(2E,4E)-N-(cyclopentylmethyl)-2-ethenyl-4-[3-[4-[3-fluoro-5-[[[methyl(dimethylidene)-λ6-sulfanyl]amino]methyl]phenyl]-1H-pyrrolo[2,3-c]pyridin-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]hexa-2,4-dien-1-amine

C37H42FN7S — CID 145254298

IUPAC(2E,4E)-N-(cyclopentylmethyl)-2-ethenyl-4-[3-[4-[3-fluoro-5-[[[methyl(dimethylidene)-λ6-sulfanyl]amino]methyl]phenyl]-1H-pyrrolo[2,3-c]pyridin-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]hexa-2,4-dien-1-amine
SMILESC=C/C(=C\C(=C/C)c1ccc2[nH]nc(-c3cc4c(-c5cc(F)cc(CNS(=C)(=C)C)c5)cncc4[nH]3)c2n1)CNCC1CCCC1
InChIInChI=1S/C37H42FN7S/c1-6-24(19-39-20-25-10-8-9-11-25)14-27(7-2)32-12-13-33-36(43-32)37(45-44-33)34-18-30-31(22-40-23-35(30)42-34)28-15-26(16-29(38)17-28)21-41-46(3,4)5/h6-7,12-18,22-23,25,39,41-42H,1,3-4,8-11,19-21H2,2,5H3,(H,44,45)/b24-14+,27-7+
InChIKeyHSNKFHFIVLDLIE-SFWXLOOASA-N
MW635.86 g/mol
LogP7.91
Rot. Bonds12

About (2E,4E)-N-(cyclopentylmethyl)-2-ethenyl-4-[3-[4-[3-fluoro-5-[[[methyl(dimethylidene)-λ6-sulfanyl]amino]methyl]phenyl]-1H-pyrrolo[2,3-c]pyridin-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]hexa-2,4-dien-1-amine

(2E,4E)-N-(cyclopentylmethyl)-2-ethenyl-4-[3-[4-[3-fluoro-5-[[[methyl(dimethylidene)-λ6-sulfanyl]amino]methyl]phenyl]-1H-pyrrolo[2,3-c]pyridin-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]hexa-2,4-dien-1-amine (PubChem CID 145254298) has the molecular formula C37H42FN7S and a molecular weight of 635.86 g/mol. Its IUPAC name is (2E,4E)-N-(cyclopentylmethyl)-2-ethenyl-4-[3-[4-[3-fluoro-5-[[[methyl(dimethylidene)-λ6-sulfanyl]amino]methyl]phenyl]-1H-pyrrolo[2,3-c]pyridin-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]hexa-2,4-dien-1-amine.

Molecular Properties

Compound Name(2E,4E)-N-(cyclopentylmethyl)-2-ethenyl-4-[3-[4-[3-fluoro-5-[[[methyl(dimethylidene)-λ6-sulfanyl]amino]methyl]phenyl]-1H-pyrrolo[2,3-c]pyridin-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]hexa-2,4-dien-1-amine
PubChem CID145254298
Molecular FormulaC37H42FN7S
Molecular Weight635.86 g/mol
Exact Mass635.32
IUPAC Name(2E,4E)-N-(cyclopentylmethyl)-2-ethenyl-4-[3-[4-[3-fluoro-5-[[[methyl(dimethylidene)-λ6-sulfanyl]amino]methyl]phenyl]-1H-pyrrolo[2,3-c]pyridin-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]hexa-2,4-dien-1-amine
SMILESC=C/C(=C\C(=C/C)c1ccc2[nH]nc(-c3cc4c(-c5cc(F)cc(CNS(=C)(=C)C)c5)cncc4[nH]3)c2n1)CNCC1CCCC1
InChIInChI=1S/C37H42FN7S/c1-6-24(19-39-20-25-10-8-9-11-25)14-27(7-2)32-12-13-33-36(43-32)37(45-44-33)34-18-30-31(22-40-23-35(30)42-34)28-15-26(16-29(38)17-28)21-41-46(3,4)5/h6-7,12-18,22-23,25,39,41-42H,1,3-4,8-11,19-21H2,2,5H3,(H,44,45)/b24-14+,27-7+
InChIKeyHSNKFHFIVLDLIE-SFWXLOOASA-N
XLogP7.91
TPSA94.31 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500635.86
LogP ≤ 57.91
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 (2E,4E)-N-(cyclopentylmethyl)-2-ethenyl-4-[3-[4-[3-fluoro-5-[[[methyl(dimethylidene)-λ6-sulfanyl]amino]methyl]phenyl]-1H-pyrrolo[2,3-c]pyridin-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]hexa-2,4-dien-1-amine with MolForge

