3-[4-[(1Z)-1-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]buta-1,3-dienyl]-5-methyl-1H-pyrrol-2-yl]-5-(1,2,3,6-tetrahydropyridin-4-yl)-1H-pyrazolo[3,4-c]pyridine

C32H35FN6O — CID 137033133

IUPAC3-[4-[(1Z)-1-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]buta-1,3-dienyl]-5-methyl-1H-pyrrol-2-yl]-5-(1,2,3,6-tetrahydropyridin-4-yl)-1H-pyrazolo[3,4-c]pyridine
SMILESC=C/C=C(/c1cc(F)cc(OCCN2CCCC2)c1)c1cc(-c2n[nH]c3cnc(C4=CCNCC4)cc23)[nH]c1C
InChIInChI=1S/C32H35FN6O/c1-3-6-26(23-15-24(33)17-25(16-23)40-14-13-39-11-4-5-12-39)27-18-30(36-21(27)2)32-28-19-29(22-7-9-34-10-8-22)35-20-31(28)37-38-32/h3,6-7,15-20,34,36H,1,4-5,8-14H2,2H3,(H,37,38)/b26-6-
InChIKeyNCPWJFODXLRZAV-RROVHIOVSA-N
MW538.67 g/mol
LogP5.87
Rot. Bonds9

About 3-[4-[(1Z)-1-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]buta-1,3-dienyl]-5-methyl-1H-pyrrol-2-yl]-5-(1,2,3,6-tetrahydropyridin-4-yl)-1H-pyrazolo[3,4-c]pyridine

3-[4-[(1Z)-1-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]buta-1,3-dienyl]-5-methyl-1H-pyrrol-2-yl]-5-(1,2,3,6-tetrahydropyridin-4-yl)-1H-pyrazolo[3,4-c]pyridine (PubChem CID 137033133) has the molecular formula C32H35FN6O and a molecular weight of 538.67 g/mol. Its IUPAC name is 3-[4-[(1Z)-1-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]buta-1,3-dienyl]-5-methyl-1H-pyrrol-2-yl]-5-(1,2,3,6-tetrahydropyridin-4-yl)-1H-pyrazolo[3,4-c]pyridine.

Molecular Properties

Compound Name3-[4-[(1Z)-1-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]buta-1,3-dienyl]-5-methyl-1H-pyrrol-2-yl]-5-(1,2,3,6-tetrahydropyridin-4-yl)-1H-pyrazolo[3,4-c]pyridine
PubChem CID137033133
Molecular FormulaC32H35FN6O
Molecular Weight538.67 g/mol
Exact Mass538.29
IUPAC Name3-[4-[(1Z)-1-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]buta-1,3-dienyl]-5-methyl-1H-pyrrol-2-yl]-5-(1,2,3,6-tetrahydropyridin-4-yl)-1H-pyrazolo[3,4-c]pyridine
SMILESC=C/C=C(/c1cc(F)cc(OCCN2CCCC2)c1)c1cc(-c2n[nH]c3cnc(C4=CCNCC4)cc23)[nH]c1C
InChIInChI=1S/C32H35FN6O/c1-3-6-26(23-15-24(33)17-25(16-23)40-14-13-39-11-4-5-12-39)27-18-30(36-21(27)2)32-28-19-29(22-7-9-34-10-8-22)35-20-31(28)37-38-32/h3,6-7,15-20,34,36H,1,4-5,8-14H2,2H3,(H,37,38)/b26-6-
InChIKeyNCPWJFODXLRZAV-RROVHIOVSA-N
XLogP5.87
TPSA81.86 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.67
LogP ≤ 55.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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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]-5-methyl-1H-pyrrol-2-yl]-5-(1,2,3,6-tetrahydropyridin-4-yl)-1H-pyrazolo[3,4-c]pyridine?
The IUPAC name of 3-[4-[(1Z)-1-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]buta-1,3-dienyl]-5-methyl-1H-pyrrol-2-yl]-5-(1,2,3,6-tetrahydropyridin-4-yl)-1H-pyrazolo[3,4-c]pyridine (CID 137033133) is 3-[4-[(1Z)-1-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]buta-1,3-dienyl]-5-methyl-1H-pyrrol-2-yl]-5-(1,2,3,6-tetrahydropyridin-4-yl)-1H-pyrazolo[3,4-c]pyridine.
What is the SMILES notation for 3-[4-[(1Z)-1-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]buta-1,3-dienyl]-5-methyl-1H-pyrrol-2-yl]-5-(1,2,3,6-tetrahydropyridin-4-yl)-1H-pyrazolo[3,4-c]pyridine?
The canonical SMILES for 3-[4-[(1Z)-1-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]buta-1,3-dienyl]-5-methyl-1H-pyrrol-2-yl]-5-(1,2,3,6-tetrahydropyridin-4-yl)-1H-pyrazolo[3,4-c]pyridine is C=C/C=C(/c1cc(F)cc(OCCN2CCCC2)c1)c1cc(-c2n[nH]c3cnc(C4=CCNCC4)cc23)[nH]c1C.
What is the InChIKey of 3-[4-[(1Z)-1-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]buta-1,3-dienyl]-5-methyl-1H-pyrrol-2-yl]-5-(1,2,3,6-tetrahydropyridin-4-yl)-1H-pyrazolo[3,4-c]pyridine?
The InChIKey is NCPWJFODXLRZAV-RROVHIOVSA-N. The full InChI is InChI=1S/C32H35FN6O/c1-3-6-26(23-15-24(33)17-25(16-23)40-14-13-39-11-4-5-12-39)27-18-30(36-21(27)2)32-28-19-29(22-7-9-34-10-8-22)35-20-31(28)37-38-32/h3,6-7,15-20,34,36H,1,4-5,8-14H2,2H3,(H,37,38)/b26-6-.
What are the key properties of 3-[4-[(1Z)-1-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]buta-1,3-dienyl]-5-methyl-1H-pyrrol-2-yl]-5-(1,2,3,6-tetrahydropyridin-4-yl)-1H-pyrazolo[3,4-c]pyridine?
3-[4-[(1Z)-1-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]buta-1,3-dienyl]-5-methyl-1H-pyrrol-2-yl]-5-(1,2,3,6-tetrahydropyridin-4-yl)-1H-pyrazolo[3,4-c]pyridine has a molecular weight of 538.67 g/mol, XLogP of 5.87, 9 rotatable bonds, 3 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]-5-methyl-1H-pyrrol-2-yl]-5-(1,2,3,6-tetrahydropyridin-4-yl)-1H-pyrazolo[3,4-c]pyridine is sourced from PubChem (CID 137033133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).