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

C19H22ClFN6O — CID 53354175

IUPAC1-[4-[3-chloro-5-fluoro-6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]piperazin-2-yl]-2-methylpropan-1-ol
SMILESCC(C)C(O)C1CN(c2nc(-c3[nH]nc4ncccc34)c(F)cc2Cl)CCN1
InChIInChI=1S/C19H22ClFN6O/c1-10(2)17(28)14-9-27(7-6-22-14)19-12(20)8-13(21)16(24-19)15-11-4-3-5-23-18(11)26-25-15/h3-5,8,10,14,17,22,28H,6-7,9H2,1-2H3,(H,23,25,26)
InChIKeyFBGNADHRLIIVHI-UHFFFAOYSA-N
MW404.88 g/mol
LogP2.61
Rot. Bonds4

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

1-[4-[3-chloro-5-fluoro-6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]piperazin-2-yl]-2-methylpropan-1-ol (PubChem CID 53354175) has the molecular formula C19H22ClFN6O and a molecular weight of 404.88 g/mol. Its IUPAC name is 1-[4-[3-chloro-5-fluoro-6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]piperazin-2-yl]-2-methylpropan-1-ol.

Molecular Properties

Compound Name1-[4-[3-chloro-5-fluoro-6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]piperazin-2-yl]-2-methylpropan-1-ol
PubChem CID53354175
Molecular FormulaC19H22ClFN6O
Molecular Weight404.88 g/mol
Exact Mass404.15
IUPAC Name1-[4-[3-chloro-5-fluoro-6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]piperazin-2-yl]-2-methylpropan-1-ol
SMILESCC(C)C(O)C1CN(c2nc(-c3[nH]nc4ncccc34)c(F)cc2Cl)CCN1
InChIInChI=1S/C19H22ClFN6O/c1-10(2)17(28)14-9-27(7-6-22-14)19-12(20)8-13(21)16(24-19)15-11-4-3-5-23-18(11)26-25-15/h3-5,8,10,14,17,22,28H,6-7,9H2,1-2H3,(H,23,25,26)
InChIKeyFBGNADHRLIIVHI-UHFFFAOYSA-N
XLogP2.61
TPSA89.96 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.88
LogP ≤ 52.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[3-chloro-5-fluoro-6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]piperazin-2-yl]-2-methylpropan-1-ol?
The IUPAC name of 1-[4-[3-chloro-5-fluoro-6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]piperazin-2-yl]-2-methylpropan-1-ol (CID 53354175) is 1-[4-[3-chloro-5-fluoro-6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]piperazin-2-yl]-2-methylpropan-1-ol.
What is the SMILES notation for 1-[4-[3-chloro-5-fluoro-6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]piperazin-2-yl]-2-methylpropan-1-ol?
The canonical SMILES for 1-[4-[3-chloro-5-fluoro-6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]piperazin-2-yl]-2-methylpropan-1-ol is CC(C)C(O)C1CN(c2nc(-c3[nH]nc4ncccc34)c(F)cc2Cl)CCN1.
What is the InChIKey of 1-[4-[3-chloro-5-fluoro-6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]piperazin-2-yl]-2-methylpropan-1-ol?
The InChIKey is FBGNADHRLIIVHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22ClFN6O/c1-10(2)17(28)14-9-27(7-6-22-14)19-12(20)8-13(21)16(24-19)15-11-4-3-5-23-18(11)26-25-15/h3-5,8,10,14,17,22,28H,6-7,9H2,1-2H3,(H,23,25,26).
What are the key properties of 1-[4-[3-chloro-5-fluoro-6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]piperazin-2-yl]-2-methylpropan-1-ol?
1-[4-[3-chloro-5-fluoro-6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]piperazin-2-yl]-2-methylpropan-1-ol has a molecular weight of 404.88 g/mol, XLogP of 2.61, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[3-chloro-5-fluoro-6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]piperazin-2-yl]-2-methylpropan-1-ol is sourced from PubChem (CID 53354175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).