5-[3-[4-[(1Z)-1-[3-fluoro-5-[[[methyl(dimethylidene)-λ6-sulfanyl]amino]methyl]phenyl]buta-1,3-dienyl]-5-methyl-1H-pyrrol-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]-N-(4-methylpent-1-en-2-yl)pyridin-3-amine

C36H40FN7S — CID 145251955

IUPAC5-[3-[4-[(1Z)-1-[3-fluoro-5-[[[methyl(dimethylidene)-λ6-sulfanyl]amino]methyl]phenyl]buta-1,3-dienyl]-5-methyl-1H-pyrrol-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]-N-(4-methylpent-1-en-2-yl)pyridin-3-amine
SMILESC=C/C=C(/c1cc(F)cc(CNS(=C)(=C)C)c1)c1cc(-c2n[nH]c3ccc(-c4cncc(NC(=C)CC(C)C)c4)nc23)[nH]c1C
InChIInChI=1S/C36H40FN7S/c1-9-10-30(26-14-25(15-28(37)16-26)19-39-45(6,7)8)31-18-34(41-24(31)5)36-35-33(43-44-36)12-11-32(42-35)27-17-29(21-38-20-27)40-23(4)13-22(2)3/h9-12,14-18,20-22,39-41H,1,4,6-7,13,19H2,2-3,5,8H3,(H,43,44)/b30-10-
InChIKeyPWBNTGHVOBUMTO-TWUOJQIPSA-N
MW621.83 g/mol
LogP8.35
Rot. Bonds12

About 5-[3-[4-[(1Z)-1-[3-fluoro-5-[[[methyl(dimethylidene)-λ6-sulfanyl]amino]methyl]phenyl]buta-1,3-dienyl]-5-methyl-1H-pyrrol-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]-N-(4-methylpent-1-en-2-yl)pyridin-3-amine

5-[3-[4-[(1Z)-1-[3-fluoro-5-[[[methyl(dimethylidene)-λ6-sulfanyl]amino]methyl]phenyl]buta-1,3-dienyl]-5-methyl-1H-pyrrol-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]-N-(4-methylpent-1-en-2-yl)pyridin-3-amine (PubChem CID 145251955) has the molecular formula C36H40FN7S and a molecular weight of 621.83 g/mol. Its IUPAC name is 5-[3-[4-[(1Z)-1-[3-fluoro-5-[[[methyl(dimethylidene)-λ6-sulfanyl]amino]methyl]phenyl]buta-1,3-dienyl]-5-methyl-1H-pyrrol-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]-N-(4-methylpent-1-en-2-yl)pyridin-3-amine.

Molecular Properties

Compound Name5-[3-[4-[(1Z)-1-[3-fluoro-5-[[[methyl(dimethylidene)-λ6-sulfanyl]amino]methyl]phenyl]buta-1,3-dienyl]-5-methyl-1H-pyrrol-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]-N-(4-methylpent-1-en-2-yl)pyridin-3-amine
PubChem CID145251955
Molecular FormulaC36H40FN7S
Molecular Weight621.83 g/mol
Exact Mass621.30
IUPAC Name5-[3-[4-[(1Z)-1-[3-fluoro-5-[[[methyl(dimethylidene)-λ6-sulfanyl]amino]methyl]phenyl]buta-1,3-dienyl]-5-methyl-1H-pyrrol-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]-N-(4-methylpent-1-en-2-yl)pyridin-3-amine
SMILESC=C/C=C(/c1cc(F)cc(CNS(=C)(=C)C)c1)c1cc(-c2n[nH]c3ccc(-c4cncc(NC(=C)CC(C)C)c4)nc23)[nH]c1C
InChIInChI=1S/C36H40FN7S/c1-9-10-30(26-14-25(15-28(37)16-26)19-39-45(6,7)8)31-18-34(41-24(31)5)36-35-33(43-44-36)12-11-32(42-35)27-17-29(21-38-20-27)40-23(4)13-22(2)3/h9-12,14-18,20-22,39-41H,1,4,6-7,13,19H2,2-3,5,8H3,(H,43,44)/b30-10-
InChIKeyPWBNTGHVOBUMTO-TWUOJQIPSA-N
XLogP8.35
TPSA94.31 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500621.83
LogP ≤ 58.35
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 5-[3-[4-[(1Z)-1-[3-fluoro-5-[[[methyl(dimethylidene)-λ6-sulfanyl]amino]methyl]phenyl]buta-1,3-dienyl]-5-methyl-1H-pyrrol-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]-N-(4-methylpent-1-en-2-yl)pyridin-3-amine with MolForge

