2-[2-[2-(1-bromo-2-hydroxypropan-2-yl)-6-(3-chloro-4-fluorophenyl)-4-pyridinyl]propan-2-ylamino]-1-phenylethanone;2-[2-[2-(3-chloro-4-fluorophenyl)-6-(1,2-dihydroxypropan-2-yl)-4-pyridinyl]propan-2-ylamino]-1-phenylethanone;bis(2-[2-[2-(3-chloro-4-fluorophenyl)-6-(2-hydroxybutan-2-yl)-4-pyridinyl]propan-2-ylamino]-1-phenylethanone);2-[2-[2-(3-chloro-4-fluorophenyl)-6-prop-1-en-2-yl-4-pyridinyl]propan-2-ylamino]-1-phenylethanone

C127H131BrCl5F5N10O10 — CID 159345634

IUPAC2-[2-[2-(1-bromo-2-hydroxypropan-2-yl)-6-(3-chloro-4-fluorophenyl)-4-pyridinyl]propan-2-ylamino]-1-phenylethanone;2-[2-[2-(3-chloro-4-fluorophenyl)-6-(1,2-dihydroxypropan-2-yl)-4-pyridinyl]propan-2-ylamino]-1-phenylethanone;bis(2-[2-[2-(3-chloro-4-fluorophenyl)-6-(2-hydroxybutan-2-yl)-4-pyridinyl]propan-2-ylamino]-1-phenylethanone);2-[2-[2-(3-chloro-4-fluorophenyl)-6-prop-1-en-2-yl-4-pyridinyl]propan-2-ylamino]-1-phenylethanone
SMILESC=C(C)c1cc(C(C)(C)NCC(=O)c2ccccc2)cc(-c2ccc(F)c(Cl)c2)n1.CC(O)(CBr)c1cc(C(C)(C)NCC(=O)c2ccccc2)cc(-c2ccc(F)c(Cl)c2)n1.CC(O)(CO)c1cc(C(C)(C)NCC(=O)c2ccccc2)cc(-c2ccc(F)c(Cl)c2)n1.CCC(C)(O)c1cc(C(C)(C)NCC(=O)c2ccccc2)cc(-c2ccc(F)c(Cl)c2)n1.CCC(C)(O)c1cc(C(C)(C)NCC(=O)c2ccccc2)cc(-c2ccc(F)c(Cl)c2)n1
InChIInChI=1S/2C26H28ClFN2O2.C25H25BrClFN2O2.C25H26ClFN2O3.C25H24ClFN2O/c2*1-5-26(4,32)24-15-19(14-22(30-24)18-11-12-21(28)20(27)13-18)25(2,3)29-16-23(31)17-9-7-6-8-10-17;1-24(2,29-14-22(31)16-7-5-4-6-8-16)18-12-21(17-9-10-20(28)19(27)11-17)30-23(13-18)25(3,32)15-26;1-24(2,28-14-22(31)16-7-5-4-6-8-16)18-12-21(17-9-10-20(27)19(26)11-17)29-23(13-18)25(3,32)15-30;1-16(2)22-13-19(14-23(29-22)18-10-11-21(27)20(26)12-18)25(3,4)28-15-24(30)17-8-6-5-7-9-17/h2*6-15,29,32H,5,16H2,1-4H3;4-13,29,32H,14-15H2,1-3H3;4-13,28,30,32H,14-15H2,1-3H3;5-14,28H,1,15H2,2-4H3
InChIKeyLGRNYECZIYERLF-UHFFFAOYSA-N
MW2309.66 g/mol
LogP28.31
Rot. Bonds39

About 2-[2-[2-(1-bromo-2-hydroxypropan-2-yl)-6-(3-chloro-4-fluorophenyl)-4-pyridinyl]propan-2-ylamino]-1-phenylethanone;2-[2-[2-(3-chloro-4-fluorophenyl)-6-(1,2-dihydroxypropan-2-yl)-4-pyridinyl]propan-2-ylamino]-1-phenylethanone;bis(2-[2-[2-(3-chloro-4-fluorophenyl)-6-(2-hydroxybutan-2-yl)-4-pyridinyl]propan-2-ylamino]-1-phenylethanone);2-[2-[2-(3-chloro-4-fluorophenyl)-6-prop-1-en-2-yl-4-pyridinyl]propan-2-ylamino]-1-phenylethanone

