7-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-2-[5-[5-(piperidin-1-ylmethyl)-3-pyridinyl]-1H-indazol-3-yl]-1H-imidazo[4,5-b]pyridine

C36H37FN8O — CID 137135599

IUPAC7-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-2-[5-[5-(piperidin-1-ylmethyl)-3-pyridinyl]-1H-indazol-3-yl]-1H-imidazo[4,5-b]pyridine
SMILESFc1cc(OCCN2CCCC2)cc(-c2ccnc3nc(-c4n[nH]c5ccc(-c6cncc(CN7CCCCC7)c6)cc45)[nH]c23)c1
InChIInChI=1S/C36H37FN8O/c37-28-17-26(18-29(20-28)46-15-14-44-10-4-5-11-44)30-8-9-39-35-33(30)40-36(41-35)34-31-19-25(6-7-32(31)42-43-34)27-16-24(21-38-22-27)23-45-12-2-1-3-13-45/h6-9,16-22H,1-5,10-15,23H2,(H,42,43)(H,39,40,41)
InChIKeyCRUGXOZSMTXXLT-UHFFFAOYSA-N
MW616.75 g/mol
LogP6.83
Rot. Bonds9

About 7-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-2-[5-[5-(piperidin-1-ylmethyl)-3-pyridinyl]-1H-indazol-3-yl]-1H-imidazo[4,5-b]pyridine

7-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-2-[5-[5-(piperidin-1-ylmethyl)-3-pyridinyl]-1H-indazol-3-yl]-1H-imidazo[4,5-b]pyridine (PubChem CID 137135599) has the molecular formula C36H37FN8O and a molecular weight of 616.75 g/mol. Its IUPAC name is 7-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-2-[5-[5-(piperidin-1-ylmethyl)-3-pyridinyl]-1H-indazol-3-yl]-1H-imidazo[4,5-b]pyridine.

Molecular Properties

Compound Name7-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-2-[5-[5-(piperidin-1-ylmethyl)-3-pyridinyl]-1H-indazol-3-yl]-1H-imidazo[4,5-b]pyridine
PubChem CID137135599
Molecular FormulaC36H37FN8O
Molecular Weight616.75 g/mol
Exact Mass616.31
IUPAC Name7-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-2-[5-[5-(piperidin-1-ylmethyl)-3-pyridinyl]-1H-indazol-3-yl]-1H-imidazo[4,5-b]pyridine
SMILESFc1cc(OCCN2CCCC2)cc(-c2ccnc3nc(-c4n[nH]c5ccc(-c6cncc(CN7CCCCC7)c6)cc45)[nH]c23)c1
InChIInChI=1S/C36H37FN8O/c37-28-17-26(18-29(20-28)46-15-14-44-10-4-5-11-44)30-8-9-39-35-33(30)40-36(41-35)34-31-19-25(6-7-32(31)42-43-34)27-16-24(21-38-22-27)23-45-12-2-1-3-13-45/h6-9,16-22H,1-5,10-15,23H2,(H,42,43)(H,39,40,41)
InChIKeyCRUGXOZSMTXXLT-UHFFFAOYSA-N
XLogP6.83
TPSA98.85 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500616.75
LogP ≤ 56.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 7-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-2-[5-[5-(piperidin-1-ylmethyl)-3-pyridinyl]-1H-indazol-3-yl]-1H-imidazo[4,5-b]pyridine?
The IUPAC name of 7-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-2-[5-[5-(piperidin-1-ylmethyl)-3-pyridinyl]-1H-indazol-3-yl]-1H-imidazo[4,5-b]pyridine (CID 137135599) is 7-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-2-[5-[5-(piperidin-1-ylmethyl)-3-pyridinyl]-1H-indazol-3-yl]-1H-imidazo[4,5-b]pyridine.
What is the SMILES notation for 7-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-2-[5-[5-(piperidin-1-ylmethyl)-3-pyridinyl]-1H-indazol-3-yl]-1H-imidazo[4,5-b]pyridine?
The canonical SMILES for 7-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-2-[5-[5-(piperidin-1-ylmethyl)-3-pyridinyl]-1H-indazol-3-yl]-1H-imidazo[4,5-b]pyridine is Fc1cc(OCCN2CCCC2)cc(-c2ccnc3nc(-c4n[nH]c5ccc(-c6cncc(CN7CCCCC7)c6)cc45)[nH]c23)c1.
What is the InChIKey of 7-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-2-[5-[5-(piperidin-1-ylmethyl)-3-pyridinyl]-1H-indazol-3-yl]-1H-imidazo[4,5-b]pyridine?
The InChIKey is CRUGXOZSMTXXLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H37FN8O/c37-28-17-26(18-29(20-28)46-15-14-44-10-4-5-11-44)30-8-9-39-35-33(30)40-36(41-35)34-31-19-25(6-7-32(31)42-43-34)27-16-24(21-38-22-27)23-45-12-2-1-3-13-45/h6-9,16-22H,1-5,10-15,23H2,(H,42,43)(H,39,40,41).
What are the key properties of 7-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-2-[5-[5-(piperidin-1-ylmethyl)-3-pyridinyl]-1H-indazol-3-yl]-1H-imidazo[4,5-b]pyridine?
7-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-2-[5-[5-(piperidin-1-ylmethyl)-3-pyridinyl]-1H-indazol-3-yl]-1H-imidazo[4,5-b]pyridine has a molecular weight of 616.75 g/mol, XLogP of 6.83, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-2-[5-[5-(piperidin-1-ylmethyl)-3-pyridinyl]-1H-indazol-3-yl]-1H-imidazo[4,5-b]pyridine is sourced from PubChem (CID 137135599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).