5-[(E,4E)-4-[4-methylidene-3-[4-(5-prop-1-en-2-ylthiophen-2-yl)-1H-pyrrolo[2,3-c]pyridin-2-yl]-1H-pyrazol-5-ylidene]but-2-en-2-yl]-N-(3-piperidin-4-ylprop-1-en-2-yl)pyridin-3-amine

C35H37N7S — CID 145254456

IUPAC5-[(E,4E)-4-[4-methylidene-3-[4-(5-prop-1-en-2-ylthiophen-2-yl)-1H-pyrrolo[2,3-c]pyridin-2-yl]-1H-pyrazol-5-ylidene]but-2-en-2-yl]-N-(3-piperidin-4-ylprop-1-en-2-yl)pyridin-3-amine
SMILESC=C(CC1CCNCC1)Nc1cncc(/C(C)=C/C=c2/[nH]nc(-c3cc4c(-c5ccc(C(=C)C)s5)cncc4[nH]3)c2=C)c1
InChIInChI=1S/C35H37N7S/c1-21(2)33-8-9-34(43-33)29-19-38-20-32-28(29)16-31(40-32)35-24(5)30(41-42-35)7-6-22(3)26-15-27(18-37-17-26)39-23(4)14-25-10-12-36-13-11-25/h6-9,15-20,25,36,39-41H,1,4-5,10-14H2,2-3H3/b22-6+,30-7+
InChIKeyUDPGCXNNNXPJAK-AEWUPNCMSA-N
MW587.80 g/mol
LogP6.72
Rot. Bonds9

About 5-[(E,4E)-4-[4-methylidene-3-[4-(5-prop-1-en-2-ylthiophen-2-yl)-1H-pyrrolo[2,3-c]pyridin-2-yl]-1H-pyrazol-5-ylidene]but-2-en-2-yl]-N-(3-piperidin-4-ylprop-1-en-2-yl)pyridin-3-amine

5-[(E,4E)-4-[4-methylidene-3-[4-(5-prop-1-en-2-ylthiophen-2-yl)-1H-pyrrolo[2,3-c]pyridin-2-yl]-1H-pyrazol-5-ylidene]but-2-en-2-yl]-N-(3-piperidin-4-ylprop-1-en-2-yl)pyridin-3-amine (PubChem CID 145254456) has the molecular formula C35H37N7S and a molecular weight of 587.80 g/mol. Its IUPAC name is 5-[(E,4E)-4-[4-methylidene-3-[4-(5-prop-1-en-2-ylthiophen-2-yl)-1H-pyrrolo[2,3-c]pyridin-2-yl]-1H-pyrazol-5-ylidene]but-2-en-2-yl]-N-(3-piperidin-4-ylprop-1-en-2-yl)pyridin-3-amine.

Molecular Properties

Compound Name5-[(E,4E)-4-[4-methylidene-3-[4-(5-prop-1-en-2-ylthiophen-2-yl)-1H-pyrrolo[2,3-c]pyridin-2-yl]-1H-pyrazol-5-ylidene]but-2-en-2-yl]-N-(3-piperidin-4-ylprop-1-en-2-yl)pyridin-3-amine
PubChem CID145254456
Molecular FormulaC35H37N7S
Molecular Weight587.80 g/mol
Exact Mass587.28
IUPAC Name5-[(E,4E)-4-[4-methylidene-3-[4-(5-prop-1-en-2-ylthiophen-2-yl)-1H-pyrrolo[2,3-c]pyridin-2-yl]-1H-pyrazol-5-ylidene]but-2-en-2-yl]-N-(3-piperidin-4-ylprop-1-en-2-yl)pyridin-3-amine
SMILESC=C(CC1CCNCC1)Nc1cncc(/C(C)=C/C=c2/[nH]nc(-c3cc4c(-c5ccc(C(=C)C)s5)cncc4[nH]3)c2=C)c1
InChIInChI=1S/C35H37N7S/c1-21(2)33-8-9-34(43-33)29-19-38-20-32-28(29)16-31(40-32)35-24(5)30(41-42-35)7-6-22(3)26-15-27(18-37-17-26)39-23(4)14-25-10-12-36-13-11-25/h6-9,15-20,25,36,39-41H,1,4-5,10-14H2,2-3H3/b22-6+,30-7+
InChIKeyUDPGCXNNNXPJAK-AEWUPNCMSA-N
XLogP6.72
TPSA94.31 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500587.80
LogP ≤ 56.72
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze 5-[(E,4E)-4-[4-methylidene-3-[4-(5-prop-1-en-2-ylthiophen-2-yl)-1H-pyrrolo[2,3-c]pyridin-2-yl]-1H-pyrazol-5-ylidene]but-2-en-2-yl]-N-(3-piperidin-4-ylprop-1-en-2-yl)pyridin-3-amine with MolForge

