acetylene;(4E,5E)-4-[2-[5-[(benzylamino)methyl]-3-pyridinyl]-1-fluoroprop-2-enylidene]-2-N-[3-methyl-4-(5-prop-1-en-2-ylthiophen-2-yl)-2-pyridinyl]hepta-1,5-diene-2,5-diamine

C38H40FN5S — CID 145035249

IUPACacetylene;(4E,5E)-4-[2-[5-[(benzylamino)methyl]-3-pyridinyl]-1-fluoroprop-2-enylidene]-2-N-[3-methyl-4-(5-prop-1-en-2-ylthiophen-2-yl)-2-pyridinyl]hepta-1,5-diene-2,5-diamine
SMILESC#C.C=C(CC(/C(N)=C\C)=C(\F)C(=C)c1cncc(CNCc2ccccc2)c1)Nc1nccc(-c2ccc(C(=C)C)s2)c1C
InChIInChI=1S/C36H38FN5S.C2H2/c1-7-32(38)31(17-24(4)42-36-26(6)30(15-16-41-36)34-14-13-33(43-34)23(2)3)35(37)25(5)29-18-28(21-40-22-29)20-39-19-27-11-9-8-10-12-27;1-2/h7-16,18,21-22,39H,2,4-5,17,19-20,38H2,1,3,6H3,(H,41,42);1-2H/b32-7+,35-31+;
InChIKeyYCYLZVHHGRAPFE-ARRADOFPSA-N
MW617.84 g/mol
LogP9.20
Rot. Bonds13

About acetylene;(4E,5E)-4-[2-[5-[(benzylamino)methyl]-3-pyridinyl]-1-fluoroprop-2-enylidene]-2-N-[3-methyl-4-(5-prop-1-en-2-ylthiophen-2-yl)-2-pyridinyl]hepta-1,5-diene-2,5-diamine

acetylene;(4E,5E)-4-[2-[5-[(benzylamino)methyl]-3-pyridinyl]-1-fluoroprop-2-enylidene]-2-N-[3-methyl-4-(5-prop-1-en-2-ylthiophen-2-yl)-2-pyridinyl]hepta-1,5-diene-2,5-diamine (PubChem CID 145035249) has the molecular formula C38H40FN5S and a molecular weight of 617.84 g/mol. Its IUPAC name is acetylene;(4E,5E)-4-[2-[5-[(benzylamino)methyl]-3-pyridinyl]-1-fluoroprop-2-enylidene]-2-N-[3-methyl-4-(5-prop-1-en-2-ylthiophen-2-yl)-2-pyridinyl]hepta-1,5-diene-2,5-diamine.

Molecular Properties

Compound Nameacetylene;(4E,5E)-4-[2-[5-[(benzylamino)methyl]-3-pyridinyl]-1-fluoroprop-2-enylidene]-2-N-[3-methyl-4-(5-prop-1-en-2-ylthiophen-2-yl)-2-pyridinyl]hepta-1,5-diene-2,5-diamine
PubChem CID145035249
Molecular FormulaC38H40FN5S
Molecular Weight617.84 g/mol
Exact Mass617.30
IUPAC Nameacetylene;(4E,5E)-4-[2-[5-[(benzylamino)methyl]-3-pyridinyl]-1-fluoroprop-2-enylidene]-2-N-[3-methyl-4-(5-prop-1-en-2-ylthiophen-2-yl)-2-pyridinyl]hepta-1,5-diene-2,5-diamine
SMILESC#C.C=C(CC(/C(N)=C\C)=C(\F)C(=C)c1cncc(CNCc2ccccc2)c1)Nc1nccc(-c2ccc(C(=C)C)s2)c1C
InChIInChI=1S/C36H38FN5S.C2H2/c1-7-32(38)31(17-24(4)42-36-26(6)30(15-16-41-36)34-14-13-33(43-34)23(2)3)35(37)25(5)29-18-28(21-40-22-29)20-39-19-27-11-9-8-10-12-27;1-2/h7-16,18,21-22,39H,2,4-5,17,19-20,38H2,1,3,6H3,(H,41,42);1-2H/b32-7+,35-31+;
InChIKeyYCYLZVHHGRAPFE-ARRADOFPSA-N
XLogP9.20
TPSA75.86 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500617.84
LogP ≤ 59.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze acetylene;(4E,5E)-4-[2-[5-[(benzylamino)methyl]-3-pyridinyl]-1-fluoroprop-2-enylidene]-2-N-[3-methyl-4-(5-prop-1-en-2-ylthiophen-2-yl)-2-pyridinyl]hepta-1,5-diene-2,5-diamine with MolForge

