3-[4-[(1Z)-1-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]buta-1,3-dienyl]-1H-pyrrol-2-yl]-5-(3-phenylmethoxyphenyl)-1H-pyrazolo[4,3-b]pyridine

C39H36FN5O2 — CID 137033240

IUPAC3-[4-[(1Z)-1-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]buta-1,3-dienyl]-1H-pyrrol-2-yl]-5-(3-phenylmethoxyphenyl)-1H-pyrazolo[4,3-b]pyridine
SMILESC=C/C=C(/c1cc(F)cc(OCCN2CCCC2)c1)c1c[nH]c(-c2n[nH]c3ccc(-c4cccc(OCc5ccccc5)c4)nc23)c1
InChIInChI=1S/C39H36FN5O2/c1-2-9-34(29-20-31(40)24-33(22-29)46-19-18-45-16-6-7-17-45)30-23-37(41-25-30)39-38-36(43-44-39)15-14-35(42-38)28-12-8-13-32(21-28)47-26-27-10-4-3-5-11-27/h2-5,8-15,20-25,41H,1,6-7,16-19,26H2,(H,43,44)/b34-9-
InChIKeyLABUOIHYFWVSEM-BHWJIPFMSA-N
MW625.75 g/mol
LogP8.43
Rot. Bonds12

About 3-[4-[(1Z)-1-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]buta-1,3-dienyl]-1H-pyrrol-2-yl]-5-(3-phenylmethoxyphenyl)-1H-pyrazolo[4,3-b]pyridine

3-[4-[(1Z)-1-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]buta-1,3-dienyl]-1H-pyrrol-2-yl]-5-(3-phenylmethoxyphenyl)-1H-pyrazolo[4,3-b]pyridine (PubChem CID 137033240) has the molecular formula C39H36FN5O2 and a molecular weight of 625.75 g/mol. Its IUPAC name is 3-[4-[(1Z)-1-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]buta-1,3-dienyl]-1H-pyrrol-2-yl]-5-(3-phenylmethoxyphenyl)-1H-pyrazolo[4,3-b]pyridine.

Molecular Properties

Compound Name3-[4-[(1Z)-1-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]buta-1,3-dienyl]-1H-pyrrol-2-yl]-5-(3-phenylmethoxyphenyl)-1H-pyrazolo[4,3-b]pyridine
PubChem CID137033240
Molecular FormulaC39H36FN5O2
Molecular Weight625.75 g/mol
Exact Mass625.29
IUPAC Name3-[4-[(1Z)-1-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]buta-1,3-dienyl]-1H-pyrrol-2-yl]-5-(3-phenylmethoxyphenyl)-1H-pyrazolo[4,3-b]pyridine
SMILESC=C/C=C(/c1cc(F)cc(OCCN2CCCC2)c1)c1c[nH]c(-c2n[nH]c3ccc(-c4cccc(OCc5ccccc5)c4)nc23)c1
InChIInChI=1S/C39H36FN5O2/c1-2-9-34(29-20-31(40)24-33(22-29)46-19-18-45-16-6-7-17-45)30-23-37(41-25-30)39-38-36(43-44-39)15-14-35(42-38)28-12-8-13-32(21-28)47-26-27-10-4-3-5-11-27/h2-5,8-15,20-25,41H,1,6-7,16-19,26H2,(H,43,44)/b34-9-
InChIKeyLABUOIHYFWVSEM-BHWJIPFMSA-N
XLogP8.43
TPSA79.06 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500625.75
LogP ≤ 58.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze 3-[4-[(1Z)-1-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]buta-1,3-dienyl]-1H-pyrrol-2-yl]-5-(3-phenylmethoxyphenyl)-1H-pyrazolo[4,3-b]pyridine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

CID 10172943
CID 10172943
CID 11327794
CID 11327794
CID 16040274
CID 16040274
CID 23647380
CID 23647380
CID 10126464
CID 10126464
CID 23647437
CID 23647437
CID 71253513
CID 71253513
CID 16731838
CID 16731838
CID 16731841
CID 16731841
CID 23647432
CID 23647432
CID 23647436
CID 23647436
CID 23647440
CID 23647440

Frequently Asked Questions

What is the IUPAC name of 3-[4-[(1Z)-1-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]buta-1,3-dienyl]-1H-pyrrol-2-yl]-5-(3-phenylmethoxyphenyl)-1H-pyrazolo[4,3-b]pyridine?
The IUPAC name of 3-[4-[(1Z)-1-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]buta-1,3-dienyl]-1H-pyrrol-2-yl]-5-(3-phenylmethoxyphenyl)-1H-pyrazolo[4,3-b]pyridine (CID 137033240) is 3-[4-[(1Z)-1-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]buta-1,3-dienyl]-1H-pyrrol-2-yl]-5-(3-phenylmethoxyphenyl)-1H-pyrazolo[4,3-b]pyridine.
What is the SMILES notation for 3-[4-[(1Z)-1-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]buta-1,3-dienyl]-1H-pyrrol-2-yl]-5-(3-phenylmethoxyphenyl)-1H-pyrazolo[4,3-b]pyridine?
The canonical SMILES for 3-[4-[(1Z)-1-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]buta-1,3-dienyl]-1H-pyrrol-2-yl]-5-(3-phenylmethoxyphenyl)-1H-pyrazolo[4,3-b]pyridine is C=C/C=C(/c1cc(F)cc(OCCN2CCCC2)c1)c1c[nH]c(-c2n[nH]c3ccc(-c4cccc(OCc5ccccc5)c4)nc23)c1.
What is the InChIKey of 3-[4-[(1Z)-1-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]buta-1,3-dienyl]-1H-pyrrol-2-yl]-5-(3-phenylmethoxyphenyl)-1H-pyrazolo[4,3-b]pyridine?
The InChIKey is LABUOIHYFWVSEM-BHWJIPFMSA-N. The full InChI is InChI=1S/C39H36FN5O2/c1-2-9-34(29-20-31(40)24-33(22-29)46-19-18-45-16-6-7-17-45)30-23-37(41-25-30)39-38-36(43-44-39)15-14-35(42-38)28-12-8-13-32(21-28)47-26-27-10-4-3-5-11-27/h2-5,8-15,20-25,41H,1,6-7,16-19,26H2,(H,43,44)/b34-9-.
What are the key properties of 3-[4-[(1Z)-1-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]buta-1,3-dienyl]-1H-pyrrol-2-yl]-5-(3-phenylmethoxyphenyl)-1H-pyrazolo[4,3-b]pyridine?
3-[4-[(1Z)-1-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]buta-1,3-dienyl]-1H-pyrrol-2-yl]-5-(3-phenylmethoxyphenyl)-1H-pyrazolo[4,3-b]pyridine has a molecular weight of 625.75 g/mol, XLogP of 8.43, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(1Z)-1-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]buta-1,3-dienyl]-1H-pyrrol-2-yl]-5-(3-phenylmethoxyphenyl)-1H-pyrazolo[4,3-b]pyridine is sourced from PubChem (CID 137033240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).