1-[1-[5-fluoro-6-(pyridine-3-carboximidoyl)-2-pyridinyl]-4-methylpiperidin-3-yl]-1-phenylethanol

C25H27FN4O — CID 91597634

IUPAC1-[1-[5-fluoro-6-(pyridine-3-carboximidoyl)-2-pyridinyl]-4-methylpiperidin-3-yl]-1-phenylethanol
SMILES[H]/N=C(\c1cccnc1)c1nc(N2CCC(C)C(C(C)(O)c3ccccc3)C2)ccc1F
InChIInChI=1S/C25H27FN4O/c1-17-12-14-30(16-20(17)25(2,31)19-8-4-3-5-9-19)22-11-10-21(26)24(29-22)23(27)18-7-6-13-28-15-18/h3-11,13,15,17,20,27,31H,12,14,16H2,1-2H3/b27-23+
InChIKeyKEMAGAUCRVUYKV-SLEBQGDGSA-N
MW418.52 g/mol
LogP4.40
Rot. Bonds5

About 1-[1-[5-fluoro-6-(pyridine-3-carboximidoyl)-2-pyridinyl]-4-methylpiperidin-3-yl]-1-phenylethanol

1-[1-[5-fluoro-6-(pyridine-3-carboximidoyl)-2-pyridinyl]-4-methylpiperidin-3-yl]-1-phenylethanol (PubChem CID 91597634) has the molecular formula C25H27FN4O and a molecular weight of 418.52 g/mol. Its IUPAC name is 1-[1-[5-fluoro-6-(pyridine-3-carboximidoyl)-2-pyridinyl]-4-methylpiperidin-3-yl]-1-phenylethanol.

Molecular Properties

Compound Name1-[1-[5-fluoro-6-(pyridine-3-carboximidoyl)-2-pyridinyl]-4-methylpiperidin-3-yl]-1-phenylethanol
PubChem CID91597634
Molecular FormulaC25H27FN4O
Molecular Weight418.52 g/mol
Exact Mass418.22
IUPAC Name1-[1-[5-fluoro-6-(pyridine-3-carboximidoyl)-2-pyridinyl]-4-methylpiperidin-3-yl]-1-phenylethanol
SMILES[H]/N=C(\c1cccnc1)c1nc(N2CCC(C)C(C(C)(O)c3ccccc3)C2)ccc1F
InChIInChI=1S/C25H27FN4O/c1-17-12-14-30(16-20(17)25(2,31)19-8-4-3-5-9-19)22-11-10-21(26)24(29-22)23(27)18-7-6-13-28-15-18/h3-11,13,15,17,20,27,31H,12,14,16H2,1-2H3/b27-23+
InChIKeyKEMAGAUCRVUYKV-SLEBQGDGSA-N
XLogP4.40
TPSA73.10 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.52
LogP ≤ 54.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

