1-[2-[(4,4-difluorocyclohexyl)amino]-6-(3-methylpyrazol-1-yl)-4-pyridinyl]ethanone

C17H20F2N4O — CID 139300335

IUPAC1-[2-[(4,4-difluorocyclohexyl)amino]-6-(3-methylpyrazol-1-yl)-4-pyridinyl]ethanone
SMILESCC(=O)c1cc(NC2CCC(F)(F)CC2)nc(-n2ccc(C)n2)c1
InChIInChI=1S/C17H20F2N4O/c1-11-5-8-23(22-11)16-10-13(12(2)24)9-15(21-16)20-14-3-6-17(18,19)7-4-14/h5,8-10,14H,3-4,6-7H2,1-2H3,(H,20,21)
InChIKeyFYXJQMWPXKXLQR-UHFFFAOYSA-N
MW334.37 g/mol
LogP3.77
Rot. Bonds4

About 1-[2-[(4,4-difluorocyclohexyl)amino]-6-(3-methylpyrazol-1-yl)-4-pyridinyl]ethanone

1-[2-[(4,4-difluorocyclohexyl)amino]-6-(3-methylpyrazol-1-yl)-4-pyridinyl]ethanone (PubChem CID 139300335) has the molecular formula C17H20F2N4O and a molecular weight of 334.37 g/mol. Its IUPAC name is 1-[2-[(4,4-difluorocyclohexyl)amino]-6-(3-methylpyrazol-1-yl)-4-pyridinyl]ethanone.

Molecular Properties

Compound Name1-[2-[(4,4-difluorocyclohexyl)amino]-6-(3-methylpyrazol-1-yl)-4-pyridinyl]ethanone
PubChem CID139300335
Molecular FormulaC17H20F2N4O
Molecular Weight334.37 g/mol
Exact Mass334.16
IUPAC Name1-[2-[(4,4-difluorocyclohexyl)amino]-6-(3-methylpyrazol-1-yl)-4-pyridinyl]ethanone
SMILESCC(=O)c1cc(NC2CCC(F)(F)CC2)nc(-n2ccc(C)n2)c1
InChIInChI=1S/C17H20F2N4O/c1-11-5-8-23(22-11)16-10-13(12(2)24)9-15(21-16)20-14-3-6-17(18,19)7-4-14/h5,8-10,14H,3-4,6-7H2,1-2H3,(H,20,21)
InChIKeyFYXJQMWPXKXLQR-UHFFFAOYSA-N
XLogP3.77
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.37
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[(4,4-difluorocyclohexyl)amino]-6-(3-methylpyrazol-1-yl)-4-pyridinyl]ethanone?
The IUPAC name of 1-[2-[(4,4-difluorocyclohexyl)amino]-6-(3-methylpyrazol-1-yl)-4-pyridinyl]ethanone (CID 139300335) is 1-[2-[(4,4-difluorocyclohexyl)amino]-6-(3-methylpyrazol-1-yl)-4-pyridinyl]ethanone.
What is the SMILES notation for 1-[2-[(4,4-difluorocyclohexyl)amino]-6-(3-methylpyrazol-1-yl)-4-pyridinyl]ethanone?
The canonical SMILES for 1-[2-[(4,4-difluorocyclohexyl)amino]-6-(3-methylpyrazol-1-yl)-4-pyridinyl]ethanone is CC(=O)c1cc(NC2CCC(F)(F)CC2)nc(-n2ccc(C)n2)c1.
What is the InChIKey of 1-[2-[(4,4-difluorocyclohexyl)amino]-6-(3-methylpyrazol-1-yl)-4-pyridinyl]ethanone?
The InChIKey is FYXJQMWPXKXLQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20F2N4O/c1-11-5-8-23(22-11)16-10-13(12(2)24)9-15(21-16)20-14-3-6-17(18,19)7-4-14/h5,8-10,14H,3-4,6-7H2,1-2H3,(H,20,21).
What are the key properties of 1-[2-[(4,4-difluorocyclohexyl)amino]-6-(3-methylpyrazol-1-yl)-4-pyridinyl]ethanone?
1-[2-[(4,4-difluorocyclohexyl)amino]-6-(3-methylpyrazol-1-yl)-4-pyridinyl]ethanone has a molecular weight of 334.37 g/mol, XLogP of 3.77, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(4,4-difluorocyclohexyl)amino]-6-(3-methylpyrazol-1-yl)-4-pyridinyl]ethanone is sourced from PubChem (CID 139300335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).