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Related Compounds

(2E,4E)-N-benzyl-2-ethenyl-4-[3-[4-[3-fluoro-5-[[[methyl(dimethylidene)-λ6-sulfanyl]amino]methyl]phenyl]-1H-pyrrolo[2,3-c]pyridin-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]hexa-2,4-dien-1-amine
CID 145246270
5-[(2E,4Z)-5-ethylhepta-2,4,6-trien-3-yl]-3-[4-(3-fluorophenyl)-1H-pyrrolo[2,3-c]pyridin-2-yl]-1H-pyrazolo[4,3-b]pyridine
CID 145254288
(3E,5E)-N-(1-cyclohexylethenyl)-5-[3-[4-[3-fluoro-5-[[[methyl(dimethylidene)-λ6-sulfanyl]amino]methyl]phenyl]-1H-pyrrolo[2,3-c]pyridin-2-yl]-1H-indazol-5-yl]hepta-1,3,5-trien-3-amine
CID 145252768
(3E,5E)-N-(1-cyclohexylethenyl)-5-[3-[4-[3-fluoro-5-[[[methyl(dimethylidene)-λ6-sulfanyl]amino]methyl]phenyl]-1H-pyrrolo[3,2-c]pyridin-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]hepta-1,3,5-trien-3-amine
CID 145251247
(2E,4E)-N-(cyclopentylmethyl)-2-ethenyl-4-[3-[4-(5-methylthiophen-2-yl)-1H-indol-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]hexa-2,4-dien-1-amine
CID 145249891
5-[(2E,4E)-5-(piperidin-1-ylmethyl)hepta-2,4,6-trien-3-yl]-3-(4-pyridin-3-yl-1H-pyrrolo[2,3-c]pyridin-2-yl)-1H-pyrazolo[4,3-b]pyridine
CID 145254508
N-[3-[2-[5-[(2E,4E)-5-aminohepta-2,4,6-trien-3-yl]-1H-pyrazolo[4,3-b]pyridin-3-yl]-1H-pyrrolo[2,3-c]pyridin-4-yl]-5-fluorophenyl]-N',N'-dimethylethane-1,2-diamine
CID 145254363
5-[3-[4-[3-fluoro-5-[[[methyl(dimethylidene)-λ6-sulfanyl]amino]methyl]phenyl]-1H-pyrrolo[2,3-c]pyridin-2-yl]-1H-indazol-5-yl]-N-propan-2-ylpyridin-3-amine
CID 145252838
1-[3-fluoro-5-[2-[5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-1H-pyrazolo[4,3-b]pyridin-3-yl]-1H-indol-4-yl]phenyl]-N-[methyl(dimethylidene)-λ6-sulfanyl]methanamine
CID 145249879
N-[[3-[2-[5-[5-(dimethylamino)-3-pyridinyl]-1H-pyrazolo[4,3-b]pyridin-3-yl]-1H-pyrrolo[2,3-c]pyridin-4-yl]-5-fluorophenyl]methyl]methanesulfonamide
CID 137112853
(4E,6E)-6-[3-[4-(3-fluoro-5-methylphenyl)-1H-pyrrolo[2,3-c]pyridin-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]octa-4,6-dien-2-yn-4-amine
CID 145254429
5-[(2E,4E)-5-[(3,3-difluoropyrrolidin-1-yl)methyl]hepta-2,4,6-trien-3-yl]-3-(4-pyridin-3-yl-1H-pyrrolo[2,3-c]pyridin-2-yl)-1H-pyrazolo[4,3-b]pyridine
CID 154655034

