[1-[4-[(4,4-difluorocyclohexyl)amino]-6-(5-methyl-2,5-dihydro-1,2,4-oxadiazol-3-yl)pyrimidin-2-yl]pyrazol-3-yl]methanol

C17H21F2N7O2 — CID 139300360

IUPAC[1-[4-[(4,4-difluorocyclohexyl)amino]-6-(5-methyl-2,5-dihydro-1,2,4-oxadiazol-3-yl)pyrimidin-2-yl]pyrazol-3-yl]methanol
SMILESCC1N=C(c2cc(NC3CCC(F)(F)CC3)nc(-n3ccc(CO)n3)n2)NO1
InChIInChI=1S/C17H21F2N7O2/c1-10-20-15(25-28-10)13-8-14(21-11-2-5-17(18,19)6-3-11)23-16(22-13)26-7-4-12(9-27)24-26/h4,7-8,10-11,27H,2-3,5-6,9H2,1H3,(H,20,25)(H,21,22,23)
InChIKeyWLLNVPFREUPLPG-UHFFFAOYSA-N
MW393.40 g/mol
LogP1.77
Rot. Bonds5

About [1-[4-[(4,4-difluorocyclohexyl)amino]-6-(5-methyl-2,5-dihydro-1,2,4-oxadiazol-3-yl)pyrimidin-2-yl]pyrazol-3-yl]methanol

[1-[4-[(4,4-difluorocyclohexyl)amino]-6-(5-methyl-2,5-dihydro-1,2,4-oxadiazol-3-yl)pyrimidin-2-yl]pyrazol-3-yl]methanol (PubChem CID 139300360) has the molecular formula C17H21F2N7O2 and a molecular weight of 393.40 g/mol. Its IUPAC name is [1-[4-[(4,4-difluorocyclohexyl)amino]-6-(5-methyl-2,5-dihydro-1,2,4-oxadiazol-3-yl)pyrimidin-2-yl]pyrazol-3-yl]methanol.

Molecular Properties

Compound Name[1-[4-[(4,4-difluorocyclohexyl)amino]-6-(5-methyl-2,5-dihydro-1,2,4-oxadiazol-3-yl)pyrimidin-2-yl]pyrazol-3-yl]methanol
PubChem CID139300360
Molecular FormulaC17H21F2N7O2
Molecular Weight393.40 g/mol
Exact Mass393.17
IUPAC Name[1-[4-[(4,4-difluorocyclohexyl)amino]-6-(5-methyl-2,5-dihydro-1,2,4-oxadiazol-3-yl)pyrimidin-2-yl]pyrazol-3-yl]methanol
SMILESCC1N=C(c2cc(NC3CCC(F)(F)CC3)nc(-n3ccc(CO)n3)n2)NO1
InChIInChI=1S/C17H21F2N7O2/c1-10-20-15(25-28-10)13-8-14(21-11-2-5-17(18,19)6-3-11)23-16(22-13)26-7-4-12(9-27)24-26/h4,7-8,10-11,27H,2-3,5-6,9H2,1H3,(H,20,25)(H,21,22,23)
InChIKeyWLLNVPFREUPLPG-UHFFFAOYSA-N
XLogP1.77
TPSA109.48 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.40
LogP ≤ 51.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of [1-[4-[(4,4-difluorocyclohexyl)amino]-6-(5-methyl-2,5-dihydro-1,2,4-oxadiazol-3-yl)pyrimidin-2-yl]pyrazol-3-yl]methanol?
The IUPAC name of [1-[4-[(4,4-difluorocyclohexyl)amino]-6-(5-methyl-2,5-dihydro-1,2,4-oxadiazol-3-yl)pyrimidin-2-yl]pyrazol-3-yl]methanol (CID 139300360) is [1-[4-[(4,4-difluorocyclohexyl)amino]-6-(5-methyl-2,5-dihydro-1,2,4-oxadiazol-3-yl)pyrimidin-2-yl]pyrazol-3-yl]methanol.
What is the SMILES notation for [1-[4-[(4,4-difluorocyclohexyl)amino]-6-(5-methyl-2,5-dihydro-1,2,4-oxadiazol-3-yl)pyrimidin-2-yl]pyrazol-3-yl]methanol?
The canonical SMILES for [1-[4-[(4,4-difluorocyclohexyl)amino]-6-(5-methyl-2,5-dihydro-1,2,4-oxadiazol-3-yl)pyrimidin-2-yl]pyrazol-3-yl]methanol is CC1N=C(c2cc(NC3CCC(F)(F)CC3)nc(-n3ccc(CO)n3)n2)NO1.
What is the InChIKey of [1-[4-[(4,4-difluorocyclohexyl)amino]-6-(5-methyl-2,5-dihydro-1,2,4-oxadiazol-3-yl)pyrimidin-2-yl]pyrazol-3-yl]methanol?
The InChIKey is WLLNVPFREUPLPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21F2N7O2/c1-10-20-15(25-28-10)13-8-14(21-11-2-5-17(18,19)6-3-11)23-16(22-13)26-7-4-12(9-27)24-26/h4,7-8,10-11,27H,2-3,5-6,9H2,1H3,(H,20,25)(H,21,22,23).
What are the key properties of [1-[4-[(4,4-difluorocyclohexyl)amino]-6-(5-methyl-2,5-dihydro-1,2,4-oxadiazol-3-yl)pyrimidin-2-yl]pyrazol-3-yl]methanol?
[1-[4-[(4,4-difluorocyclohexyl)amino]-6-(5-methyl-2,5-dihydro-1,2,4-oxadiazol-3-yl)pyrimidin-2-yl]pyrazol-3-yl]methanol has a molecular weight of 393.40 g/mol, XLogP of 1.77, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[4-[(4,4-difluorocyclohexyl)amino]-6-(5-methyl-2,5-dihydro-1,2,4-oxadiazol-3-yl)pyrimidin-2-yl]pyrazol-3-yl]methanol is sourced from PubChem (CID 139300360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).