4-[6-(3-chloro-4-fluorophenyl)-4-(hydroxymethyl)-2-pyridinyl]-1-[4-(cyclopropylmethoxy)-3-methoxyphenyl]-4-hydroxypentan-1-one

C28H29ClFNO5 — CID 158246504

IUPAC4-[6-(3-chloro-4-fluorophenyl)-4-(hydroxymethyl)-2-pyridinyl]-1-[4-(cyclopropylmethoxy)-3-methoxyphenyl]-4-hydroxypentan-1-one
SMILESCOc1cc(C(=O)CCC(C)(O)c2cc(CO)cc(-c3ccc(F)c(Cl)c3)n2)ccc1OCC1CC1
InChIInChI=1S/C28H29ClFNO5/c1-28(34,27-12-18(15-32)11-23(31-27)19-5-7-22(30)21(29)13-19)10-9-24(33)20-6-8-25(26(14-20)35-2)36-16-17-3-4-17/h5-8,11-14,17,32,34H,3-4,9-10,15-16H2,1-2H3
InChIKeyKXZHHKUHNNMCTA-UHFFFAOYSA-N
MW513.99 g/mol
LogP5.70
Rot. Bonds11

About 4-[6-(3-chloro-4-fluorophenyl)-4-(hydroxymethyl)-2-pyridinyl]-1-[4-(cyclopropylmethoxy)-3-methoxyphenyl]-4-hydroxypentan-1-one

4-[6-(3-chloro-4-fluorophenyl)-4-(hydroxymethyl)-2-pyridinyl]-1-[4-(cyclopropylmethoxy)-3-methoxyphenyl]-4-hydroxypentan-1-one (PubChem CID 158246504) has the molecular formula C28H29ClFNO5 and a molecular weight of 513.99 g/mol. Its IUPAC name is 4-[6-(3-chloro-4-fluorophenyl)-4-(hydroxymethyl)-2-pyridinyl]-1-[4-(cyclopropylmethoxy)-3-methoxyphenyl]-4-hydroxypentan-1-one.

Molecular Properties

Compound Name4-[6-(3-chloro-4-fluorophenyl)-4-(hydroxymethyl)-2-pyridinyl]-1-[4-(cyclopropylmethoxy)-3-methoxyphenyl]-4-hydroxypentan-1-one
PubChem CID158246504
Molecular FormulaC28H29ClFNO5
Molecular Weight513.99 g/mol
Exact Mass513.17
IUPAC Name4-[6-(3-chloro-4-fluorophenyl)-4-(hydroxymethyl)-2-pyridinyl]-1-[4-(cyclopropylmethoxy)-3-methoxyphenyl]-4-hydroxypentan-1-one
SMILESCOc1cc(C(=O)CCC(C)(O)c2cc(CO)cc(-c3ccc(F)c(Cl)c3)n2)ccc1OCC1CC1
InChIInChI=1S/C28H29ClFNO5/c1-28(34,27-12-18(15-32)11-23(31-27)19-5-7-22(30)21(29)13-19)10-9-24(33)20-6-8-25(26(14-20)35-2)36-16-17-3-4-17/h5-8,11-14,17,32,34H,3-4,9-10,15-16H2,1-2H3
InChIKeyKXZHHKUHNNMCTA-UHFFFAOYSA-N
XLogP5.70
TPSA88.88 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.99
LogP ≤ 55.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