Frequently Asked Questions

What is the IUPAC name of (2E,4E)-N-(cyclopentylmethyl)-2-ethenyl-4-[3-[4-[3-fluoro-5-[[[methyl(dimethylidene)-λ6-sulfanyl]amino]methyl]phenyl]-1H-pyrrolo[2,3-c]pyridin-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]hexa-2,4-dien-1-amine?
The IUPAC name of (2E,4E)-N-(cyclopentylmethyl)-2-ethenyl-4-[3-[4-[3-fluoro-5-[[[methyl(dimethylidene)-λ6-sulfanyl]amino]methyl]phenyl]-1H-pyrrolo[2,3-c]pyridin-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]hexa-2,4-dien-1-amine (CID 145254298) is (2E,4E)-N-(cyclopentylmethyl)-2-ethenyl-4-[3-[4-[3-fluoro-5-[[[methyl(dimethylidene)-λ6-sulfanyl]amino]methyl]phenyl]-1H-pyrrolo[2,3-c]pyridin-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]hexa-2,4-dien-1-amine.
What is the SMILES notation for (2E,4E)-N-(cyclopentylmethyl)-2-ethenyl-4-[3-[4-[3-fluoro-5-[[[methyl(dimethylidene)-λ6-sulfanyl]amino]methyl]phenyl]-1H-pyrrolo[2,3-c]pyridin-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]hexa-2,4-dien-1-amine?
The canonical SMILES for (2E,4E)-N-(cyclopentylmethyl)-2-ethenyl-4-[3-[4-[3-fluoro-5-[[[methyl(dimethylidene)-λ6-sulfanyl]amino]methyl]phenyl]-1H-pyrrolo[2,3-c]pyridin-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]hexa-2,4-dien-1-amine is C=C/C(=C\C(=C/C)c1ccc2[nH]nc(-c3cc4c(-c5cc(F)cc(CNS(=C)(=C)C)c5)cncc4[nH]3)c2n1)CNCC1CCCC1.
What is the InChIKey of (2E,4E)-N-(cyclopentylmethyl)-2-ethenyl-4-[3-[4-[3-fluoro-5-[[[methyl(dimethylidene)-λ6-sulfanyl]amino]methyl]phenyl]-1H-pyrrolo[2,3-c]pyridin-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]hexa-2,4-dien-1-amine?
The InChIKey is HSNKFHFIVLDLIE-SFWXLOOASA-N. The full InChI is InChI=1S/C37H42FN7S/c1-6-24(19-39-20-25-10-8-9-11-25)14-27(7-2)32-12-13-33-36(43-32)37(45-44-33)34-18-30-31(22-40-23-35(30)42-34)28-15-26(16-29(38)17-28)21-41-46(3,4)5/h6-7,12-18,22-23,25,39,41-42H,1,3-4,8-11,19-21H2,2,5H3,(H,44,45)/b24-14+,27-7+.
What are the key properties of (2E,4E)-N-(cyclopentylmethyl)-2-ethenyl-4-[3-[4-[3-fluoro-5-[[[methyl(dimethylidene)-λ6-sulfanyl]amino]methyl]phenyl]-1H-pyrrolo[2,3-c]pyridin-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]hexa-2,4-dien-1-amine?
(2E,4E)-N-(cyclopentylmethyl)-2-ethenyl-4-[3-[4-[3-fluoro-5-[[[methyl(dimethylidene)-λ6-sulfanyl]amino]methyl]phenyl]-1H-pyrrolo[2,3-c]pyridin-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]hexa-2,4-dien-1-amine has a molecular weight of 635.86 g/mol, XLogP of 7.91, 12 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4E)-N-(cyclopentylmethyl)-2-ethenyl-4-[3-[4-[3-fluoro-5-[[[methyl(dimethylidene)-λ6-sulfanyl]amino]methyl]phenyl]-1H-pyrrolo[2,3-c]pyridin-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]hexa-2,4-dien-1-amine is sourced from PubChem (CID 145254298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).