[4-[6-amino-2-[2-[3-fluoro-2-(trifluoromethyl)phenyl]ethyl]-5-hydroxy-3-pyridinyl]phenyl]-(4-methylpiperazin-1-yl)methanone

C26H26F4N4O2 — CID 67013736

IUPAC[4-[6-amino-2-[2-[3-fluoro-2-(trifluoromethyl)phenyl]ethyl]-5-hydroxy-3-pyridinyl]phenyl]-(4-methylpiperazin-1-yl)methanone
SMILESCN1CCN(C(=O)c2ccc(-c3cc(O)c(N)nc3CCc3cccc(F)c3C(F)(F)F)cc2)CC1
InChIInChI=1S/C26H26F4N4O2/c1-33-11-13-34(14-12-33)25(36)18-7-5-16(6-8-18)19-15-22(35)24(31)32-21(19)10-9-17-3-2-4-20(27)23(17)26(28,29)30/h2-8,15,35H,9-14H2,1H3,(H2,31,32)
InChIKeyORXVLEHBKOMPBA-UHFFFAOYSA-N
MW502.51 g/mol
LogP4.37
Rot. Bonds5

About [4-[6-amino-2-[2-[3-fluoro-2-(trifluoromethyl)phenyl]ethyl]-5-hydroxy-3-pyridinyl]phenyl]-(4-methylpiperazin-1-yl)methanone

[4-[6-amino-2-[2-[3-fluoro-2-(trifluoromethyl)phenyl]ethyl]-5-hydroxy-3-pyridinyl]phenyl]-(4-methylpiperazin-1-yl)methanone (PubChem CID 67013736) has the molecular formula C26H26F4N4O2 and a molecular weight of 502.51 g/mol. Its IUPAC name is [4-[6-amino-2-[2-[3-fluoro-2-(trifluoromethyl)phenyl]ethyl]-5-hydroxy-3-pyridinyl]phenyl]-(4-methylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name[4-[6-amino-2-[2-[3-fluoro-2-(trifluoromethyl)phenyl]ethyl]-5-hydroxy-3-pyridinyl]phenyl]-(4-methylpiperazin-1-yl)methanone
PubChem CID67013736
Molecular FormulaC26H26F4N4O2
Molecular Weight502.51 g/mol
Exact Mass502.20
IUPAC Name[4-[6-amino-2-[2-[3-fluoro-2-(trifluoromethyl)phenyl]ethyl]-5-hydroxy-3-pyridinyl]phenyl]-(4-methylpiperazin-1-yl)methanone
SMILESCN1CCN(C(=O)c2ccc(-c3cc(O)c(N)nc3CCc3cccc(F)c3C(F)(F)F)cc2)CC1
InChIInChI=1S/C26H26F4N4O2/c1-33-11-13-34(14-12-33)25(36)18-7-5-16(6-8-18)19-15-22(35)24(31)32-21(19)10-9-17-3-2-4-20(27)23(17)26(28,29)30/h2-8,15,35H,9-14H2,1H3,(H2,31,32)
InChIKeyORXVLEHBKOMPBA-UHFFFAOYSA-N
XLogP4.37
TPSA82.69 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.51
LogP ≤ 54.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-[2-Amino-3-cyano-6-(2-hydroxy-phenyl)-pyridin-4-yl]-N-(2-piperidin-1-yl-ethyl)-benzamide
CID 135469553
2-[2-Amino-3-cyano-6-(2-hydroxy-phenyl)-pyridin-4-yl]-N-(2-piperidin-1-yl-ethyl)-benzamide
CID 135530494
(2R)-N-[1-[(6-amino-5-hydroxy-2-pyridinyl)methyl]-1-methylpiperidin-1-ium-4-yl]-2-[(1R)-3,3-difluorocyclopentyl]-2-hydroxy-N-iodo-2-phenylacetamide
CID 87985871
1-[(2R,6S)-4-[4-(6-amino-5-hydroxy-3-pyridinyl)benzoyl]-2,6-dimethylpiperazin-1-yl]hexan-1-one;1-(1-bromoethyl)-2-(trifluoromethyl)benzene
CID 91012961
[3-[6-Amino-5-(4-methylpiperazine-1-carbonyl)-2-pyridinyl]-4-hydroxyphenyl]-(2-fluoro-4-methylphenyl)methanone
CID 142680258
6-[3-amino-6-[3-[(dimethylamino)methyl]-4-hydroxyphenyl]-5-fluoropyrazin-2-yl]-4-fluoro-2H-isoquinolin-1-one
CID 166092378
(2Z,4E)-2,5-diamino-N-benzylsulfanyl-5-[4-[3-fluoro-4-(5-hydroxy-3-pyridinyl)benzoyl]piperazin-1-yl]penta-2,4-dienamide
CID 170407624
(2R)-N-[1-[(6-amino-5-hydroxy-2-pyridinyl)methyl]piperidin-4-yl]-2-(3,3-difluorocyclopentyl)-2-hydroxy-2-phenylacetamide
CID 10049899
4-fluoro-N-(3-hydroxy-6-methyl-2-pyridinyl)-2-(trifluoromethyl)benzamide
CID 122140923
4-[4-(6-Amino-5-hydroxy-3-pyridinyl)benzoyl]-2,6-dimethylpiperazine-1-carboxylic acid
CID 21111391
[4-(6-Amino-5-hydroxy-3-pyridinyl)phenyl]-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone
CID 21111463
1-[(2R,6S)-4-[4-(6-amino-5-hydroxy-3-pyridinyl)benzoyl]-2,6-dimethylpiperazin-1-yl]hexan-1-one
CID 58608413

