4-[4-(2-aminopropan-2-yl)-6-(3-chloro-4-fluorophenyl)-2-pyridinyl]-1-(4-cyclopropyloxy-3-methoxyphenyl)-4-hydroxypentan-1-one

C58H64Cl2F2N4O8 — CID 160551131

IUPAC4-[4-(2-aminopropan-2-yl)-6-(3-chloro-4-fluorophenyl)-2-pyridinyl]-1-(4-cyclopropyloxy-3-methoxyphenyl)-4-hydroxypentan-1-one
SMILESCOc1cc(C(=O)CCC(C)(O)c2cc(C(C)(C)N)cc(-c3ccc(F)c(Cl)c3)n2)ccc1OC1CC1.COc1cc(C(=O)CCC(C)(O)c2cc(C(C)(C)N)cc(-c3ccc(F)c(Cl)c3)n2)ccc1OC1CC1
InChIInChI=1S/2C29H32ClFN2O4/c2*1-28(2,32)19-15-23(17-5-9-22(31)21(30)13-17)33-27(16-19)29(3,35)12-11-24(34)18-6-10-25(26(14-18)36-4)37-20-7-8-20/h2*5-6,9-10,13-16,20,35H,7-8,11-12,32H2,1-4H3
InChIKeyQYBXGLZRRIBHSK-UHFFFAOYSA-N
MW1054.07 g/mol
LogP12.31
Rot. Bonds20

About 4-[4-(2-aminopropan-2-yl)-6-(3-chloro-4-fluorophenyl)-2-pyridinyl]-1-(4-cyclopropyloxy-3-methoxyphenyl)-4-hydroxypentan-1-one

4-[4-(2-aminopropan-2-yl)-6-(3-chloro-4-fluorophenyl)-2-pyridinyl]-1-(4-cyclopropyloxy-3-methoxyphenyl)-4-hydroxypentan-1-one (PubChem CID 160551131) has the molecular formula C58H64Cl2F2N4O8 and a molecular weight of 1054.07 g/mol. Its IUPAC name is 4-[4-(2-aminopropan-2-yl)-6-(3-chloro-4-fluorophenyl)-2-pyridinyl]-1-(4-cyclopropyloxy-3-methoxyphenyl)-4-hydroxypentan-1-one.

Molecular Properties

Compound Name4-[4-(2-aminopropan-2-yl)-6-(3-chloro-4-fluorophenyl)-2-pyridinyl]-1-(4-cyclopropyloxy-3-methoxyphenyl)-4-hydroxypentan-1-one
PubChem CID160551131
Molecular FormulaC58H64Cl2F2N4O8
Molecular Weight1054.07 g/mol
Exact Mass1052.41
IUPAC Name4-[4-(2-aminopropan-2-yl)-6-(3-chloro-4-fluorophenyl)-2-pyridinyl]-1-(4-cyclopropyloxy-3-methoxyphenyl)-4-hydroxypentan-1-one
SMILESCOc1cc(C(=O)CCC(C)(O)c2cc(C(C)(C)N)cc(-c3ccc(F)c(Cl)c3)n2)ccc1OC1CC1.COc1cc(C(=O)CCC(C)(O)c2cc(C(C)(C)N)cc(-c3ccc(F)c(Cl)c3)n2)ccc1OC1CC1
InChIInChI=1S/2C29H32ClFN2O4/c2*1-28(2,32)19-15-23(17-5-9-22(31)21(30)13-17)33-27(16-19)29(3,35)12-11-24(34)18-6-10-25(26(14-18)36-4)37-20-7-8-20/h2*5-6,9-10,13-16,20,35H,7-8,11-12,32H2,1-4H3
InChIKeyQYBXGLZRRIBHSK-UHFFFAOYSA-N
XLogP12.31
TPSA189.34 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds20
Heavy Atoms74
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001054.07
LogP ≤ 512.31
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Analyze 4-[4-(2-aminopropan-2-yl)-6-(3-chloro-4-fluorophenyl)-2-pyridinyl]-1-(4-cyclopropyloxy-3-methoxyphenyl)-4-hydroxypentan-1-one with MolForge