2-[2-[2-(1-bromo-2-hydroxypropan-2-yl)-6-(3-chloro-4-fluorophenyl)-4-pyridinyl]propan-2-ylamino]-1-phenylethanone;2-[2-[2-(3-chloro-4-fluorophenyl)-6-(1,2-dihydroxypropan-2-yl)-4-pyridinyl]propan-2-ylamino]-1-phenylethanone;bis(2-[2-[2-(3-chloro-4-fluorophenyl)-6-(2-hydroxybutan-2-yl)-4-pyridinyl]propan-2-ylamino]-1-phenylethanone);2-[2-[2-(3-chloro-4-fluorophenyl)-6-prop-1-en-2-yl-4-pyridinyl]propan-2-ylamino]-1-phenylethanone (PubChem CID 159345634) has the molecular formula C127H131BrCl5F5N10O10 and a molecular weight of 2309.66 g/mol. Its IUPAC name is 2-[2-[2-(1-bromo-2-hydroxypropan-2-yl)-6-(3-chloro-4-fluorophenyl)-4-pyridinyl]propan-2-ylamino]-1-phenylethanone;2-[2-[2-(3-chloro-4-fluorophenyl)-6-(1,2-dihydroxypropan-2-yl)-4-pyridinyl]propan-2-ylamino]-1-phenylethanone;bis(2-[2-[2-(3-chloro-4-fluorophenyl)-6-(2-hydroxybutan-2-yl)-4-pyridinyl]propan-2-ylamino]-1-phenylethanone);2-[2-[2-(3-chloro-4-fluorophenyl)-6-prop-1-en-2-yl-4-pyridinyl]propan-2-ylamino]-1-phenylethanone.

Molecular Properties

Compound Name2-[2-[2-(1-bromo-2-hydroxypropan-2-yl)-6-(3-chloro-4-fluorophenyl)-4-pyridinyl]propan-2-ylamino]-1-phenylethanone;2-[2-[2-(3-chloro-4-fluorophenyl)-6-(1,2-dihydroxypropan-2-yl)-4-pyridinyl]propan-2-ylamino]-1-phenylethanone;bis(2-[2-[2-(3-chloro-4-fluorophenyl)-6-(2-hydroxybutan-2-yl)-4-pyridinyl]propan-2-ylamino]-1-phenylethanone);2-[2-[2-(3-chloro-4-fluorophenyl)-6-prop-1-en-2-yl-4-pyridinyl]propan-2-ylamino]-1-phenylethanone
PubChem CID159345634
Molecular FormulaC127H131BrCl5F5N10O10
Molecular Weight2309.66 g/mol
Exact Mass2304.76
IUPAC Name2-[2-[2-(1-bromo-2-hydroxypropan-2-yl)-6-(3-chloro-4-fluorophenyl)-4-pyridinyl]propan-2-ylamino]-1-phenylethanone;2-[2-[2-(3-chloro-4-fluorophenyl)-6-(1,2-dihydroxypropan-2-yl)-4-pyridinyl]propan-2-ylamino]-1-phenylethanone;bis(2-[2-[2-(3-chloro-4-fluorophenyl)-6-(2-hydroxybutan-2-yl)-4-pyridinyl]propan-2-ylamino]-1-phenylethanone);2-[2-[2-(3-chloro-4-fluorophenyl)-6-prop-1-en-2-yl-4-pyridinyl]propan-2-ylamino]-1-phenylethanone
