2-[5-(1,1-difluoroethyl)-3-methyl-2-pyridinyl]-6-propan-2-yl-4-(trifluoromethyl)pyrazolo[3,4-b]pyridin-3-amine

C18H18F5N5 — CID 144685165

IUPAC2-[5-(1,1-difluoroethyl)-3-methyl-2-pyridinyl]-6-propan-2-yl-4-(trifluoromethyl)pyrazolo[3,4-b]pyridin-3-amine
SMILESCc1cc(C(C)(F)F)cnc1-n1nc2nc(C(C)C)cc(C(F)(F)F)c2c1N
InChIInChI=1S/C18H18F5N5/c1-8(2)12-6-11(18(21,22)23)13-14(24)28(27-15(13)26-12)16-9(3)5-10(7-25-16)17(4,19)20/h5-8H,24H2,1-4H3
InChIKeyXHDFJLYASSFTSI-UHFFFAOYSA-N
MW399.37 g/mol
LogP4.96
Rot. Bonds3

About 2-[5-(1,1-difluoroethyl)-3-methyl-2-pyridinyl]-6-propan-2-yl-4-(trifluoromethyl)pyrazolo[3,4-b]pyridin-3-amine

2-[5-(1,1-difluoroethyl)-3-methyl-2-pyridinyl]-6-propan-2-yl-4-(trifluoromethyl)pyrazolo[3,4-b]pyridin-3-amine (PubChem CID 144685165) has the molecular formula C18H18F5N5 and a molecular weight of 399.37 g/mol. Its IUPAC name is 2-[5-(1,1-difluoroethyl)-3-methyl-2-pyridinyl]-6-propan-2-yl-4-(trifluoromethyl)pyrazolo[3,4-b]pyridin-3-amine.

Molecular Properties

Compound Name2-[5-(1,1-difluoroethyl)-3-methyl-2-pyridinyl]-6-propan-2-yl-4-(trifluoromethyl)pyrazolo[3,4-b]pyridin-3-amine
PubChem CID144685165
Molecular FormulaC18H18F5N5
Molecular Weight399.37 g/mol
Exact Mass399.15
IUPAC Name2-[5-(1,1-difluoroethyl)-3-methyl-2-pyridinyl]-6-propan-2-yl-4-(trifluoromethyl)pyrazolo[3,4-b]pyridin-3-amine
SMILESCc1cc(C(C)(F)F)cnc1-n1nc2nc(C(C)C)cc(C(F)(F)F)c2c1N
InChIInChI=1S/C18H18F5N5/c1-8(2)12-6-11(18(21,22)23)13-14(24)28(27-15(13)26-12)16-9(3)5-10(7-25-16)17(4,19)20/h5-8H,24H2,1-4H3
InChIKeyXHDFJLYASSFTSI-UHFFFAOYSA-N
XLogP4.96
TPSA69.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.37
LogP ≤ 54.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[5-(1,1-difluoroethyl)-3-methyl-2-pyridinyl]-6-propan-2-yl-4-(trifluoromethyl)pyrazolo[3,4-b]pyridin-3-amine?
The IUPAC name of 2-[5-(1,1-difluoroethyl)-3-methyl-2-pyridinyl]-6-propan-2-yl-4-(trifluoromethyl)pyrazolo[3,4-b]pyridin-3-amine (CID 144685165) is 2-[5-(1,1-difluoroethyl)-3-methyl-2-pyridinyl]-6-propan-2-yl-4-(trifluoromethyl)pyrazolo[3,4-b]pyridin-3-amine.
What is the SMILES notation for 2-[5-(1,1-difluoroethyl)-3-methyl-2-pyridinyl]-6-propan-2-yl-4-(trifluoromethyl)pyrazolo[3,4-b]pyridin-3-amine?
The canonical SMILES for 2-[5-(1,1-difluoroethyl)-3-methyl-2-pyridinyl]-6-propan-2-yl-4-(trifluoromethyl)pyrazolo[3,4-b]pyridin-3-amine is Cc1cc(C(C)(F)F)cnc1-n1nc2nc(C(C)C)cc(C(F)(F)F)c2c1N.
What is the InChIKey of 2-[5-(1,1-difluoroethyl)-3-methyl-2-pyridinyl]-6-propan-2-yl-4-(trifluoromethyl)pyrazolo[3,4-b]pyridin-3-amine?
The InChIKey is XHDFJLYASSFTSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18F5N5/c1-8(2)12-6-11(18(21,22)23)13-14(24)28(27-15(13)26-12)16-9(3)5-10(7-25-16)17(4,19)20/h5-8H,24H2,1-4H3.
What are the key properties of 2-[5-(1,1-difluoroethyl)-3-methyl-2-pyridinyl]-6-propan-2-yl-4-(trifluoromethyl)pyrazolo[3,4-b]pyridin-3-amine?
2-[5-(1,1-difluoroethyl)-3-methyl-2-pyridinyl]-6-propan-2-yl-4-(trifluoromethyl)pyrazolo[3,4-b]pyridin-3-amine has a molecular weight of 399.37 g/mol, XLogP of 4.96, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(1,1-difluoroethyl)-3-methyl-2-pyridinyl]-6-propan-2-yl-4-(trifluoromethyl)pyrazolo[3,4-b]pyridin-3-amine is sourced from PubChem (CID 144685165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).