(R)-1-(7-((5-Fluoro-2-(trifluoromethyl)pyridin-4-yl)amino)-1,6-naphthyridin-2-yl)-1-(1-methylpiperidin-4-yl)ethanol
CID 162439673
Cdk5-IN-3
CID 156212722
2-[8-Azanyl-2-(2-fluoranylpyridin-4-yl)-1,7-naphthyridin-5-yl]propan-2-ol
CID 139592531
(1R)-1-[7-[(5-fluoro-2-pyrrolidin-1-yl-4-pyridinyl)amino]-1,6-naphthyridin-2-yl]-1-(1-methylpiperidin-4-yl)ethanol
CID 166631779
(1R)-1-[7-[(2-ethyl-5-fluoro-4-pyridinyl)amino]-1,6-naphthyridin-2-yl]-1-(1-methylpiperidin-4-yl)ethanol
CID 166632020
(1R)-1-[7-[(5-fluoro-2-propan-2-yl-4-pyridinyl)amino]-1,6-naphthyridin-2-yl]-1-(1-methylpiperidin-4-yl)ethanol
CID 166632368
3-fluoro-4-[[2-[(1R)-1-hydroxy-1-(1-methylpiperidin-4-yl)ethyl]-1,6-naphthyridin-7-yl]amino]benzonitrile
CID 166635285
(1R)-1-[7-(5-ethyl-2-fluoroanilino)-1,6-naphthyridin-2-yl]-1-(1-methylpiperidin-4-yl)ethanol
CID 166636505
2-(4-(2-(piperidin-1-yl)-7-(3-(trifluoromethyl)pyridin-2-yl)-6,7,8,9-tetrahydro-5H-pyrimido[5,4-d]azepin-4-ylamino)phenyl)propan-2-ol
CID 24784683
(S)-1-((5aR,6S)-1-(4-Fluorophenyl)-5a-methyl-5,5a,6,7,8,9-hexahydroimidazo[1,5-b]isoquinolin-6-yl)-1-(pyridin-3-yl)ethanol
CID 45486477
2-(4-(2-morpholino-7-(3-(trifluoromethyl)pyridin-2-yl)-6,7,8,9-tetrahydro-5H-pyrimido[5,4-d]azepin-4-ylamino)phenyl)propan-2-ol
CID 52946246
2-(4-(2-isopropyl-7-(3-(trifluoromethyl)pyridin-2-yl)-6,7,8,9-tetrahydro-5H-pyrimido[5,4-d]azepin-4-ylamino)phenyl)propan-2-ol
CID 52950142

Frequently Asked Questions

What is the IUPAC name of 1-[1-[5-fluoro-6-(pyridine-3-carboximidoyl)-2-pyridinyl]-4-methylpiperidin-3-yl]-1-phenylethanol?
The IUPAC name of 1-[1-[5-fluoro-6-(pyridine-3-carboximidoyl)-2-pyridinyl]-4-methylpiperidin-3-yl]-1-phenylethanol (CID 91597634) is 1-[1-[5-fluoro-6-(pyridine-3-carboximidoyl)-2-pyridinyl]-4-methylpiperidin-3-yl]-1-phenylethanol.
What is the SMILES notation for 1-[1-[5-fluoro-6-(pyridine-3-carboximidoyl)-2-pyridinyl]-4-methylpiperidin-3-yl]-1-phenylethanol?
The canonical SMILES for 1-[1-[5-fluoro-6-(pyridine-3-carboximidoyl)-2-pyridinyl]-4-methylpiperidin-3-yl]-1-phenylethanol is [H]/N=C(\c1cccnc1)c1nc(N2CCC(C)C(C(C)(O)c3ccccc3)C2)ccc1F.
What is the InChIKey of 1-[1-[5-fluoro-6-(pyridine-3-carboximidoyl)-2-pyridinyl]-4-methylpiperidin-3-yl]-1-phenylethanol?
The InChIKey is KEMAGAUCRVUYKV-SLEBQGDGSA-N. The full InChI is InChI=1S/C25H27FN4O/c1-17-12-14-30(16-20(17)25(2,31)19-8-4-3-5-9-19)22-11-10-21(26)24(29-22)23(27)18-7-6-13-28-15-18/h3-11,13,15,17,20,27,31H,12,14,16H2,1-2H3/b27-23+.
What are the key properties of 1-[1-[5-fluoro-6-(pyridine-3-carboximidoyl)-2-pyridinyl]-4-methylpiperidin-3-yl]-1-phenylethanol?
1-[1-[5-fluoro-6-(pyridine-3-carboximidoyl)-2-pyridinyl]-4-methylpiperidin-3-yl]-1-phenylethanol has a molecular weight of 418.52 g/mol, XLogP of 4.40, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[5-fluoro-6-(pyridine-3-carboximidoyl)-2-pyridinyl]-4-methylpiperidin-3-yl]-1-phenylethanol is sourced from PubChem (CID 91597634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).