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Related Compounds

2-N-[5-[(E,4E)-4-[3-[4-(5-fluorothiophen-2-yl)-1H-pyrrolo[2,3-c]pyridin-2-yl]-4-methylidene-1H-pyrazol-5-ylidene]but-2-en-2-yl]-3-pyridinyl]-1-N,1-N-dimethylprop-2-ene-1,2-diamine
CID 145254386
N-(3-cyclohexylprop-1-en-2-yl)-5-[(E,4E)-4-[3-[4-[3-[3-(dimethylamino)propyl]-5-fluorophenyl]-1H-pyrrolo[2,3-c]pyridin-2-yl]-4-methylidene-1H-pyrazol-5-ylidene]but-2-en-2-yl]pyridin-3-amine
CID 145254360
N-(4,4-dimethylpent-1-en-2-yl)-5-[(E,4E)-4-[3-[4-(3-fluoro-5-methylphenyl)-1H-pyrrolo[2,3-c]pyridin-2-yl]-4-methylidene-1H-pyrazol-5-ylidene]but-2-en-2-yl]pyridin-3-amine
CID 145254284
1-N,1-N-dimethyl-2-N-[5-[(E,4E)-4-[4-methylidene-3-(4-pyridin-2-yl-1H-pyrrolo[3,2-c]pyridin-2-yl)-1H-pyrazol-5-ylidene]but-2-en-2-yl]-3-pyridinyl]prop-2-ene-1,2-diamine
CID 145250924
5-[(3E)-3-[(5E)-5-ethylidene-3-(4-piperidin-1-yl-1H-pyrrolo[2,3-c]pyridin-2-yl)-1H-pyrazol-4-ylidene]prop-1-en-2-yl]-N-(3-piperidin-4-ylprop-1-en-2-yl)pyridin-3-amine
CID 145246264
N-(3-cyclohexylprop-1-en-2-yl)-5-[(E,4E)-4-[4-methylidene-3-[5-methyl-4-[(1Z)-1-pyridin-3-ylbuta-1,3-dienyl]-1H-imidazol-2-yl]-1H-pyrazol-5-ylidene]but-2-en-2-yl]pyridin-3-amine;ethane
CID 145252916
5-[(E,4E)-4-[3-[1-[3-[3-fluoro-5-(methylaminomethyl)phenyl]-2-methylanilino]ethenyl]-4-methylidene-1H-pyrazol-5-ylidene]but-2-en-2-yl]-N-(3-piperidin-4-ylprop-1-en-2-yl)pyridin-3-amine
CID 126558979
2-piperidin-4-yl-N-[5-[3-(4-thiophen-2-yl-1H-pyrrolo[2,3-c]pyridin-2-yl)-1H-pyrazolo[4,3-b]pyridin-5-yl]-3-pyridinyl]acetamide
CID 137112817
4-(3-fluorophenyl)-2-[(5E)-4-methylidene-5-[(E)-3-(1,2,3,6-tetrahydropyridin-4-yl)but-2-enylidene]-1H-pyrazol-3-yl]-1H-pyrrolo[2,3-c]pyridine
CID 145254468
3-[4-(5-prop-1-en-2-ylthiophen-2-yl)-1H-pyrrolo[2,3-c]pyridin-2-yl]-5-pyridin-2-yl-1H-pyrazolo[4,3-b]pyridine
CID 145254470
N-(4-methylpent-1-en-2-yl)-5-[8-[4-(5-prop-1-en-2-ylthiophen-2-yl)-1H-pyrrolo[2,3-c]pyridin-2-yl]-7-azabicyclo[4.2.0]octa-1(8),2,4,6-tetraen-3-yl]pyridin-3-amine
CID 145252513
N-[5-[3-[4-(5-acetylthiophen-2-yl)-1H-pyrrolo[3,2-c]pyridin-2-yl]-6-methyl-1H-indazol-5-yl]-3-pyridinyl]-2-piperidin-4-ylacetamide
CID 145247605

