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

C19H20ClFN6O — CID 53341231

IUPAC1-[4-[3-chloro-5-fluoro-6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]piperazin-2-yl]cyclobutan-1-ol
SMILESOC1(C2CN(c3nc(-c4[nH]nc5ncccc45)c(F)cc3Cl)CCN2)CCC1
InChIInChI=1S/C19H20ClFN6O/c20-12-9-13(21)16(15-11-3-1-6-23-17(11)26-25-15)24-18(12)27-8-7-22-14(10-27)19(28)4-2-5-19/h1,3,6,9,14,22,28H,2,4-5,7-8,10H2,(H,23,25,26)
InChIKeyMHFJZTLLPYKKTA-UHFFFAOYSA-N
MW402.86 g/mol
LogP2.51
Rot. Bonds3

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

1-[4-[3-chloro-5-fluoro-6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]piperazin-2-yl]cyclobutan-1-ol (PubChem CID 53341231) has the molecular formula C19H20ClFN6O and a molecular weight of 402.86 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]cyclobutan-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]cyclobutan-1-ol
PubChem CID53341231
Molecular FormulaC19H20ClFN6O
Molecular Weight402.86 g/mol
Exact Mass402.14
IUPAC Name1-[4-[3-chloro-5-fluoro-6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]piperazin-2-yl]cyclobutan-1-ol
SMILESOC1(C2CN(c3nc(-c4[nH]nc5ncccc45)c(F)cc3Cl)CCN2)CCC1
InChIInChI=1S/C19H20ClFN6O/c20-12-9-13(21)16(15-11-3-1-6-23-17(11)26-25-15)24-18(12)27-8-7-22-14(10-27)19(28)4-2-5-19/h1,3,6,9,14,22,28H,2,4-5,7-8,10H2,(H,23,25,26)
InChIKeyMHFJZTLLPYKKTA-UHFFFAOYSA-N
XLogP2.51
TPSA89.96 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.86
LogP ≤ 52.51
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]cyclobutan-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]cyclobutan-1-ol (CID 53341231) is 1-[4-[3-chloro-5-fluoro-6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]piperazin-2-yl]cyclobutan-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]cyclobutan-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]cyclobutan-1-ol is OC1(C2CN(c3nc(-c4[nH]nc5ncccc45)c(F)cc3Cl)CCN2)CCC1.
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]cyclobutan-1-ol?
The InChIKey is MHFJZTLLPYKKTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20ClFN6O/c20-12-9-13(21)16(15-11-3-1-6-23-17(11)26-25-15)24-18(12)27-8-7-22-14(10-27)19(28)4-2-5-19/h1,3,6,9,14,22,28H,2,4-5,7-8,10H2,(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]cyclobutan-1-ol?
1-[4-[3-chloro-5-fluoro-6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]piperazin-2-yl]cyclobutan-1-ol has a molecular weight of 402.86 g/mol, XLogP of 2.51, 3 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]cyclobutan-1-ol is sourced from PubChem (CID 53341231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).