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

C35H30FN7O2 — CID 137038776

IUPAC2-[3-fluoro-5-[2-[5-(5-phenylmethoxy-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(OCc7ccccc7)c6)cc45)cc23)c1
InChIInChI=1S/C35H30FN7O2/c1-43(2)10-11-44-27-13-23(12-26(36)16-27)29-8-9-38-34-30(29)17-32(40-34)33-31-15-25(19-39-35(31)42-41-33)24-14-28(20-37-18-24)45-21-22-6-4-3-5-7-22/h3-9,12-20H,10-11,21H2,1-2H3,(H,38,40)(H,39,41,42)
InChIKeySWHQSKOTROMLBE-UHFFFAOYSA-N
MW599.67 g/mol
LogP6.89
Rot. Bonds10

About 2-[3-fluoro-5-[2-[5-(5-phenylmethoxy-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-phenylmethoxy-3-pyridinyl)-2H-pyrazolo[3,4-b]pyridin-3-yl]-1H-pyrrolo[2,3-b]pyridin-4-yl]phenoxy]-N,N-dimethylethanamine (PubChem CID 137038776) has the molecular formula C35H30FN7O2 and a molecular weight of 599.67 g/mol. Its IUPAC name is 2-[3-fluoro-5-[2-[5-(5-phenylmethoxy-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-phenylmethoxy-3-pyridinyl)-2H-pyrazolo[3,4-b]pyridin-3-yl]-1H-pyrrolo[2,3-b]pyridin-4-yl]phenoxy]-N,N-dimethylethanamine
PubChem CID137038776
Molecular FormulaC35H30FN7O2
Molecular Weight599.67 g/mol
Exact Mass599.24
IUPAC Name2-[3-fluoro-5-[2-[5-(5-phenylmethoxy-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(OCc7ccccc7)c6)cc45)cc23)c1
InChIInChI=1S/C35H30FN7O2/c1-43(2)10-11-44-27-13-23(12-26(36)16-27)29-8-9-38-34-30(29)17-32(40-34)33-31-15-25(19-39-35(31)42-41-33)24-14-28(20-37-18-24)45-21-22-6-4-3-5-7-22/h3-9,12-20H,10-11,21H2,1-2H3,(H,38,40)(H,39,41,42)
InChIKeySWHQSKOTROMLBE-UHFFFAOYSA-N
XLogP6.89
TPSA104.84 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500599.67
LogP ≤ 56.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[3-fluoro-5-[2-[5-(5-phenylmethoxy-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-phenylmethoxy-3-pyridinyl)-2H-pyrazolo[3,4-b]pyridin-3-yl]-1H-pyrrolo[2,3-b]pyridin-4-yl]phenoxy]-N,N-dimethylethanamine (CID 137038776) is 2-[3-fluoro-5-[2-[5-(5-phenylmethoxy-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-phenylmethoxy-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-phenylmethoxy-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(OCc7ccccc7)c6)cc45)cc23)c1.
What is the InChIKey of 2-[3-fluoro-5-[2-[5-(5-phenylmethoxy-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 SWHQSKOTROMLBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H30FN7O2/c1-43(2)10-11-44-27-13-23(12-26(36)16-27)29-8-9-38-34-30(29)17-32(40-34)33-31-15-25(19-39-35(31)42-41-33)24-14-28(20-37-18-24)45-21-22-6-4-3-5-7-22/h3-9,12-20H,10-11,21H2,1-2H3,(H,38,40)(H,39,41,42).
What are the key properties of 2-[3-fluoro-5-[2-[5-(5-phenylmethoxy-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-phenylmethoxy-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 599.67 g/mol, XLogP of 6.89, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-fluoro-5-[2-[5-(5-phenylmethoxy-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 137038776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).