Frequently Asked Questions

What is the IUPAC name of 5-[(E,4E)-4-[4-methylidene-3-[4-(5-prop-1-en-2-ylthiophen-2-yl)-1H-pyrrolo[2,3-c]pyridin-2-yl]-1H-pyrazol-5-ylidene]but-2-en-2-yl]-N-(3-piperidin-4-ylprop-1-en-2-yl)pyridin-3-amine?
The IUPAC name of 5-[(E,4E)-4-[4-methylidene-3-[4-(5-prop-1-en-2-ylthiophen-2-yl)-1H-pyrrolo[2,3-c]pyridin-2-yl]-1H-pyrazol-5-ylidene]but-2-en-2-yl]-N-(3-piperidin-4-ylprop-1-en-2-yl)pyridin-3-amine (CID 145254456) is 5-[(E,4E)-4-[4-methylidene-3-[4-(5-prop-1-en-2-ylthiophen-2-yl)-1H-pyrrolo[2,3-c]pyridin-2-yl]-1H-pyrazol-5-ylidene]but-2-en-2-yl]-N-(3-piperidin-4-ylprop-1-en-2-yl)pyridin-3-amine.
What is the SMILES notation for 5-[(E,4E)-4-[4-methylidene-3-[4-(5-prop-1-en-2-ylthiophen-2-yl)-1H-pyrrolo[2,3-c]pyridin-2-yl]-1H-pyrazol-5-ylidene]but-2-en-2-yl]-N-(3-piperidin-4-ylprop-1-en-2-yl)pyridin-3-amine?
The canonical SMILES for 5-[(E,4E)-4-[4-methylidene-3-[4-(5-prop-1-en-2-ylthiophen-2-yl)-1H-pyrrolo[2,3-c]pyridin-2-yl]-1H-pyrazol-5-ylidene]but-2-en-2-yl]-N-(3-piperidin-4-ylprop-1-en-2-yl)pyridin-3-amine is C=C(CC1CCNCC1)Nc1cncc(/C(C)=C/C=c2/[nH]nc(-c3cc4c(-c5ccc(C(=C)C)s5)cncc4[nH]3)c2=C)c1.
What is the InChIKey of 5-[(E,4E)-4-[4-methylidene-3-[4-(5-prop-1-en-2-ylthiophen-2-yl)-1H-pyrrolo[2,3-c]pyridin-2-yl]-1H-pyrazol-5-ylidene]but-2-en-2-yl]-N-(3-piperidin-4-ylprop-1-en-2-yl)pyridin-3-amine?
The InChIKey is UDPGCXNNNXPJAK-AEWUPNCMSA-N. The full InChI is InChI=1S/C35H37N7S/c1-21(2)33-8-9-34(43-33)29-19-38-20-32-28(29)16-31(40-32)35-24(5)30(41-42-35)7-6-22(3)26-15-27(18-37-17-26)39-23(4)14-25-10-12-36-13-11-25/h6-9,15-20,25,36,39-41H,1,4-5,10-14H2,2-3H3/b22-6+,30-7+.
What are the key properties of 5-[(E,4E)-4-[4-methylidene-3-[4-(5-prop-1-en-2-ylthiophen-2-yl)-1H-pyrrolo[2,3-c]pyridin-2-yl]-1H-pyrazol-5-ylidene]but-2-en-2-yl]-N-(3-piperidin-4-ylprop-1-en-2-yl)pyridin-3-amine?
5-[(E,4E)-4-[4-methylidene-3-[4-(5-prop-1-en-2-ylthiophen-2-yl)-1H-pyrrolo[2,3-c]pyridin-2-yl]-1H-pyrazol-5-ylidene]but-2-en-2-yl]-N-(3-piperidin-4-ylprop-1-en-2-yl)pyridin-3-amine has a molecular weight of 587.80 g/mol, XLogP of 6.72, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(E,4E)-4-[4-methylidene-3-[4-(5-prop-1-en-2-ylthiophen-2-yl)-1H-pyrrolo[2,3-c]pyridin-2-yl]-1H-pyrazol-5-ylidene]but-2-en-2-yl]-N-(3-piperidin-4-ylprop-1-en-2-yl)pyridin-3-amine is sourced from PubChem (CID 145254456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).