SMILESC=C(C)c1cc(C(C)(C)NCC(=O)c2ccccc2)cc(-c2ccc(F)c(Cl)c2)n1.CC(O)(CBr)c1cc(C(C)(C)NCC(=O)c2ccccc2)cc(-c2ccc(F)c(Cl)c2)n1.CC(O)(CO)c1cc(C(C)(C)NCC(=O)c2ccccc2)cc(-c2ccc(F)c(Cl)c2)n1.CCC(C)(O)c1cc(C(C)(C)NCC(=O)c2ccccc2)cc(-c2ccc(F)c(Cl)c2)n1.CCC(C)(O)c1cc(C(C)(C)NCC(=O)c2ccccc2)cc(-c2ccc(F)c(Cl)c2)n1
InChIInChI=1S/2C26H28ClFN2O2.C25H25BrClFN2O2.C25H26ClFN2O3.C25H24ClFN2O/c2*1-5-26(4,32)24-15-19(14-22(30-24)18-11-12-21(28)20(27)13-18)25(2,3)29-16-23(31)17-9-7-6-8-10-17;1-24(2,29-14-22(31)16-7-5-4-6-8-16)18-12-21(17-9-10-20(28)19(27)11-17)30-23(13-18)25(3,32)15-26;1-24(2,28-14-22(31)16-7-5-4-6-8-16)18-12-21(17-9-10-20(27)19(26)11-17)29-23(13-18)25(3,32)15-30;1-16(2)22-13-19(14-23(29-22)18-10-11-21(27)20(26)12-18)25(3,4)28-15-24(30)17-8-6-5-7-9-17/h2*6-15,29,32H,5,16H2,1-4H3;4-13,29,32H,14-15H2,1-3H3;4-13,28,30,32H,14-15H2,1-3H3;5-14,28H,1,15H2,2-4H3
InChIKeyLGRNYECZIYERLF-UHFFFAOYSA-N
XLogP28.31
TPSA311.10 Ų
H-Bond Donors10
H-Bond Acceptors20
Rotatable Bonds39
Heavy Atoms158
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002309.66
LogP ≤ 528.31
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze 2-[2-[2-(1-bromo-2-hydroxypropan-2-yl)-6-(3-chloro-4-fluorophenyl)-4-pyridinyl]propan-2-ylamino]-1-phenylethanone;2-[2-[2-(3-chloro-4-fluorophenyl)-6-(1,2-dihydroxypropan-2-yl)-4-pyridinyl]propan-2-ylamino]-1-phenylethanone;bis(2-[2-[2-(3-chloro-4-fluorophenyl)-6-(2-hydroxybutan-2-yl)-4-pyridinyl]propan-2-ylamino]-1-phenylethanone);2-[2-[2-(3-chloro-4-fluorophenyl)-6-prop-1-en-2-yl-4-pyridinyl]propan-2-ylamino]-1-phenylethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-(1-bromo-2-hydroxypropan-2-yl)-6-(3-chloro-4-fluorophenyl)-4-pyridinyl]propan-2-ylamino]-1-phenylethanone;2-[2-[2-(3-chloro-4-fluorophenyl)-6-(1,2-dihydroxypropan-2-yl)-4-pyridinyl]propan-2-ylamino]-1-phenylethanone;bis(2-[2-[2-(3-chloro-4-fluorophenyl)-6-(2-hydroxybutan-2-yl)-4-pyridinyl]propan-2-ylamino]-1-phenylethanone);2-[2-[2-(3-chloro-4-fluorophenyl)-6-prop-1-en-2-yl-4-pyridinyl]propan-2-ylamino]-1-phenylethanone?
