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

C35H35FN8O — CID 136937092

IUPAC4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-2-[5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-1H-indazol-3-yl]-1H-imidazo[4,5-c]pyridine
SMILESFc1cc(OCCN2CCCC2)cc(-c2nccc3[nH]c(-c4n[nH]c5ccc(-c6cncc(CN7CCCC7)c6)cc45)nc23)c1
InChIInChI=1S/C35H35FN8O/c36-27-16-25(17-28(19-27)45-14-13-43-9-1-2-10-43)32-34-31(7-8-38-32)39-35(40-34)33-29-18-24(5-6-30(29)41-42-33)26-15-23(20-37-21-26)22-44-11-3-4-12-44/h5-8,15-21H,1-4,9-14,22H2,(H,39,40)(H,41,42)
InChIKeyZNRWRXLQJXPCFP-UHFFFAOYSA-N
MW602.72 g/mol
LogP6.44
Rot. Bonds9

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

4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-2-[5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-1H-indazol-3-yl]-1H-imidazo[4,5-c]pyridine (PubChem CID 136937092) has the molecular formula C35H35FN8O and a molecular weight of 602.72 g/mol. Its IUPAC name is 4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-2-[5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-1H-indazol-3-yl]-1H-imidazo[4,5-c]pyridine.

Molecular Properties

Compound Name4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-2-[5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-1H-indazol-3-yl]-1H-imidazo[4,5-c]pyridine
PubChem CID136937092
Molecular FormulaC35H35FN8O
Molecular Weight602.72 g/mol
Exact Mass602.29
IUPAC Name4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-2-[5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-1H-indazol-3-yl]-1H-imidazo[4,5-c]pyridine
SMILESFc1cc(OCCN2CCCC2)cc(-c2nccc3[nH]c(-c4n[nH]c5ccc(-c6cncc(CN7CCCC7)c6)cc45)nc23)c1
InChIInChI=1S/C35H35FN8O/c36-27-16-25(17-28(19-27)45-14-13-43-9-1-2-10-43)32-34-31(7-8-38-32)39-35(40-34)33-29-18-24(5-6-30(29)41-42-33)26-15-23(20-37-21-26)22-44-11-3-4-12-44/h5-8,15-21H,1-4,9-14,22H2,(H,39,40)(H,41,42)
InChIKeyZNRWRXLQJXPCFP-UHFFFAOYSA-N
XLogP6.44
TPSA98.85 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500602.72
LogP ≤ 56.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-2-[5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-1H-indazol-3-yl]-1H-imidazo[4,5-c]pyridine?
The IUPAC name of 4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-2-[5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-1H-indazol-3-yl]-1H-imidazo[4,5-c]pyridine (CID 136937092) is 4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-2-[5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-1H-indazol-3-yl]-1H-imidazo[4,5-c]pyridine.
What is the SMILES notation for 4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-2-[5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-1H-indazol-3-yl]-1H-imidazo[4,5-c]pyridine?
The canonical SMILES for 4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-2-[5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-1H-indazol-3-yl]-1H-imidazo[4,5-c]pyridine is Fc1cc(OCCN2CCCC2)cc(-c2nccc3[nH]c(-c4n[nH]c5ccc(-c6cncc(CN7CCCC7)c6)cc45)nc23)c1.
What is the InChIKey of 4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-2-[5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-1H-indazol-3-yl]-1H-imidazo[4,5-c]pyridine?
The InChIKey is ZNRWRXLQJXPCFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H35FN8O/c36-27-16-25(17-28(19-27)45-14-13-43-9-1-2-10-43)32-34-31(7-8-38-32)39-35(40-34)33-29-18-24(5-6-30(29)41-42-33)26-15-23(20-37-21-26)22-44-11-3-4-12-44/h5-8,15-21H,1-4,9-14,22H2,(H,39,40)(H,41,42).
What are the key properties of 4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-2-[5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-1H-indazol-3-yl]-1H-imidazo[4,5-c]pyridine?
4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-2-[5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-1H-indazol-3-yl]-1H-imidazo[4,5-c]pyridine has a molecular weight of 602.72 g/mol, XLogP of 6.44, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-2-[5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-1H-indazol-3-yl]-1H-imidazo[4,5-c]pyridine is sourced from PubChem (CID 136937092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).