fluoro-3-methylphenyl)-5-methoxy-2-pyridinyl]-4-hydroxy-1-[3-methoxy-4-[(2-methyl-1,2,4-triazol-3-yl)methoxy]phenyl]butan-1-one (CID 158021268) is 4-cyclopropyl-4-[6-(4-fluoro-3-methylphenyl)-5-methoxy-2-pyridinyl]-4-hydroxy-1-[3-methoxy-4-[(2-methyl-1,2,4-triazol-3-yl)methoxy]phenyl]butan-1-one.
What is the SMILES notation for 4-cyclopropyl-4-[6-(4-fluoro-3-methylphenyl)-5-methoxy-2-pyridinyl]-4-hydroxy-1-[3-methoxy-4-[(2-methyl-1,2,4-triazol-3-yl)methoxy]phenyl]butan-1-one?
The canonical SMILES for 4-cyclopropyl-4-[6-(4-fluoro-3-methylphenyl)-5-methoxy-2-pyridinyl]-4-hydroxy-1-[3-methoxy-4-[(2-methyl-1,2,4-triazol-3-yl)methoxy]phenyl]butan-1-one is COc1cc(C(=O)CCC(O)(c2ccc(OC)c(-c3ccc(F)c(C)c3)n2)C2CC2)ccc1OCc1ncnn1C.
What is the InChIKey of 4-cyclopropyl-4-[6-(4-fluoro-3-methylphenyl)-5-methoxy-2-pyridinyl]-4-hydroxy-1-[3-methoxy-4-[(2-methyl-1,2,4-triazol-3-yl)methoxy]phenyl]butan-1-one?
The InChIKey is KMMVIUPLROHKFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33FN4O5/c1-19-15-21(5-9-23(19)32)30-26(39-3)11-12-28(35-30)31(38,22-7-8-22)14-13-24(37)20-6-10-25(27(16-20)40-4)41-17-29-33-18-34-36(29)2/h5-6,9-12,15-16,18,22,38H,7-8,13-14,17H2,1-4H3.
What are the key properties of 4-cyclopropyl-4-[6-(4-fluoro-3-methylphenyl)-5-methoxy-2-pyridinyl]-4-hydroxy-1-[3-methoxy-4-[(2-methyl-1,2,4-triazol-3-yl)methoxy]phenyl]butan-1-one?
4-cyclopropyl-4-[6-(4-fluoro-3-methylphenyl)-5-methoxy-2-pyridinyl]-4-hydroxy-1-[3-methoxy-4-[(2-methyl-1,2,4-triazol-3-yl)methoxy]phenyl]butan-1-one has a molecular weight of 560.63 g/mol, XLogP of 5.18, 12 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyclopropyl-4-[6-(4-fluoro-3-methylphenyl)-5-methoxy-2-pyridinyl]-4-hydroxy-1-[3-methoxy-4-[(2-methyl-1,2,4-triazol-3-yl)methoxy]phenyl]butan-1-one is sourced from PubChem (CID 158021268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).