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

C20H22ClFN6O — CID 53354274

IUPAC1-[4-[3-chloro-5-fluoro-6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]piperazin-2-yl]-1-cyclopropylethanol
SMILESCC(O)(C1CC1)C1CN(c2nc(-c3[nH]nc4ncccc34)c(F)cc2Cl)CCN1
InChIInChI=1S/C20H22ClFN6O/c1-20(29,11-4-5-11)15-10-28(8-7-23-15)19-13(21)9-14(22)17(25-19)16-12-3-2-6-24-18(12)27-26-16/h2-3,6,9,11,15,23,29H,4-5,7-8,10H2,1H3,(H,24,26,27)
InChIKeyZZLSLPOOGSILSZ-UHFFFAOYSA-N
MW416.89 g/mol
LogP2.75
Rot. Bonds4

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

1-[4-[3-chloro-5-fluoro-6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]piperazin-2-yl]-1-cyclopropylethanol (PubChem CID 53354274) has the molecular formula C20H22ClFN6O and a molecular weight of 416.89 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]-1-cyclopropylethanol.

Molecular Properties

Compound Name1-[4-[3-chloro-5-fluoro-6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]piperazin-2-yl]-1-cyclopropylethanol
PubChem CID53354274
Molecular FormulaC20H22ClFN6O
Molecular Weight416.89 g/mol
Exact Mass416.15
IUPAC Name1-[4-[3-chloro-5-fluoro-6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]piperazin-2-yl]-1-cyclopropylethanol
SMILESCC(O)(C1CC1)C1CN(c2nc(-c3[nH]nc4ncccc34)c(F)cc2Cl)CCN1
InChIInChI=1S/C20H22ClFN6O/c1-20(29,11-4-5-11)15-10-28(8-7-23-15)19-13(21)9-14(22)17(25-19)16-12-3-2-6-24-18(12)27-26-16/h2-3,6,9,11,15,23,29H,4-5,7-8,10H2,1H3,(H,24,26,27)
InChIKeyZZLSLPOOGSILSZ-UHFFFAOYSA-N
XLogP2.75
TPSA89.96 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.89
LogP ≤ 52.75
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]-1-cyclopropylethanol?
The IUPAC name of 1-[4-[3-chloro-5-fluoro-6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]piperazin-2-yl]-1-cyclopropylethanol (CID 53354274) is 1-[4-[3-chloro-5-fluoro-6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]piperazin-2-yl]-1-cyclopropylethanol.
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]-1-cyclopropylethanol?
The canonical SMILES for 1-[4-[3-chloro-5-fluoro-6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]piperazin-2-yl]-1-cyclopropylethanol is CC(O)(C1CC1)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]-1-cyclopropylethanol?
The InChIKey is ZZLSLPOOGSILSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22ClFN6O/c1-20(29,11-4-5-11)15-10-28(8-7-23-15)19-13(21)9-14(22)17(25-19)16-12-3-2-6-24-18(12)27-26-16/h2-3,6,9,11,15,23,29H,4-5,7-8,10H2,1H3,(H,24,26,27).
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]-1-cyclopropylethanol?
1-[4-[3-chloro-5-fluoro-6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]piperazin-2-yl]-1-cyclopropylethanol has a molecular weight of 416.89 g/mol, XLogP of 2.75, 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]-1-cyclopropylethanol is sourced from PubChem (CID 53354274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).