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Related Compounds

N-[3-fluoro-5-[(1Z)-1-[2-methyl-5-[5-[5-(4-methylpent-1-en-2-ylamino)-3-pyridinyl]-1H-pyrazolo[4,3-b]pyridin-3-yl]-1H-pyrrol-3-yl]buta-1,3-dienyl]phenyl]-N',N'-dimethylethane-1,2-diamine
CID 145251256
5-[3-[4-[3-fluoro-5-[[[methyl(dimethylidene)-λ6-sulfanyl]amino]methyl]phenyl]-1H-indol-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]-N-(3-methylbut-1-en-2-yl)pyridin-3-amine
CID 145250060
1-[3-fluoro-5-[(1Z)-1-[2-methyl-5-[(5E)-4-methylidene-5-[(E)-3-(1-methylpyrazol-4-yl)but-2-enylidene]-1H-pyrazol-3-yl]-1H-pyrrol-3-yl]buta-1,3-dienyl]phenyl]-N-[methyl(dimethylidene)-λ6-sulfanyl]methanamine
CID 145251659
N-[3-fluoro-5-[(1Z)-1-[5-methyl-2-[5-[5-(pent-1-en-2-ylamino)-3-pyridinyl]-1H-pyrazolo[4,3-b]pyridin-3-yl]-1H-imidazol-4-yl]buta-1,3-dienyl]phenyl]-N',N'-dimethylethane-1,2-diamine
CID 145253113
N-(1-cyclohexylethenyl)-5-[3-[5-methyl-4-[(1E)-1-thiophen-2-ylbuta-1,3-dienyl]-1H-pyrrol-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]pyridin-3-amine
CID 145251829
3-[4-[(1Z)-1-(3-fluoro-5-methylphenyl)buta-1,3-dienyl]-5-methyl-1H-pyrrol-2-yl]-5-(5-methyl-3-pyridinyl)-1H-indazole
CID 145253693
3-[5-methyl-4-[(1Z)-1-pyridin-4-ylbuta-1,3-dienyl]-1H-pyrrol-2-yl]-5-[5-(piperidin-1-ylmethyl)-3-pyridinyl]-1H-pyrazolo[4,3-b]pyridine
CID 137033228
N-(3,3-dimethylbut-1-en-2-yl)-5-[3-[4-[3-fluoro-5-[[[methyl(dimethylidene)-λ6-sulfanyl]amino]methyl]phenyl]-1H-benzimidazol-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]pyridin-3-amine
CID 145249525
N-[5-[3-[4-[3-fluoro-5-(methanesulfonamidomethyl)phenyl]-1H-pyrrolo[3,2-c]pyridin-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]-3-pyridinyl]-3-methylbutanamide
CID 137039450
N-but-1-en-2-yl-5-[3-[4-[(1E)-1-(5-fluorothiophen-2-yl)buta-1,3-dienyl]-5-methyl-1H-imidazol-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]pyridin-3-amine;ethane
CID 145253078
5-(5-ethyl-3-pyridinyl)-3-[5-methyl-4-[(1E)-1-thiophen-2-ylbuta-1,3-dienyl]-1H-pyrrol-2-yl]-1H-pyrazolo[4,3-b]pyridine
CID 145251729
5-[3-[4-[(1E)-1-(5-fluorothiophen-2-yl)buta-1,3-dienyl]-5-methyl-1H-pyrrol-2-yl]-1H-indazol-5-yl]-N-(3-phenylprop-1-en-2-yl)pyridin-3-amine
CID 145253795