The IUPAC name of 2-[2-[2-(1-bromo-2-hydroxypropan-2-yl)-6-(3-chloro-4-fluorophenyl)-4-pyridinyl]propan-2-ylamino]-1-phenylethanone;2-[2-[2-(3-chloro-4-fluorophenyl)-6-(1,2-dihydroxypropan-2-yl)-4-pyridinyl]propan-2-ylamino]-1-phenylethanone;bis(2-[2-[2-(3-chloro-4-fluorophenyl)-6-(2-hydroxybutan-2-yl)-4-pyridinyl]propan-2-ylamino]-1-phenylethanone);2-[2-[2-(3-chloro-4-fluorophenyl)-6-prop-1-en-2-yl-4-pyridinyl]propan-2-ylamino]-1-phenylethanone (CID 159345634) is 2-[2-[2-(1-bromo-2-hydroxypropan-2-yl)-6-(3-chloro-4-fluorophenyl)-4-pyridinyl]propan-2-ylamino]-1-phenylethanone;2-[2-[2-(3-chloro-4-fluorophenyl)-6-(1,2-dihydroxypropan-2-yl)-4-pyridinyl]propan-2-ylamino]-1-phenylethanone;bis(2-[2-[2-(3-chloro-4-fluorophenyl)-6-(2-hydroxybutan-2-yl)-4-pyridinyl]propan-2-ylamino]-1-phenylethanone);2-[2-[2-(3-chloro-4-fluorophenyl)-6-prop-1-en-2-yl-4-pyridinyl]propan-2-ylamino]-1-phenylethanone.
What is the SMILES notation for 2-[2-[2-(1-bromo-2-hydroxypropan-2-yl)-6-(3-chloro-4-fluorophenyl)-4-pyridinyl]propan-2-ylamino]-1-phenylethanone;2-[2-[2-(3-chloro-4-fluorophenyl)-6-(1,2-dihydroxypropan-2-yl)-4-pyridinyl]propan-2-ylamino]-1-phenylethanone;bis(2-[2-[2-(3-chloro-4-fluorophenyl)-6-(2-hydroxybutan-2-yl)-4-pyridinyl]propan-2-ylamino]-1-phenylethanone);2-[2-[2-(3-chloro-4-fluorophenyl)-6-prop-1-en-2-yl-4-pyridinyl]propan-2-ylamino]-1-phenylethanone?
The canonical SMILES for 2-[2-[2-(1-bromo-2-hydroxypropan-2-yl)-6-(3-chloro-4-fluorophenyl)-4-pyridinyl]propan-2-ylamino]-1-phenylethanone;2-[2-[2-(3-chloro-4-fluorophenyl)-6-(1,2-dihydroxypropan-2-yl)-4-pyridinyl]propan-2-ylamino]-1-phenylethanone;bis(2-[2-[2-(3-chloro-4-fluorophenyl)-6-(2-hydroxybutan-2-yl)-4-pyridinyl]propan-2-ylamino]-1-phenylethanone);2-[2-[2-(3-chloro-4-fluorophenyl)-6-prop-1-en-2-yl-4-pyridinyl]propan-2-ylamino]-1-phenylethanone is C=C(C)c1cc(C(C)(C)NCC(=O)c2ccccc2)cc(-c2ccc(F)c(Cl)c2)n1.CC(O)(CBr)c1cc(C(C)(C)NCC(=O)c2ccccc2)cc(-c2ccc(F)c(Cl)c2)n1.CC(O)(CO)c1cc(C(C)(C)NCC(=O)c2ccccc2)cc(-c2ccc(F)c(Cl)c2)n1.CCC(C)(O)c1cc(C(C)(C)NCC(=O)c2ccccc2)cc(-c2ccc(F)c(Cl)c2)n1.CCC(C)(O)c1cc(C(C)(C)NCC(=O)c2ccccc2)cc(-c2ccc(F)c(Cl)c2)n1.
What is the InChIKey of 2-[2-[2-(1-bromo-2-hydroxypropan-2-yl)-6-(3-chloro-4-fluorophenyl)-4-pyridinyl]propan-2-ylamino]-1-phenylethanone;2-[2-[2-(3-chloro-4-fluorophenyl)-6-(1,2-dihydroxypropan-2-yl)-4-pyridinyl]propan-2-ylamino]-1-phenylethanone;bis(2-[2-[2-(3-chloro-4-fluorophenyl)-6-(2-hydroxybutan-2-yl)-4-pyridinyl]propan-2-ylamino]-1-phenylethanone);2-[2-[2-(3-chloro-4-fluorophenyl)-6-prop-1-en-2-yl-4-pyridinyl]propan-2-ylamino]-1-phenylethanone?
