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

C19H22ClFN6O2 — CID 53354372

IUPAC2-[4-[3-chloro-5-fluoro-6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]piperazin-2-yl]-1-methoxypropan-2-ol
SMILESCOCC(C)(O)C1CN(c2nc(-c3[nH]nc4ncccc34)c(F)cc2Cl)CCN1
InChIInChI=1S/C19H22ClFN6O2/c1-19(28,10-29-2)14-9-27(7-6-22-14)18-12(20)8-13(21)16(24-18)15-11-4-3-5-23-17(11)26-25-15/h3-5,8,14,22,28H,6-7,9-10H2,1-2H3,(H,23,25,26)
InChIKeyDDMHNXVRLNZWBG-UHFFFAOYSA-N
MW420.88 g/mol
LogP1.99
Rot. Bonds5

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

2-[4-[3-chloro-5-fluoro-6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]piperazin-2-yl]-1-methoxypropan-2-ol (PubChem CID 53354372) has the molecular formula C19H22ClFN6O2 and a molecular weight of 420.88 g/mol. Its IUPAC name is 2-[4-[3-chloro-5-fluoro-6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]piperazin-2-yl]-1-methoxypropan-2-ol.

Molecular Properties

Compound Name2-[4-[3-chloro-5-fluoro-6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]piperazin-2-yl]-1-methoxypropan-2-ol
PubChem CID53354372
Molecular FormulaC19H22ClFN6O2
Molecular Weight420.88 g/mol
Exact Mass420.15
IUPAC Name2-[4-[3-chloro-5-fluoro-6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]piperazin-2-yl]-1-methoxypropan-2-ol
SMILESCOCC(C)(O)C1CN(c2nc(-c3[nH]nc4ncccc34)c(F)cc2Cl)CCN1
InChIInChI=1S/C19H22ClFN6O2/c1-19(28,10-29-2)14-9-27(7-6-22-14)18-12(20)8-13(21)16(24-18)15-11-4-3-5-23-17(11)26-25-15/h3-5,8,14,22,28H,6-7,9-10H2,1-2H3,(H,23,25,26)
InChIKeyDDMHNXVRLNZWBG-UHFFFAOYSA-N
XLogP1.99
TPSA99.19 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.88
LogP ≤ 51.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-chloro-5-fluoro-6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]piperazin-2-yl]-1-methoxypropan-2-ol?
The IUPAC name of 2-[4-[3-chloro-5-fluoro-6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]piperazin-2-yl]-1-methoxypropan-2-ol (CID 53354372) is 2-[4-[3-chloro-5-fluoro-6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]piperazin-2-yl]-1-methoxypropan-2-ol.
What is the SMILES notation for 2-[4-[3-chloro-5-fluoro-6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]piperazin-2-yl]-1-methoxypropan-2-ol?
The canonical SMILES for 2-[4-[3-chloro-5-fluoro-6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]piperazin-2-yl]-1-methoxypropan-2-ol is COCC(C)(O)C1CN(c2nc(-c3[nH]nc4ncccc34)c(F)cc2Cl)CCN1.
What is the InChIKey of 2-[4-[3-chloro-5-fluoro-6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]piperazin-2-yl]-1-methoxypropan-2-ol?
The InChIKey is DDMHNXVRLNZWBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22ClFN6O2/c1-19(28,10-29-2)14-9-27(7-6-22-14)18-12(20)8-13(21)16(24-18)15-11-4-3-5-23-17(11)26-25-15/h3-5,8,14,22,28H,6-7,9-10H2,1-2H3,(H,23,25,26).
What are the key properties of 2-[4-[3-chloro-5-fluoro-6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]piperazin-2-yl]-1-methoxypropan-2-ol?
2-[4-[3-chloro-5-fluoro-6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]piperazin-2-yl]-1-methoxypropan-2-ol has a molecular weight of 420.88 g/mol, XLogP of 1.99, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3-chloro-5-fluoro-6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]piperazin-2-yl]-1-methoxypropan-2-ol is sourced from PubChem (CID 53354372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).