4-[[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-5-(trifluoromethyl)-2-pyridinyl]amino]cyclohexan-1-ol

C18H18F3N5O — CID 44624884

IUPAC4-[[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-5-(trifluoromethyl)-2-pyridinyl]amino]cyclohexan-1-ol
SMILESOC1CCC(Nc2ccc(C(F)(F)F)c(-c3[nH]nc4ncccc34)n2)CC1
InChIInChI=1S/C18H18F3N5O/c19-18(20,21)13-7-8-14(23-10-3-5-11(27)6-4-10)24-16(13)15-12-2-1-9-22-17(12)26-25-15/h1-2,7-11,27H,3-6H2,(H,23,24)(H,22,25,26)
InChIKeyAFCOGBCNDLKDQB-UHFFFAOYSA-N
MW377.37 g/mol
LogP3.75
Rot. Bonds3

About 4-[[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-5-(trifluoromethyl)-2-pyridinyl]amino]cyclohexan-1-ol

4-[[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-5-(trifluoromethyl)-2-pyridinyl]amino]cyclohexan-1-ol (PubChem CID 44624884) has the molecular formula C18H18F3N5O and a molecular weight of 377.37 g/mol. Its IUPAC name is 4-[[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-5-(trifluoromethyl)-2-pyridinyl]amino]cyclohexan-1-ol.

Molecular Properties

Compound Name4-[[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-5-(trifluoromethyl)-2-pyridinyl]amino]cyclohexan-1-ol
PubChem CID44624884
Molecular FormulaC18H18F3N5O
Molecular Weight377.37 g/mol
Exact Mass377.15
IUPAC Name4-[[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-5-(trifluoromethyl)-2-pyridinyl]amino]cyclohexan-1-ol
SMILESOC1CCC(Nc2ccc(C(F)(F)F)c(-c3[nH]nc4ncccc34)n2)CC1
InChIInChI=1S/C18H18F3N5O/c19-18(20,21)13-7-8-14(23-10-3-5-11(27)6-4-10)24-16(13)15-12-2-1-9-22-17(12)26-25-15/h1-2,7-11,27H,3-6H2,(H,23,24)(H,22,25,26)
InChIKeyAFCOGBCNDLKDQB-UHFFFAOYSA-N
XLogP3.75
TPSA86.72 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.37
LogP ≤ 53.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-5-(trifluoromethyl)-2-pyridinyl]amino]cyclohexan-1-ol?
The IUPAC name of 4-[[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-5-(trifluoromethyl)-2-pyridinyl]amino]cyclohexan-1-ol (CID 44624884) is 4-[[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-5-(trifluoromethyl)-2-pyridinyl]amino]cyclohexan-1-ol.
What is the SMILES notation for 4-[[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-5-(trifluoromethyl)-2-pyridinyl]amino]cyclohexan-1-ol?
The canonical SMILES for 4-[[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-5-(trifluoromethyl)-2-pyridinyl]amino]cyclohexan-1-ol is OC1CCC(Nc2ccc(C(F)(F)F)c(-c3[nH]nc4ncccc34)n2)CC1.
What is the InChIKey of 4-[[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-5-(trifluoromethyl)-2-pyridinyl]amino]cyclohexan-1-ol?
The InChIKey is AFCOGBCNDLKDQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18F3N5O/c19-18(20,21)13-7-8-14(23-10-3-5-11(27)6-4-10)24-16(13)15-12-2-1-9-22-17(12)26-25-15/h1-2,7-11,27H,3-6H2,(H,23,24)(H,22,25,26).
What are the key properties of 4-[[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-5-(trifluoromethyl)-2-pyridinyl]amino]cyclohexan-1-ol?
4-[[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-5-(trifluoromethyl)-2-pyridinyl]amino]cyclohexan-1-ol has a molecular weight of 377.37 g/mol, XLogP of 3.75, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-5-(trifluoromethyl)-2-pyridinyl]amino]cyclohexan-1-ol is sourced from PubChem (CID 44624884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).