[3-[4-(cyclohexylamino)-1-ethyl-6-(trifluoromethyl)pyrazolo[3,4-b]pyridin-5-yl]-5-(hydroxymethyl)-4H-1,2-oxazol-5-yl]methanol

C20H26F3N5O3 — CID 45381915

IUPAC[3-[4-(cyclohexylamino)-1-ethyl-6-(trifluoromethyl)pyrazolo[3,4-b]pyridin-5-yl]-5-(hydroxymethyl)-4H-1,2-oxazol-5-yl]methanol
SMILESCCn1ncc2c(NC3CCCCC3)c(C3=NOC(CO)(CO)C3)c(C(F)(F)F)nc21
InChIInChI=1S/C20H26F3N5O3/c1-2-28-18-13(9-24-28)16(25-12-6-4-3-5-7-12)15(17(26-18)20(21,22)23)14-8-19(10-29,11-30)31-27-14/h9,12,29-30H,2-8,10-11H2,1H3,(H,25,26)
InChIKeyPNIICLWSFZMJKY-UHFFFAOYSA-N
MW441.45 g/mol
LogP3.06
Rot. Bonds6

About [3-[4-(cyclohexylamino)-1-ethyl-6-(trifluoromethyl)pyrazolo[3,4-b]pyridin-5-yl]-5-(hydroxymethyl)-4H-1,2-oxazol-5-yl]methanol

[3-[4-(cyclohexylamino)-1-ethyl-6-(trifluoromethyl)pyrazolo[3,4-b]pyridin-5-yl]-5-(hydroxymethyl)-4H-1,2-oxazol-5-yl]methanol (PubChem CID 45381915) has the molecular formula C20H26F3N5O3 and a molecular weight of 441.45 g/mol. Its IUPAC name is [3-[4-(cyclohexylamino)-1-ethyl-6-(trifluoromethyl)pyrazolo[3,4-b]pyridin-5-yl]-5-(hydroxymethyl)-4H-1,2-oxazol-5-yl]methanol.

Molecular Properties

Compound Name[3-[4-(cyclohexylamino)-1-ethyl-6-(trifluoromethyl)pyrazolo[3,4-b]pyridin-5-yl]-5-(hydroxymethyl)-4H-1,2-oxazol-5-yl]methanol
PubChem CID45381915
Molecular FormulaC20H26F3N5O3
Molecular Weight441.45 g/mol
Exact Mass441.20
IUPAC Name[3-[4-(cyclohexylamino)-1-ethyl-6-(trifluoromethyl)pyrazolo[3,4-b]pyridin-5-yl]-5-(hydroxymethyl)-4H-1,2-oxazol-5-yl]methanol
SMILESCCn1ncc2c(NC3CCCCC3)c(C3=NOC(CO)(CO)C3)c(C(F)(F)F)nc21
InChIInChI=1S/C20H26F3N5O3/c1-2-28-18-13(9-24-28)16(25-12-6-4-3-5-7-12)15(17(26-18)20(21,22)23)14-8-19(10-29,11-30)31-27-14/h9,12,29-30H,2-8,10-11H2,1H3,(H,25,26)
InChIKeyPNIICLWSFZMJKY-UHFFFAOYSA-N
XLogP3.06
TPSA104.79 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.45
LogP ≤ 53.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of [3-[4-(cyclohexylamino)-1-ethyl-6-(trifluoromethyl)pyrazolo[3,4-b]pyridin-5-yl]-5-(hydroxymethyl)-4H-1,2-oxazol-5-yl]methanol?
The IUPAC name of [3-[4-(cyclohexylamino)-1-ethyl-6-(trifluoromethyl)pyrazolo[3,4-b]pyridin-5-yl]-5-(hydroxymethyl)-4H-1,2-oxazol-5-yl]methanol (CID 45381915) is [3-[4-(cyclohexylamino)-1-ethyl-6-(trifluoromethyl)pyrazolo[3,4-b]pyridin-5-yl]-5-(hydroxymethyl)-4H-1,2-oxazol-5-yl]methanol.
What is the SMILES notation for [3-[4-(cyclohexylamino)-1-ethyl-6-(trifluoromethyl)pyrazolo[3,4-b]pyridin-5-yl]-5-(hydroxymethyl)-4H-1,2-oxazol-5-yl]methanol?
The canonical SMILES for [3-[4-(cyclohexylamino)-1-ethyl-6-(trifluoromethyl)pyrazolo[3,4-b]pyridin-5-yl]-5-(hydroxymethyl)-4H-1,2-oxazol-5-yl]methanol is CCn1ncc2c(NC3CCCCC3)c(C3=NOC(CO)(CO)C3)c(C(F)(F)F)nc21.
What is the InChIKey of [3-[4-(cyclohexylamino)-1-ethyl-6-(trifluoromethyl)pyrazolo[3,4-b]pyridin-5-yl]-5-(hydroxymethyl)-4H-1,2-oxazol-5-yl]methanol?
The InChIKey is PNIICLWSFZMJKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26F3N5O3/c1-2-28-18-13(9-24-28)16(25-12-6-4-3-5-7-12)15(17(26-18)20(21,22)23)14-8-19(10-29,11-30)31-27-14/h9,12,29-30H,2-8,10-11H2,1H3,(H,25,26).
What are the key properties of [3-[4-(cyclohexylamino)-1-ethyl-6-(trifluoromethyl)pyrazolo[3,4-b]pyridin-5-yl]-5-(hydroxymethyl)-4H-1,2-oxazol-5-yl]methanol?
[3-[4-(cyclohexylamino)-1-ethyl-6-(trifluoromethyl)pyrazolo[3,4-b]pyridin-5-yl]-5-(hydroxymethyl)-4H-1,2-oxazol-5-yl]methanol has a molecular weight of 441.45 g/mol, XLogP of 3.06, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[4-(cyclohexylamino)-1-ethyl-6-(trifluoromethyl)pyrazolo[3,4-b]pyridin-5-yl]-5-(hydroxymethyl)-4H-1,2-oxazol-5-yl]methanol is sourced from PubChem (CID 45381915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).