2-[3-fluoro-5-[2-[5-(5-piperidin-4-yloxy-3-pyridinyl)-2H-pyrazolo[3,4-b]pyridin-3-yl]-1H-pyrrolo[2,3-b]pyridin-4-yl]phenoxy]-N,N-dimethylethanamine

C33H33FN8O2 — CID 138603987

IUPAC2-[3-fluoro-5-[2-[5-(5-piperidin-4-yloxy-3-pyridinyl)-2H-pyrazolo[3,4-b]pyridin-3-yl]-1H-pyrrolo[2,3-b]pyridin-4-yl]phenoxy]-N,N-dimethylethanamine
SMILESCN(C)CCOc1cc(F)cc(-c2ccnc3[nH]c(-c4[nH]nc5ncc(-c6cncc(OC7CCNCC7)c6)cc45)cc23)c1
InChIInChI=1S/C33H33FN8O2/c1-42(2)9-10-43-25-12-20(11-23(34)15-25)27-5-8-37-32-28(27)16-30(39-32)31-29-14-22(18-38-33(29)41-40-31)21-13-26(19-36-17-21)44-24-3-6-35-7-4-24/h5,8,11-19,24,35H,3-4,6-7,9-10H2,1-2H3,(H,37,39)(H,38,40,41)
InChIKeyCSGZOQFYMCAKIB-UHFFFAOYSA-N
MW592.68 g/mol
LogP5.44
Rot. Bonds9

About 2-[3-fluoro-5-[2-[5-(5-piperidin-4-yloxy-3-pyridinyl)-2H-pyrazolo[3,4-b]pyridin-3-yl]-1H-pyrrolo[2,3-b]pyridin-4-yl]phenoxy]-N,N-dimethylethanamine

2-[3-fluoro-5-[2-[5-(5-piperidin-4-yloxy-3-pyridinyl)-2H-pyrazolo[3,4-b]pyridin-3-yl]-1H-pyrrolo[2,3-b]pyridin-4-yl]phenoxy]-N,N-dimethylethanamine (PubChem CID 138603987) has the molecular formula C33H33FN8O2 and a molecular weight of 592.68 g/mol. Its IUPAC name is 2-[3-fluoro-5-[2-[5-(5-piperidin-4-yloxy-3-pyridinyl)-2H-pyrazolo[3,4-b]pyridin-3-yl]-1H-pyrrolo[2,3-b]pyridin-4-yl]phenoxy]-N,N-dimethylethanamine.

