2-[4-[3,5-difluoro-6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]piperazin-2-yl]-1,1,1-trifluoropropan-2-ol

C18H17F5N6O — CID 53354077

IUPAC2-[4-[3,5-difluoro-6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]piperazin-2-yl]-1,1,1-trifluoropropan-2-ol
SMILESCC(O)(C1CN(c2nc(-c3[nH]nc4ncccc34)c(F)cc2F)CCN1)C(F)(F)F
InChIInChI=1S/C18H17F5N6O/c1-17(30,18(21,22)23)12-8-29(6-5-24-12)16-11(20)7-10(19)14(26-16)13-9-3-2-4-25-15(9)28-27-13/h2-4,7,12,24,30H,5-6,8H2,1H3,(H,25,27,28)
InChIKeyWPRCVIASVKMSGF-UHFFFAOYSA-N
MW428.37 g/mol
LogP2.39
Rot. Bonds3

About 2-[4-[3,5-difluoro-6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]piperazin-2-yl]-1,1,1-trifluoropropan-2-ol

2-[4-[3,5-difluoro-6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]piperazin-2-yl]-1,1,1-trifluoropropan-2-ol (PubChem CID 53354077) has the molecular formula C18H17F5N6O and a molecular weight of 428.37 g/mol. Its IUPAC name is 2-[4-[3,5-difluoro-6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]piperazin-2-yl]-1,1,1-trifluoropropan-2-ol.

Molecular Properties

Compound Name2-[4-[3,5-difluoro-6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]piperazin-2-yl]-1,1,1-trifluoropropan-2-ol
PubChem CID53354077
Molecular FormulaC18H17F5N6O
Molecular Weight428.37 g/mol
Exact Mass428.14
IUPAC Name2-[4-[3,5-difluoro-6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]piperazin-2-yl]-1,1,1-trifluoropropan-2-ol
SMILESCC(O)(C1CN(c2nc(-c3[nH]nc4ncccc34)c(F)cc2F)CCN1)C(F)(F)F
InChIInChI=1S/C18H17F5N6O/c1-17(30,18(21,22)23)12-8-29(6-5-24-12)16-11(20)7-10(19)14(26-16)13-9-3-2-4-25-15(9)28-27-13/h2-4,7,12,24,30H,5-6,8H2,1H3,(H,25,27,28)
InChIKeyWPRCVIASVKMSGF-UHFFFAOYSA-N
XLogP2.39
TPSA89.96 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.37
LogP ≤ 52.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 2-[4-[3,5-difluoro-6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]piperazin-2-yl]-1,1,1-trifluoropropan-2-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[3,5-difluoro-6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]piperazin-2-yl]-1,1,1-trifluoropropan-2-ol?
The IUPAC name of 2-[4-[3,5-difluoro-6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]piperazin-2-yl]-1,1,1-trifluoropropan-2-ol (CID 53354077) is 2-[4-[3,5-difluoro-6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]piperazin-2-yl]-1,1,1-trifluoropropan-2-ol.
What is the SMILES notation for 2-[4-[3,5-difluoro-6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]piperazin-2-yl]-1,1,1-trifluoropropan-2-ol?
The canonical SMILES for 2-[4-[3,5-difluoro-6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]piperazin-2-yl]-1,1,1-trifluoropropan-2-ol is CC(O)(C1CN(c2nc(-c3[nH]nc4ncccc34)c(F)cc2F)CCN1)C(F)(F)F.
What is the InChIKey of 2-[4-[3,5-difluoro-6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]piperazin-2-yl]-1,1,1-trifluoropropan-2-ol?
The InChIKey is WPRCVIASVKMSGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17F5N6O/c1-17(30,18(21,22)23)12-8-29(6-5-24-12)16-11(20)7-10(19)14(26-16)13-9-3-2-4-25-15(9)28-27-13/h2-4,7,12,24,30H,5-6,8H2,1H3,(H,25,27,28).
What are the key properties of 2-[4-[3,5-difluoro-6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]piperazin-2-yl]-1,1,1-trifluoropropan-2-ol?
2-[4-[3,5-difluoro-6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]piperazin-2-yl]-1,1,1-trifluoropropan-2-ol has a molecular weight of 428.37 g/mol, XLogP of 2.39, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3,5-difluoro-6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]piperazin-2-yl]-1,1,1-trifluoropropan-2-ol is sourced from PubChem (CID 53354077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).