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

C19H20ClFN6O — CID 53354370

IUPAC[4-[3-chloro-5-fluoro-6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]piperazin-2-yl]-cyclopropylmethanol
SMILESOC(C1CC1)C1CN(c2nc(-c3[nH]nc4ncccc34)c(F)cc2Cl)CCN1
InChIInChI=1S/C19H20ClFN6O/c20-12-8-13(21)16(15-11-2-1-5-23-18(11)26-25-15)24-19(12)27-7-6-22-14(9-27)17(28)10-3-4-10/h1-2,5,8,10,14,17,22,28H,3-4,6-7,9H2,(H,23,25,26)
InChIKeyAYDIRGKASWGBMF-UHFFFAOYSA-N
MW402.86 g/mol
LogP2.36
Rot. Bonds4

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

[4-[3-chloro-5-fluoro-6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]piperazin-2-yl]-cyclopropylmethanol (PubChem CID 53354370) has the molecular formula C19H20ClFN6O and a molecular weight of 402.86 g/mol. Its IUPAC name is [4-[3-chloro-5-fluoro-6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]piperazin-2-yl]-cyclopropylmethanol.

Molecular Properties

Compound Name[4-[3-chloro-5-fluoro-6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]piperazin-2-yl]-cyclopropylmethanol
PubChem CID53354370
Molecular FormulaC19H20ClFN6O
Molecular Weight402.86 g/mol
Exact Mass402.14
IUPAC Name[4-[3-chloro-5-fluoro-6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]piperazin-2-yl]-cyclopropylmethanol
SMILESOC(C1CC1)C1CN(c2nc(-c3[nH]nc4ncccc34)c(F)cc2Cl)CCN1
InChIInChI=1S/C19H20ClFN6O/c20-12-8-13(21)16(15-11-2-1-5-23-18(11)26-25-15)24-19(12)27-7-6-22-14(9-27)17(28)10-3-4-10/h1-2,5,8,10,14,17,22,28H,3-4,6-7,9H2,(H,23,25,26)
InChIKeyAYDIRGKASWGBMF-UHFFFAOYSA-N
XLogP2.36
TPSA89.96 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.86
LogP ≤ 52.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [4-[3-chloro-5-fluoro-6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]piperazin-2-yl]-cyclopropylmethanol?
The IUPAC name of [4-[3-chloro-5-fluoro-6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]piperazin-2-yl]-cyclopropylmethanol (CID 53354370) is [4-[3-chloro-5-fluoro-6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]piperazin-2-yl]-cyclopropylmethanol.
What is the SMILES notation for [4-[3-chloro-5-fluoro-6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]piperazin-2-yl]-cyclopropylmethanol?
The canonical SMILES for [4-[3-chloro-5-fluoro-6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]piperazin-2-yl]-cyclopropylmethanol is OC(C1CC1)C1CN(c2nc(-c3[nH]nc4ncccc34)c(F)cc2Cl)CCN1.
What is the InChIKey of [4-[3-chloro-5-fluoro-6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]piperazin-2-yl]-cyclopropylmethanol?
The InChIKey is AYDIRGKASWGBMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20ClFN6O/c20-12-8-13(21)16(15-11-2-1-5-23-18(11)26-25-15)24-19(12)27-7-6-22-14(9-27)17(28)10-3-4-10/h1-2,5,8,10,14,17,22,28H,3-4,6-7,9H2,(H,23,25,26).
What are the key properties of [4-[3-chloro-5-fluoro-6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]piperazin-2-yl]-cyclopropylmethanol?
[4-[3-chloro-5-fluoro-6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]piperazin-2-yl]-cyclopropylmethanol has a molecular weight of 402.86 g/mol, XLogP of 2.36, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[3-chloro-5-fluoro-6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]piperazin-2-yl]-cyclopropylmethanol is sourced from PubChem (CID 53354370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).