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

C17H22F2N4O — CID 139300547

IUPAC1-[2-[(4,4-difluorocyclohexyl)amino]-6-(3-methylpyrazol-1-yl)-4-pyridinyl]ethanol
SMILESCc1ccn(-c2cc(C(C)O)cc(NC3CCC(F)(F)CC3)n2)n1
InChIInChI=1S/C17H22F2N4O/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/h5,8-10,12,14,24H,3-4,6-7H2,1-2H3,(H,20,21)
InChIKeyRJMGXYIHVGHPGS-UHFFFAOYSA-N
MW336.39 g/mol
LogP3.62
Rot. Bonds4

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

1-[2-[(4,4-difluorocyclohexyl)amino]-6-(3-methylpyrazol-1-yl)-4-pyridinyl]ethanol (PubChem CID 139300547) has the molecular formula C17H22F2N4O and a molecular weight of 336.39 g/mol. Its IUPAC name is 1-[2-[(4,4-difluorocyclohexyl)amino]-6-(3-methylpyrazol-1-yl)-4-pyridinyl]ethanol.

Molecular Properties

Compound Name1-[2-[(4,4-difluorocyclohexyl)amino]-6-(3-methylpyrazol-1-yl)-4-pyridinyl]ethanol
PubChem CID139300547
Molecular FormulaC17H22F2N4O
Molecular Weight336.39 g/mol
Exact Mass336.18
IUPAC Name1-[2-[(4,4-difluorocyclohexyl)amino]-6-(3-methylpyrazol-1-yl)-4-pyridinyl]ethanol
SMILESCc1ccn(-c2cc(C(C)O)cc(NC3CCC(F)(F)CC3)n2)n1
InChIInChI=1S/C17H22F2N4O/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/h5,8-10,12,14,24H,3-4,6-7H2,1-2H3,(H,20,21)
InChIKeyRJMGXYIHVGHPGS-UHFFFAOYSA-N
XLogP3.62
TPSA62.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.39
LogP ≤ 53.62
H-Bond Donors ≤ 52
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]ethanol?
The IUPAC name of 1-[2-[(4,4-difluorocyclohexyl)amino]-6-(3-methylpyrazol-1-yl)-4-pyridinyl]ethanol (CID 139300547) is 1-[2-[(4,4-difluorocyclohexyl)amino]-6-(3-methylpyrazol-1-yl)-4-pyridinyl]ethanol.
What is the SMILES notation for 1-[2-[(4,4-difluorocyclohexyl)amino]-6-(3-methylpyrazol-1-yl)-4-pyridinyl]ethanol?
The canonical SMILES for 1-[2-[(4,4-difluorocyclohexyl)amino]-6-(3-methylpyrazol-1-yl)-4-pyridinyl]ethanol is Cc1ccn(-c2cc(C(C)O)cc(NC3CCC(F)(F)CC3)n2)n1.
What is the InChIKey of 1-[2-[(4,4-difluorocyclohexyl)amino]-6-(3-methylpyrazol-1-yl)-4-pyridinyl]ethanol?
The InChIKey is RJMGXYIHVGHPGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22F2N4O/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/h5,8-10,12,14,24H,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]ethanol?
1-[2-[(4,4-difluorocyclohexyl)amino]-6-(3-methylpyrazol-1-yl)-4-pyridinyl]ethanol has a molecular weight of 336.39 g/mol, XLogP of 3.62, 4 rotatable bonds, 2 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]ethanol is sourced from PubChem (CID 139300547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).