The InChIKey is LGRNYECZIYERLF-UHFFFAOYSA-N. The full InChI is InChI=1S/2C26H28ClFN2O2.C25H25BrClFN2O2.C25H26ClFN2O3.C25H24ClFN2O/c2*1-5-26(4,32)24-15-19(14-22(30-24)18-11-12-21(28)20(27)13-18)25(2,3)29-16-23(31)17-9-7-6-8-10-17;1-24(2,29-14-22(31)16-7-5-4-6-8-16)18-12-21(17-9-10-20(28)19(27)11-17)30-23(13-18)25(3,32)15-26;1-24(2,28-14-22(31)16-7-5-4-6-8-16)18-12-21(17-9-10-20(27)19(26)11-17)29-23(13-18)25(3,32)15-30;1-16(2)22-13-19(14-23(29-22)18-10-11-21(27)20(26)12-18)25(3,4)28-15-24(30)17-8-6-5-7-9-17/h2*6-15,29,32H,5,16H2,1-4H3;4-13,29,32H,14-15H2,1-3H3;4-13,28,30,32H,14-15H2,1-3H3;5-14,28H,1,15H2,2-4H3.
What are the key properties of 2-[2-[2-(1-bromo-2-hydroxypropan-2-yl)-6-(3-chloro-4-fluorophenyl)-4-pyridinyl]propan-2-ylamino]-1-phenylethanone;2-[2-[2-(3-chloro-4-fluorophenyl)-6-(1,2-dihydroxypropan-2-yl)-4-pyridinyl]propan-2-ylamino]-1-phenylethanone;bis(2-[2-[2-(3-chloro-4-fluorophenyl)-6-(2-hydroxybutan-2-yl)-4-pyridinyl]propan-2-ylamino]-1-phenylethanone);2-[2-[2-(3-chloro-4-fluorophenyl)-6-prop-1-en-2-yl-4-pyridinyl]propan-2-ylamino]-1-phenylethanone?
2-[2-[2-(1-bromo-2-hydroxypropan-2-yl)-6-(3-chloro-4-fluorophenyl)-4-pyridinyl]propan-2-ylamino]-1-phenylethanone;2-[2-[2-(3-chloro-4-fluorophenyl)-6-(1,2-dihydroxypropan-2-yl)-4-pyridinyl]propan-2-ylamino]-1-phenylethanone;bis(2-[2-[2-(3-chloro-4-fluorophenyl)-6-(2-hydroxybutan-2-yl)-4-pyridinyl]propan-2-ylamino]-1-phenylethanone);2-[2-[2-(3-chloro-4-fluorophenyl)-6-prop-1-en-2-yl-4-pyridinyl]propan-2-ylamino]-1-phenylethanone has a molecular weight of 2309.66 g/mol, XLogP of 28.31, 39 rotatable bonds, 10 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-(1-bromo-2-hydroxypropan-2-yl)-6-(3-chloro-4-fluorophenyl)-4-pyridinyl]propan-2-ylamino]-1-phenylethanone;2-[2-[2-(3-chloro-4-fluorophenyl)-6-(1,2-dihydroxypropan-2-yl)-4-pyridinyl]propan-2-ylamino]-1-phenylethanone;bis(2-[2-[2-(3-chloro-4-fluorophenyl)-6-(2-hydroxybutan-2-yl)-4-pyridinyl]propan-2-ylamino]-1-phenylethanone);2-[2-[2-(3-chloro-4-fluorophenyl)-6-prop-1-en-2-yl-4-pyridinyl]propan-2-ylamino]-1-phenylethanone is sourced from PubChem (CID 159345634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).