Frequently Asked Questions

What is the IUPAC name of [4-[6-amino-2-[2-[3-fluoro-2-(trifluoromethyl)phenyl]ethyl]-5-hydroxy-3-pyridinyl]phenyl]-(4-methylpiperazin-1-yl)methanone?
The IUPAC name of [4-[6-amino-2-[2-[3-fluoro-2-(trifluoromethyl)phenyl]ethyl]-5-hydroxy-3-pyridinyl]phenyl]-(4-methylpiperazin-1-yl)methanone (CID 67013736) is [4-[6-amino-2-[2-[3-fluoro-2-(trifluoromethyl)phenyl]ethyl]-5-hydroxy-3-pyridinyl]phenyl]-(4-methylpiperazin-1-yl)methanone.
What is the SMILES notation for [4-[6-amino-2-[2-[3-fluoro-2-(trifluoromethyl)phenyl]ethyl]-5-hydroxy-3-pyridinyl]phenyl]-(4-methylpiperazin-1-yl)methanone?
The canonical SMILES for [4-[6-amino-2-[2-[3-fluoro-2-(trifluoromethyl)phenyl]ethyl]-5-hydroxy-3-pyridinyl]phenyl]-(4-methylpiperazin-1-yl)methanone is CN1CCN(C(=O)c2ccc(-c3cc(O)c(N)nc3CCc3cccc(F)c3C(F)(F)F)cc2)CC1.
What is the InChIKey of [4-[6-amino-2-[2-[3-fluoro-2-(trifluoromethyl)phenyl]ethyl]-5-hydroxy-3-pyridinyl]phenyl]-(4-methylpiperazin-1-yl)methanone?
The InChIKey is ORXVLEHBKOMPBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26F4N4O2/c1-33-11-13-34(14-12-33)25(36)18-7-5-16(6-8-18)19-15-22(35)24(31)32-21(19)10-9-17-3-2-4-20(27)23(17)26(28,29)30/h2-8,15,35H,9-14H2,1H3,(H2,31,32).
What are the key properties of [4-[6-amino-2-[2-[3-fluoro-2-(trifluoromethyl)phenyl]ethyl]-5-hydroxy-3-pyridinyl]phenyl]-(4-methylpiperazin-1-yl)methanone?
[4-[6-amino-2-[2-[3-fluoro-2-(trifluoromethyl)phenyl]ethyl]-5-hydroxy-3-pyridinyl]phenyl]-(4-methylpiperazin-1-yl)methanone has a molecular weight of 502.51 g/mol, XLogP of 4.37, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[6-amino-2-[2-[3-fluoro-2-(trifluoromethyl)phenyl]ethyl]-5-hydroxy-3-pyridinyl]phenyl]-(4-methylpiperazin-1-yl)methanone is sourced from PubChem (CID 67013736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).