4-[4-(aminomethyl)-6-(3-chloro-4-fluorophenyl)-2-pyridinyl]-1-(4-cyclopropyloxy-3-methoxyphenyl)-4-hydroxypentan-1-one
CID 146758647
4-[4-(2-aminopropan-2-yl)-6-(3-chloro-4-fluorophenyl)-2-pyridinyl]-1-(4-ethoxy-3-methoxyphenyl)-4-hydroxypentan-1-one
CID 162133384
(4R)-4-[4-(2-aminopropan-2-yl)-6-(3-chloro-4-fluorophenyl)-2-pyridinyl]-4-hydroxy-1-[4-(2-hydroxyethoxy)-3-methoxyphenyl]pentan-1-one
CID 161416959
2-(3-chloro-4-fluorophenyl)-6-[5-(4-cyclopropyloxy-3-methoxyphenyl)-2-hydroxy-5-oxopentan-2-yl]pyridine-4-carboxamide
CID 159152793
4-[4-(2-aminopropan-2-yl)-6-(3-chloro-4-fluorophenyl)-2-pyridinyl]-1-(4-cyclopropyloxy-3-methoxyphenyl)-4-hydroxypentan-1-one
CID 160551131
2-[4-[(4R)-4-[4-(2-aminopropan-2-yl)-6-(3-chloro-4-fluorophenyl)-2-pyridinyl]-4-hydroxypentanoyl]-2-methoxyphenoxy]acetamide
CID 159096742
(4R)-4-[4-(2-aminopropan-2-yl)-6-(3-chloro-4-fluorophenyl)-2-pyridinyl]-4-hydroxy-1-[4-[(2R)-2-hydroxypropoxy]-3-methoxyphenyl]pentan-1-one
CID 159834871
tert-butyl N-[2-[2-(3-chloro-4-fluorophenyl)-6-[5-(4-ethoxy-3-methoxyphenyl)-2-hydroxy-5-oxopentan-2-yl]-4-pyridinyl]propan-2-yl]carbamate;tert-butyl N-[2-[2-[5-(4-ethoxy-3-methoxyphenyl)-2-hydroxy-5-oxopentan-2-yl]-6-(4-fluorophenyl)-4-pyridinyl]propan-2-yl]carbamate
CID 161311680
methyl 2-[2-(3-chloro-4-fluorophenyl)-6-[5-(4-cyclopropyloxy-3-methoxyphenyl)-2-hydroxy-5-oxopentan-2-yl]-4-pyridinyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate
CID 158359122
2-[2-(3-chloro-4-fluorophenyl)-6-[2-hydroxy-5-[4-(2-hydroxyethoxy)-3-methoxyphenyl]-5-oxopentan-2-yl]-4-pyridinyl]-2-(phenylmethoxycarbonylamino)propanoic acid
CID 159711477
tert-butyl N-[2-[2-(3-chloro-4-fluorophenyl)-6-[2-hydroxy-5-[4-(2-hydroxypropoxy)-3-methoxyphenyl]-5-oxopentan-2-yl]-4-pyridinyl]propan-2-yl]carbamate
CID 161485029
methyl 2-[2-(3-chloro-4-fluorophenyl)-6-[2-hydroxy-5-[4-(2-hydroxyethoxy)-3-methoxyphenyl]-5-oxopentan-2-yl]-4-pyridinyl]-2-(phenylmethoxycarbonylamino)propanoate
CID 159711478

Frequently Asked Questions

What is the IUPAC name of 4-[6-(3-chloro-4-fluorophenyl)-4-(hydroxymethyl)-2-pyridinyl]-1-[4-(cyclopropylmethoxy)-3-methoxyphenyl]-4-hydroxypentan-1-one?
The IUPAC name of 4-[6-(3-chloro-4-fluorophenyl)-4-(hydroxymethyl)-2-pyridinyl]-1-[4-(cyclopropylmethoxy)-3-methoxyphenyl]-4-hydroxypentan-1-one (CID 158246504) is 4-[6-(3-chloro-4-fluorophenyl)-4-(hydroxymethyl)-2-pyridinyl]-1-[4-(cyclopropylmethoxy)-3-methoxyphenyl]-4-hydroxypentan-1-one.
What is the SMILES notation for 4-[6-(3-chloro-4-fluorophenyl)-4-(hydroxymethyl)-2-pyridinyl]-1-[4-(cyclopropylmethoxy)-3-methoxyphenyl]-4-hydroxypentan-1-one?
The canonical SMILES for 4-[6-(3-chloro-4-fluorophenyl)-4-(hydroxymethyl)-2-pyridinyl]-1-[4-(cyclopropylmethoxy)-3-methoxyphenyl]-4-hydroxypentan-1-one is COc1cc(C(=O)CCC(C)(O)c2cc(CO)cc(-c3ccc(F)c(Cl)c3)n2)ccc1OCC1CC1.
What is the InChIKey of 4-[6-(3-chloro-4-fluorophenyl)-4-(hydroxymethyl)-2-pyridinyl]-1-[4-(cyclopropylmethoxy)-3-methoxyphenyl]-4-hydroxypentan-1-one?
The InChIKey is KXZHHKUHNNMCTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29ClFNO5/c1-28(34,27-12-18(15-32)11-23(31-27)19-5-7-22(30)21(29)13-19)10-9-24(33)20-6-8-25(26(14-20)35-2)36-16-17-3-4-17/h5-8,11-14,17,32,34H,3-4,9-10,15-16H2,1-2H3.
What are the key properties of 4-[6-(3-chloro-4-fluorophenyl)-4-(hydroxymethyl)-2-pyridinyl]-1-[4-(cyclopropylmethoxy)-3-methoxyphenyl]-4-hydroxypentan-1-one?
4-[6-(3-chloro-4-fluorophenyl)-4-(hydroxymethyl)-2-pyridinyl]-1-[4-(cyclopropylmethoxy)-3-methoxyphenyl]-4-hydroxypentan-1-one has a molecular weight of 513.99 g/mol, XLogP of 5.70, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-(3-chloro-4-fluorophenyl)-4-(hydroxymethyl)-2-pyridinyl]-1-[4-(cyclopropylmethoxy)-3-methoxyphenyl]-4-hydroxypentan-1-one is sourced from PubChem (CID 158246504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).