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Related Compounds

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-ethoxy-3-methoxyphenyl)-4-hydroxypentan-1-one
CID 162133384
4-[4-(aminomethyl)-6-(3-chloro-4-fluorophenyl)-2-pyridinyl]-1-(4-cyclopropyloxy-3-methoxyphenyl)-4-hydroxypentan-1-one
CID 146758647
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-(2-hydroxyethoxy)-3-methoxyphenyl]pentan-1-one
CID 161416959
(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
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
4-[4-(2-aminopropan-2-yl)-6-(3-chloro-4-fluorophenyl)-2-pyridinyl]-4-cyclopropyl-1-(4-cyclopropyloxy-3-methoxyphenyl)-4-hydroxybutan-1-one;tert-butyl N-[2-[2-(3-chloro-4-fluorophenyl)-6-[1-cyclopropyl-4-(4-cyclopropyloxy-3-methoxyphenyl)-1-hydroxy-4-oxobutyl]-4-pyridinyl]propan-2-yl]carbamate;tert-butyl N-[2-[2-(3-chloro-4-fluorophenyl)-6-[4-(4-cyclopropyloxy-3-methoxyphenyl)-4-oxobutanoyl]-4-pyridinyl]propan-2-yl]carbamate
CID 159715533
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
4-[2-[4-[4-[4-(2-aminopropan-2-yl)-6-(3-chloro-4-fluorophenyl)-2-pyridinyl]-4-hydroxypentanoyl]-2-methoxyphenoxy]ethyl]-1H-tetrazol-5-one
CID 158379962
4-[6-(3-chloro-4-fluorophenyl)-4-(hydroxymethyl)-2-pyridinyl]-1-[4-(cyclopropylmethoxy)-3-methoxyphenyl]-4-hydroxypentan-1-one
CID 158246504
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

Frequently Asked Questions

What is the IUPAC name of 4-[4-(2-aminopropan-2-yl)-6-(3-chloro-4-fluorophenyl)-2-pyridinyl]-1-(4-cyclopropyloxy-3-methoxyphenyl)-4-hydroxypentan-1-one?
The IUPAC name of 4-[4-(2-aminopropan-2-yl)-6-(3-chloro-4-fluorophenyl)-2-pyridinyl]-1-(4-cyclopropyloxy-3-methoxyphenyl)-4-hydroxypentan-1-one (CID 160551131) is 4-[4-(2-aminopropan-2-yl)-6-(3-chloro-4-fluorophenyl)-2-pyridinyl]-1-(4-cyclopropyloxy-3-methoxyphenyl)-4-hydroxypentan-1-one.
What is the SMILES notation for 4-[4-(2-aminopropan-2-yl)-6-(3-chloro-4-fluorophenyl)-2-pyridinyl]-1-(4-cyclopropyloxy-3-methoxyphenyl)-4-hydroxypentan-1-one?
The canonical SMILES for 4-[4-(2-aminopropan-2-yl)-6-(3-chloro-4-fluorophenyl)-2-pyridinyl]-1-(4-cyclopropyloxy-3-methoxyphenyl)-4-hydroxypentan-1-one is COc1cc(C(=O)CCC(C)(O)c2cc(C(C)(C)N)cc(-c3ccc(F)c(Cl)c3)n2)ccc1OC1CC1.COc1cc(C(=O)CCC(C)(O)c2cc(C(C)(C)N)cc(-c3ccc(F)c(Cl)c3)n2)ccc1OC1CC1.
What is the InChIKey of 4-[4-(2-aminopropan-2-yl)-6-(3-chloro-4-fluorophenyl)-2-pyridinyl]-1-(4-cyclopropyloxy-3-methoxyphenyl)-4-hydroxypentan-1-one?
The InChIKey is QYBXGLZRRIBHSK-UHFFFAOYSA-N. The full InChI is InChI=1S/2C29H32ClFN2O4/c2*1-28(2,32)19-15-23(17-5-9-22(31)21(30)13-17)33-27(16-19)29(3,35)12-11-24(34)18-6-10-25(26(14-18)36-4)37-20-7-8-20/h2*5-6,9-10,13-16,20,35H,7-8,11-12,32H2,1-4H3.
What are the key properties of 4-[4-(2-aminopropan-2-yl)-6-(3-chloro-4-fluorophenyl)-2-pyridinyl]-1-(4-cyclopropyloxy-3-methoxyphenyl)-4-hydroxypentan-1-one?
4-[4-(2-aminopropan-2-yl)-6-(3-chloro-4-fluorophenyl)-2-pyridinyl]-1-(4-cyclopropyloxy-3-methoxyphenyl)-4-hydroxypentan-1-one has a molecular weight of 1054.07 g/mol, XLogP of 12.31, 20 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(2-aminopropan-2-yl)-6-(3-chloro-4-fluorophenyl)-2-pyridinyl]-1-(4-cyclopropyloxy-3-methoxyphenyl)-4-hydroxypentan-1-one is sourced from PubChem (CID 160551131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).