4-[4-(1-amino-2-hydroxyethyl)-6-(4-fluorophenyl)-2-pyridinyl]-1-(4-cyclopropyloxy-3-methoxyphenyl)-4-hydroxypentan-1-one

C28H31FN2O5 — CID 160928675

IUPAC4-[4-(1-amino-2-hydroxyethyl)-6-(4-fluorophenyl)-2-pyridinyl]-1-(4-cyclopropyloxy-3-methoxyphenyl)-4-hydroxypentan-1-one
SMILESCOc1cc(C(=O)CCC(C)(O)c2cc(C(N)CO)cc(-c3ccc(F)cc3)n2)ccc1OC1CC1
InChIInChI=1S/C28H31FN2O5/c1-28(34,12-11-24(33)18-5-10-25(26(14-18)35-2)36-21-8-9-21)27-15-19(22(30)16-32)13-23(31-27)17-3-6-20(29)7-4-17/h3-7,10,13-15,21-22,32,34H,8-9,11-12,16,30H2,1-2H3
InChIKeyKLNBWYJMBMKGPQ-UHFFFAOYSA-N
MW494.56 g/mol
LogP4.30
Rot. Bonds11

About 4-[4-(1-amino-2-hydroxyethyl)-6-(4-fluorophenyl)-2-pyridinyl]-1-(4-cyclopropyloxy-3-methoxyphenyl)-4-hydroxypentan-1-one

4-[4-(1-amino-2-hydroxyethyl)-6-(4-fluorophenyl)-2-pyridinyl]-1-(4-cyclopropyloxy-3-methoxyphenyl)-4-hydroxypentan-1-one (PubChem CID 160928675) has the molecular formula C28H31FN2O5 and a molecular weight of 494.56 g/mol. Its IUPAC name is 4-[4-(1-amino-2-hydroxyethyl)-6-(4-fluorophenyl)-2-pyridinyl]-1-(4-cyclopropyloxy-3-methoxyphenyl)-4-hydroxypentan-1-one.

Molecular Properties

Compound Name4-[4-(1-amino-2-hydroxyethyl)-6-(4-fluorophenyl)-2-pyridinyl]-1-(4-cyclopropyloxy-3-methoxyphenyl)-4-hydroxypentan-1-one
PubChem CID160928675
Molecular FormulaC28H31FN2O5
Molecular Weight494.56 g/mol
Exact Mass494.22
IUPAC Name4-[4-(1-amino-2-hydroxyethyl)-6-(4-fluorophenyl)-2-pyridinyl]-1-(4-cyclopropyloxy-3-methoxyphenyl)-4-hydroxypentan-1-one
SMILESCOc1cc(C(=O)CCC(C)(O)c2cc(C(N)CO)cc(-c3ccc(F)cc3)n2)ccc1OC1CC1
InChIInChI=1S/C28H31FN2O5/c1-28(34,12-11-24(33)18-5-10-25(26(14-18)35-2)36-21-8-9-21)27-15-19(22(30)16-32)13-23(31-27)17-3-6-20(29)7-4-17/h3-7,10,13-15,21-22,32,34H,8-9,11-12,16,30H2,1-2H3
InChIKeyKLNBWYJMBMKGPQ-UHFFFAOYSA-N
XLogP4.30
TPSA114.90 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.56
LogP ≤ 54.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 4-[4-(1-amino-2-hydroxyethyl)-6-(4-fluorophenyl)-2-pyridinyl]-1-(4-cyclopropyloxy-3-methoxyphenyl)-4-hydroxypentan-1-one with MolForge

