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

C18H20ClFN6O — CID 53354174

IUPAC1-[4-[3-chloro-5-fluoro-6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]piperazin-2-yl]propan-1-ol
SMILESCCC(O)C1CN(c2nc(-c3[nH]nc4ncccc34)c(F)cc2Cl)CCN1
InChIInChI=1S/C18H20ClFN6O/c1-2-14(27)13-9-26(7-6-21-13)18-11(19)8-12(20)16(23-18)15-10-4-3-5-22-17(10)25-24-15/h3-5,8,13-14,21,27H,2,6-7,9H2,1H3,(H,22,24,25)
InChIKeyJWIPAYOLWQUGIE-UHFFFAOYSA-N
MW390.85 g/mol
LogP2.36
Rot. Bonds4

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

1-[4-[3-chloro-5-fluoro-6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]piperazin-2-yl]propan-1-ol (PubChem CID 53354174) has the molecular formula C18H20ClFN6O and a molecular weight of 390.85 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]propan-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]propan-1-ol
PubChem CID53354174
Molecular FormulaC18H20ClFN6O
Molecular Weight390.85 g/mol
Exact Mass390.14
IUPAC Name1-[4-[3-chloro-5-fluoro-6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]piperazin-2-yl]propan-1-ol
SMILESCCC(O)C1CN(c2nc(-c3[nH]nc4ncccc34)c(F)cc2Cl)CCN1
InChIInChI=1S/C18H20ClFN6O/c1-2-14(27)13-9-26(7-6-21-13)18-11(19)8-12(20)16(23-18)15-10-4-3-5-22-17(10)25-24-15/h3-5,8,13-14,21,27H,2,6-7,9H2,1H3,(H,22,24,25)
InChIKeyJWIPAYOLWQUGIE-UHFFFAOYSA-N
XLogP2.36
TPSA89.96 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.85
LogP ≤ 52.36
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]propan-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]propan-1-ol (CID 53354174) is 1-[4-[3-chloro-5-fluoro-6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]piperazin-2-yl]propan-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]propan-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]propan-1-ol is CCC(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]propan-1-ol?
The InChIKey is JWIPAYOLWQUGIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20ClFN6O/c1-2-14(27)13-9-26(7-6-21-13)18-11(19)8-12(20)16(23-18)15-10-4-3-5-22-17(10)25-24-15/h3-5,8,13-14,21,27H,2,6-7,9H2,1H3,(H,22,24,25).
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]propan-1-ol?
1-[4-[3-chloro-5-fluoro-6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]piperazin-2-yl]propan-1-ol has a molecular weight of 390.85 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 1-[4-[3-chloro-5-fluoro-6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]piperazin-2-yl]propan-1-ol is sourced from PubChem (CID 53354174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).