Molecular Properties

Compound Name2-[3-fluoro-5-[2-[5-(5-piperidin-4-yloxy-3-pyridinyl)-2H-pyrazolo[3,4-b]pyridin-3-yl]-1H-pyrrolo[2,3-b]pyridin-4-yl]phenoxy]-N,N-dimethylethanamine
PubChem CID138603987
Molecular FormulaC33H33FN8O2
Molecular Weight592.68 g/mol
Exact Mass592.27
IUPAC Name2-[3-fluoro-5-[2-[5-(5-piperidin-4-yloxy-3-pyridinyl)-2H-pyrazolo[3,4-b]pyridin-3-yl]-1H-pyrrolo[2,3-b]pyridin-4-yl]phenoxy]-N,N-dimethylethanamine
SMILESCN(C)CCOc1cc(F)cc(-c2ccnc3[nH]c(-c4[nH]nc5ncc(-c6cncc(OC7CCNCC7)c6)cc45)cc23)c1
InChIInChI=1S/C33H33FN8O2/c1-42(2)9-10-43-25-12-20(11-23(34)15-25)27-5-8-37-32-28(27)16-30(39-32)31-29-14-22(18-38-33(29)41-40-31)21-13-26(19-36-17-21)44-24-3-6-35-7-4-24/h5,8,11-19,24,35H,3-4,6-7,9-10H2,1-2H3,(H,37,39)(H,38,40,41)
InChIKeyCSGZOQFYMCAKIB-UHFFFAOYSA-N
XLogP5.44
TPSA116.87 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500592.68
LogP ≤ 55.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 2-[3-fluoro-5-[2-[5-(5-piperidin-4-yloxy-3-pyridinyl)-2H-pyrazolo[3,4-b]pyridin-3-yl]-1H-pyrrolo[2,3-b]pyridin-4-yl]phenoxy]-N,N-dimethylethanamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[3-fluoro-5-[2-[5-(5-piperidin-4-yloxy-3-pyridinyl)-2H-pyrazolo[3,4-b]pyridin-3-yl]-1H-pyrrolo[2,3-b]pyridin-4-yl]phenoxy]-N,N-dimethylethanamine?
The IUPAC name of 2-[3-fluoro-5-[2-[5-(5-piperidin-4-yloxy-3-pyridinyl)-2H-pyrazolo[3,4-b]pyridin-3-yl]-1H-pyrrolo[2,3-b]pyridin-4-yl]phenoxy]-N,N-dimethylethanamine (CID 138603987) is 2-[3-fluoro-5-[2-[5-(5-piperidin-4-yloxy-3-pyridinyl)-2H-pyrazolo[3,4-b]pyridin-3-yl]-1H-pyrrolo[2,3-b]pyridin-4-yl]phenoxy]-N,N-dimethylethanamine.
What is the SMILES notation for 2-[3-fluoro-5-[2-[5-(5-piperidin-4-yloxy-3-pyridinyl)-2H-pyrazolo[3,4-b]pyridin-3-yl]-1H-pyrrolo[2,3-b]pyridin-4-yl]phenoxy]-N,N-dimethylethanamine?
The canonical SMILES for 2-[3-fluoro-5-[2-[5-(5-piperidin-4-yloxy-3-pyridinyl)-2H-pyrazolo[3,4-b]pyridin-3-yl]-1H-pyrrolo[2,3-b]pyridin-4-yl]phenoxy]-N,N-dimethylethanamine is CN(C)CCOc1cc(F)cc(-c2ccnc3[nH]c(-c4[nH]nc5ncc(-c6cncc(OC7CCNCC7)c6)cc45)cc23)c1.
What is the InChIKey of 2-[3-fluoro-5-[2-[5-(5-piperidin-4-yloxy-3-pyridinyl)-2H-pyrazolo[3,4-b]pyridin-3-yl]-1H-pyrrolo[2,3-b]pyridin-4-yl]phenoxy]-N,N-dimethylethanamine?
The InChIKey is CSGZOQFYMCAKIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H33FN8O2/c1-42(2)9-10-43-25-12-20(11-23(34)15-25)27-5-8-37-32-28(27)16-30(39-32)31-29-14-22(18-38-33(29)41-40-31)21-13-26(19-36-17-21)44-24-3-6-35-7-4-24/h5,8,11-19,24,35H,3-4,6-7,9-10H2,1-2H3,(H,37,39)(H,38,40,41).
What are the key properties of 2-[3-fluoro-5-[2-[5-(5-piperidin-4-yloxy-3-pyridinyl)-2H-pyrazolo[3,4-b]pyridin-3-yl]-1H-pyrrolo[2,3-b]pyridin-4-yl]phenoxy]-N,N-dimethylethanamine?
2-[3-fluoro-5-[2-[5-(5-piperidin-4-yloxy-3-pyridinyl)-2H-pyrazolo[3,4-b]pyridin-3-yl]-1H-pyrrolo[2,3-b]pyridin-4-yl]phenoxy]-N,N-dimethylethanamine has a molecular weight of 592.68 g/mol, XLogP of 5.44, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-fluoro-5-[2-[5-(5-piperidin-4-yloxy-3-pyridinyl)-2H-pyrazolo[3,4-b]pyridin-3-yl]-1H-pyrrolo[2,3-b]pyridin-4-yl]phenoxy]-N,N-dimethylethanamine is sourced from PubChem (CID 138603987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).