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Related Compounds

1-[5-[5-[(benzylamino)methyl]-2-pyridinyl]thiophen-2-yl]-N-methylethenamine
CID 143891178
1-[5-[2-[5-[5-[(benzylamino)methyl]-3-pyridinyl]-1H-pyrazolo[4,3-b]pyridin-3-yl]-1H-pyrrolo[3,2-c]pyridin-4-yl]thiophen-2-yl]ethanone
CID 137103241
N-[3-[6-amino-3-[5-[(cyclopentylmethylamino)methyl]-3-pyridinyl]-2-fluorophenyl]buta-1,3-dien-2-yl]-3-methyl-4-thiophen-2-ylpyridin-2-amine
CID 145036386
N-[3-[4-fluoro-2-(methylamino)-5-[(2E,4E)-5-(piperidin-1-ylmethyl)hepta-2,4,6-trien-3-yl]phenyl]buta-1,3-dien-2-yl]-3-methyl-4-(5-prop-1-en-2-ylthiophen-2-yl)pyridin-2-amine
CID 145036060
N-but-1-en-2-yl-5-[(3Z)-3-[(5E)-5-ethylidene-3-[4-(5-prop-1-en-2-ylthiophen-2-yl)-1H-benzimidazol-2-yl]-1H-pyrazol-4-ylidene]-3-fluoroprop-1-en-2-yl]pyridin-3-amine
CID 145033375
N-[[5-[(E,4E)-4-[3-[7-(3-fluorophenyl)-1H-imidazo[4,5-b]pyridin-2-yl]-4-methylidene-1H-pyrazol-5-ylidene]but-2-en-2-yl]-3-pyridinyl]methyl]-1-phenylmethanamine
CID 145253420
1-[5-[2-[5-[5-[(benzylamino)methyl]-3-pyridinyl]-1H-pyrazolo[4,3-b]pyridin-3-yl]-1H-indol-4-yl]thiophen-2-yl]ethanone
CID 137114415
N-(4,4-dimethylpent-1-en-2-yl)-5-[(3Z)-3-[(5E)-5-ethylidene-3-[4-(5-prop-1-en-2-ylthiophen-2-yl)-1H-benzimidazol-2-yl]-1H-pyrazol-4-ylidene]-3-fluoroprop-1-en-2-yl]pyridin-3-amine
CID 145033443
N-[3-[6-amino-2-fluoro-3-[(2E,4E)-5-(3-phenylprop-1-en-2-ylamino)hepta-2,4,6-trien-3-yl]phenyl]buta-1,3-dien-2-yl]-3-methyl-4-pyridin-4-ylpyridin-2-amine
CID 145036453
N-[[5-[(3E)-3-[(5E)-5-ethylidene-3-(4-pyridin-3-yl-1H-pyrrolo[3,2-c]pyridin-2-yl)-1H-pyrazol-4-ylidene]prop-1-en-2-yl]-3-pyridinyl]methyl]-1-phenylmethanamine
CID 145247540
N-[[5-[(3E)-3-[(5E)-5-ethylidene-3-(4-thiophen-2-yl-1H-indol-2-yl)-1H-pyrazol-4-ylidene]prop-1-en-2-yl]-3-pyridinyl]methyl]-1-phenylmethanamine
CID 137102925
N-(3-phenylprop-1-en-2-yl)-5-[3-[4-(5-prop-1-en-2-ylthiophen-2-yl)-1H-indol-2-yl]-1H-indazol-5-yl]pyridin-3-amine
CID 145247911