Frequently Asked Questions

What is the IUPAC name of 5-[3-[4-[(1Z)-1-[3-fluoro-5-[[[methyl(dimethylidene)-λ6-sulfanyl]amino]methyl]phenyl]buta-1,3-dienyl]-5-methyl-1H-pyrrol-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]-N-(4-methylpent-1-en-2-yl)pyridin-3-amine?
The IUPAC name of 5-[3-[4-[(1Z)-1-[3-fluoro-5-[[[methyl(dimethylidene)-λ6-sulfanyl]amino]methyl]phenyl]buta-1,3-dienyl]-5-methyl-1H-pyrrol-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]-N-(4-methylpent-1-en-2-yl)pyridin-3-amine (CID 145251955) is 5-[3-[4-[(1Z)-1-[3-fluoro-5-[[[methyl(dimethylidene)-λ6-sulfanyl]amino]methyl]phenyl]buta-1,3-dienyl]-5-methyl-1H-pyrrol-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]-N-(4-methylpent-1-en-2-yl)pyridin-3-amine.
What is the SMILES notation for 5-[3-[4-[(1Z)-1-[3-fluoro-5-[[[methyl(dimethylidene)-λ6-sulfanyl]amino]methyl]phenyl]buta-1,3-dienyl]-5-methyl-1H-pyrrol-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]-N-(4-methylpent-1-en-2-yl)pyridin-3-amine?
The canonical SMILES for 5-[3-[4-[(1Z)-1-[3-fluoro-5-[[[methyl(dimethylidene)-λ6-sulfanyl]amino]methyl]phenyl]buta-1,3-dienyl]-5-methyl-1H-pyrrol-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]-N-(4-methylpent-1-en-2-yl)pyridin-3-amine is C=C/C=C(/c1cc(F)cc(CNS(=C)(=C)C)c1)c1cc(-c2n[nH]c3ccc(-c4cncc(NC(=C)CC(C)C)c4)nc23)[nH]c1C.
What is the InChIKey of 5-[3-[4-[(1Z)-1-[3-fluoro-5-[[[methyl(dimethylidene)-λ6-sulfanyl]amino]methyl]phenyl]buta-1,3-dienyl]-5-methyl-1H-pyrrol-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]-N-(4-methylpent-1-en-2-yl)pyridin-3-amine?
The InChIKey is PWBNTGHVOBUMTO-TWUOJQIPSA-N. The full InChI is InChI=1S/C36H40FN7S/c1-9-10-30(26-14-25(15-28(37)16-26)19-39-45(6,7)8)31-18-34(41-24(31)5)36-35-33(43-44-36)12-11-32(42-35)27-17-29(21-38-20-27)40-23(4)13-22(2)3/h9-12,14-18,20-22,39-41H,1,4,6-7,13,19H2,2-3,5,8H3,(H,43,44)/b30-10-.
What are the key properties of 5-[3-[4-[(1Z)-1-[3-fluoro-5-[[[methyl(dimethylidene)-λ6-sulfanyl]amino]methyl]phenyl]buta-1,3-dienyl]-5-methyl-1H-pyrrol-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]-N-(4-methylpent-1-en-2-yl)pyridin-3-amine?
5-[3-[4-[(1Z)-1-[3-fluoro-5-[[[methyl(dimethylidene)-λ6-sulfanyl]amino]methyl]phenyl]buta-1,3-dienyl]-5-methyl-1H-pyrrol-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]-N-(4-methylpent-1-en-2-yl)pyridin-3-amine has a molecular weight of 621.83 g/mol, XLogP of 8.35, 12 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-[4-[(1Z)-1-[3-fluoro-5-[[[methyl(dimethylidene)-λ6-sulfanyl]amino]methyl]phenyl]buta-1,3-dienyl]-5-methyl-1H-pyrrol-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]-N-(4-methylpent-1-en-2-yl)pyridin-3-amine is sourced from PubChem (CID 145251955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).