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Related Compounds

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-(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
4-[4-(aminomethyl)-6-(3-chloro-4-fluorophenyl)-2-pyridinyl]-1-(4-cyclopropyloxy-3-methoxyphenyl)-4-hydroxypentan-1-one
CID 146758647
tert-butyl N-[2-[2-[5-[4-cyclopropyloxy-3-(2-hydroxyethoxy)phenyl]-2-hydroxy-5-oxopentan-2-yl]-6-(4-fluorophenyl)-4-pyridinyl]propan-2-yl]carbamate
CID 157096513
4-[4-(2-aminopropan-2-yl)-6-(4-fluorophenyl)-2-pyridinyl]-4-hydroxy-1-[4-(2-hydroxyethoxy)-3-methoxyphenyl]pentan-1-one
CID 160789718
4-[4-(2-amino-1-fluoropropan-2-yl)-6-(4-fluorophenyl)-2-pyridinyl]-4-hydroxy-1-[4-(2-hydroxyethoxy)-3-methoxyphenyl]pentan-1-one
CID 152876435
2-amino-2-[2-(3-chloro-4-fluorophenyl)-6-[5-(4-cyclopropyloxy-3-methoxyphenyl)-2-hydroxy-5-oxopentan-2-yl]-4-pyridinyl]acetic acid;tert-butyl N-[2-amino-1-[2-(3-chloro-4-fluorophenyl)-6-[5-(4-cyclopropyloxy-3-methoxyphenyl)-2-hydroxy-5-oxopentan-2-yl]-4-pyridinyl]-2-oxoethyl]carbamate;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 160574030
N-[2-[2-(4-fluorophenyl)-6-[2-hydroxy-5-[4-(2-hydroxyethoxy)-3-methoxyphenyl]-5-oxopentan-2-yl]-4-pyridinyl]propan-2-yl]acetamide
CID 153153634
benzyl 4-[2-(3-chloro-4-fluorophenyl)-6-[5-(4-cyclopropyloxy-3-methoxyphenyl)-2-hydroxy-5-oxopentan-2-yl]-4-pyridinyl]piperidine-1-carboxylate
CID 158163229
(4R)-4-[(3S)-3-amino-7-(4-fluorophenyl)-3-methyl-1,2-dihydropyrrolo[2,3-c]pyridin-5-yl]-1-[3-cyclopropyloxy-4-(2-hydroxyethoxy)phenyl]-4-hydroxypentan-1-one
CID 160667566
N'-[2-[2-[5-(4-cyclopropyloxy-3-methoxyphenyl)-1,1,1-trifluoro-2-hydroxy-5-oxopentan-2-yl]-6-(4-fluoro-3-methylphenyl)-4-pyridinyl]propan-2-yl]ethanimidamide
CID 159264625

Frequently Asked Questions

What is the IUPAC name of 4-[4-(1-amino-2-hydroxyethyl)-6-(4-fluorophenyl)-2-pyridinyl]-1-(4-cyclopropyloxy-3-methoxyphenyl)-4-hydroxypentan-1-one?
The IUPAC name of 4-[4-(1-amino-2-hydroxyethyl)-6-(4-fluorophenyl)-2-pyridinyl]-1-(4-cyclopropyloxy-3-methoxyphenyl)-4-hydroxypentan-1-one (CID 160928675) is 4-[4-(1-amino-2-hydroxyethyl)-6-(4-fluorophenyl)-2-pyridinyl]-1-(4-cyclopropyloxy-3-methoxyphenyl)-4-hydroxypentan-1-one.
What is the SMILES notation for 4-[4-(1-amino-2-hydroxyethyl)-6-(4-fluorophenyl)-2-pyridinyl]-1-(4-cyclopropyloxy-3-methoxyphenyl)-4-hydroxypentan-1-one?
The canonical SMILES for 4-[4-(1-amino-2-hydroxyethyl)-6-(4-fluorophenyl)-2-pyridinyl]-1-(4-cyclopropyloxy-3-methoxyphenyl)-4-hydroxypentan-1-one is COc1cc(C(=O)CCC(C)(O)c2cc(C(N)CO)cc(-c3ccc(F)cc3)n2)ccc1OC1CC1.
What is the InChIKey of 4-[4-(1-amino-2-hydroxyethyl)-6-(4-fluorophenyl)-2-pyridinyl]-1-(4-cyclopropyloxy-3-methoxyphenyl)-4-hydroxypentan-1-one?
The InChIKey is KLNBWYJMBMKGPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31FN2O5/c1-28(34,12-11-24(33)18-5-10-25(26(14-18)35-2)36-21-8-9-21)27-15-19(22(30)16-32)13-23(31-27)17-3-6-20(29)7-4-17/h3-7,10,13-15,21-22,32,34H,8-9,11-12,16,30H2,1-2H3.
What are the key properties of 4-[4-(1-amino-2-hydroxyethyl)-6-(4-fluorophenyl)-2-pyridinyl]-1-(4-cyclopropyloxy-3-methoxyphenyl)-4-hydroxypentan-1-one?
4-[4-(1-amino-2-hydroxyethyl)-6-(4-fluorophenyl)-2-pyridinyl]-1-(4-cyclopropyloxy-3-methoxyphenyl)-4-hydroxypentan-1-one has a molecular weight of 494.56 g/mol, XLogP of 4.30, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(1-amino-2-hydroxyethyl)-6-(4-fluorophenyl)-2-pyridinyl]-1-(4-cyclopropyloxy-3-methoxyphenyl)-4-hydroxypentan-1-one is sourced from PubChem (CID 160928675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).