Frequently Asked Questions

What is the IUPAC name of acetylene;(4E,5E)-4-[2-[5-[(benzylamino)methyl]-3-pyridinyl]-1-fluoroprop-2-enylidene]-2-N-[3-methyl-4-(5-prop-1-en-2-ylthiophen-2-yl)-2-pyridinyl]hepta-1,5-diene-2,5-diamine?
The IUPAC name of acetylene;(4E,5E)-4-[2-[5-[(benzylamino)methyl]-3-pyridinyl]-1-fluoroprop-2-enylidene]-2-N-[3-methyl-4-(5-prop-1-en-2-ylthiophen-2-yl)-2-pyridinyl]hepta-1,5-diene-2,5-diamine (CID 145035249) is acetylene;(4E,5E)-4-[2-[5-[(benzylamino)methyl]-3-pyridinyl]-1-fluoroprop-2-enylidene]-2-N-[3-methyl-4-(5-prop-1-en-2-ylthiophen-2-yl)-2-pyridinyl]hepta-1,5-diene-2,5-diamine.
What is the SMILES notation for acetylene;(4E,5E)-4-[2-[5-[(benzylamino)methyl]-3-pyridinyl]-1-fluoroprop-2-enylidene]-2-N-[3-methyl-4-(5-prop-1-en-2-ylthiophen-2-yl)-2-pyridinyl]hepta-1,5-diene-2,5-diamine?
The canonical SMILES for acetylene;(4E,5E)-4-[2-[5-[(benzylamino)methyl]-3-pyridinyl]-1-fluoroprop-2-enylidene]-2-N-[3-methyl-4-(5-prop-1-en-2-ylthiophen-2-yl)-2-pyridinyl]hepta-1,5-diene-2,5-diamine is C#C.C=C(CC(/C(N)=C\C)=C(\F)C(=C)c1cncc(CNCc2ccccc2)c1)Nc1nccc(-c2ccc(C(=C)C)s2)c1C.
What is the InChIKey of acetylene;(4E,5E)-4-[2-[5-[(benzylamino)methyl]-3-pyridinyl]-1-fluoroprop-2-enylidene]-2-N-[3-methyl-4-(5-prop-1-en-2-ylthiophen-2-yl)-2-pyridinyl]hepta-1,5-diene-2,5-diamine?
The InChIKey is YCYLZVHHGRAPFE-ARRADOFPSA-N. The full InChI is InChI=1S/C36H38FN5S.C2H2/c1-7-32(38)31(17-24(4)42-36-26(6)30(15-16-41-36)34-14-13-33(43-34)23(2)3)35(37)25(5)29-18-28(21-40-22-29)20-39-19-27-11-9-8-10-12-27;1-2/h7-16,18,21-22,39H,2,4-5,17,19-20,38H2,1,3,6H3,(H,41,42);1-2H/b32-7+,35-31+;.
What are the key properties of acetylene;(4E,5E)-4-[2-[5-[(benzylamino)methyl]-3-pyridinyl]-1-fluoroprop-2-enylidene]-2-N-[3-methyl-4-(5-prop-1-en-2-ylthiophen-2-yl)-2-pyridinyl]hepta-1,5-diene-2,5-diamine?
acetylene;(4E,5E)-4-[2-[5-[(benzylamino)methyl]-3-pyridinyl]-1-fluoroprop-2-enylidene]-2-N-[3-methyl-4-(5-prop-1-en-2-ylthiophen-2-yl)-2-pyridinyl]hepta-1,5-diene-2,5-diamine has a molecular weight of 617.84 g/mol, XLogP of 9.20, 13 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for acetylene;(4E,5E)-4-[2-[5-[(benzylamino)methyl]-3-pyridinyl]-1-fluoroprop-2-enylidene]-2-N-[3-methyl-4-(5-prop-1-en-2-ylthiophen-2-yl)-2-pyridinyl]hepta-1,5-diene-2,5-diamine is sourced from PubChem (CID 145035249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).