4-[1-(7-cyclopenta-1,4-dien-1-yl-3H-imidazo[4,5-c]pyridin-2-yl)ethenyl]-5-fluoro-6-[(2E,4E)-5-(3-phenylprop-1-en-2-ylamino)hepta-2,4,6-trien-3-yl]pyridin-3-amine

C34H31FN6 — CID 145037528

IUPAC4-[1-(7-cyclopenta-1,4-dien-1-yl-3H-imidazo[4,5-c]pyridin-2-yl)ethenyl]-5-fluoro-6-[(2E,4E)-5-(3-phenylprop-1-en-2-ylamino)hepta-2,4,6-trien-3-yl]pyridin-3-amine
SMILESC=C/C(=C\C(=C/C)c1ncc(N)c(C(=C)c2nc3c(C4=CCC=C4)cncc3[nH]2)c1F)NC(=C)Cc1ccccc1
InChIInChI=1S/C34H31FN6/c1-5-24(17-26(6-2)39-21(3)16-23-12-8-7-9-13-23)32-31(35)30(28(36)19-38-32)22(4)34-40-29-20-37-18-27(33(29)41-34)25-14-10-11-15-25/h5-10,12-15,17-20,39H,2-4,11,16,36H2,1H3,(H,40,41)/b24-5+,26-17+
InChIKeyLKXLXESJBOLAPL-XRJLEUCJSA-N
MW542.66 g/mol
LogP7.30
Rot. Bonds10

About 4-[1-(7-cyclopenta-1,4-dien-1-yl-3H-imidazo[4,5-c]pyridin-2-yl)ethenyl]-5-fluoro-6-[(2E,4E)-5-(3-phenylprop-1-en-2-ylamino)hepta-2,4,6-trien-3-yl]pyridin-3-amine

4-[1-(7-cyclopenta-1,4-dien-1-yl-3H-imidazo[4,5-c]pyridin-2-yl)ethenyl]-5-fluoro-6-[(2E,4E)-5-(3-phenylprop-1-en-2-ylamino)hepta-2,4,6-trien-3-yl]pyridin-3-amine (PubChem CID 145037528) has the molecular formula C34H31FN6 and a molecular weight of 542.66 g/mol. Its IUPAC name is 4-[1-(7-cyclopenta-1,4-dien-1-yl-3H-imidazo[4,5-c]pyridin-2-yl)ethenyl]-5-fluoro-6-[(2E,4E)-5-(3-phenylprop-1-en-2-ylamino)hepta-2,4,6-trien-3-yl]pyridin-3-amine.

Molecular Properties

Compound Name4-[1-(7-cyclopenta-1,4-dien-1-yl-3H-imidazo[4,5-c]pyridin-2-yl)ethenyl]-5-fluoro-6-[(2E,4E)-5-(3-phenylprop-1-en-2-ylamino)hepta-2,4,6-trien-3-yl]pyridin-3-amine
PubChem CID145037528
Molecular FormulaC34H31FN6
Molecular Weight542.66 g/mol
Exact Mass542.26
IUPAC Name4-[1-(7-cyclopenta-1,4-dien-1-yl-3H-imidazo[4,5-c]pyridin-2-yl)ethenyl]-5-fluoro-6-[(2E,4E)-5-(3-phenylprop-1-en-2-ylamino)hepta-2,4,6-trien-3-yl]pyridin-3-amine
SMILESC=C/C(=C\C(=C/C)c1ncc(N)c(C(=C)c2nc3c(C4=CCC=C4)cncc3[nH]2)c1F)NC(=C)Cc1ccccc1
InChIInChI=1S/C34H31FN6/c1-5-24(17-26(6-2)39-21(3)16-23-12-8-7-9-13-23)32-31(35)30(28(36)19-38-32)22(4)34-40-29-20-37-18-27(33(29)41-34)25-14-10-11-15-25/h5-10,12-15,17-20,39H,2-4,11,16,36H2,1H3,(H,40,41)/b24-5+,26-17+
InChIKeyLKXLXESJBOLAPL-XRJLEUCJSA-N
XLogP7.30
TPSA92.51 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.66
LogP ≤ 57.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 4-[1-(7-cyclopenta-1,4-dien-1-yl-3H-imidazo[4,5-c]pyridin-2-yl)ethenyl]-5-fluoro-6-[(2E,4E)-5-(3-phenylprop-1-en-2-ylamino)hepta-2,4,6-trien-3-yl]pyridin-3-amine with MolForge

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Related Compounds

4-[(2E,4E)-5-(3-phenylprop-1-en-2-ylamino)hepta-2,4,6-trien-3-yl]-2-[1-(7-thiophen-3-yl-3H-imidazo[4,5-c]pyridin-2-yl)ethenyl]aniline
CID 145308313
(3E,5E)-5-[4-fluoro-3-(7-pyridin-3-yl-3H-imidazo[4,5-c]pyridin-2-yl)-1H-pyrazolo[3,4-c]pyridin-5-yl]-N-(4-methylpent-1-en-2-yl)hepta-1,3,5-trien-3-amine
CID 145037833
N-[1-[4-fluoro-5-[(2E,4E)-5-(3-phenylprop-1-en-2-ylamino)hepta-2,4,6-trien-3-yl]-1H-pyrazolo[3,4-c]pyridin-3-yl]ethenyl]-4-methyl-5-thiophen-2-ylpyridin-3-amine
CID 145037208
(3E,5E)-5-[4-fluoro-3-(7-thiophen-2-yl-3H-imidazo[4,5-c]pyridin-2-yl)-1H-pyrazolo[3,4-c]pyridin-5-yl]-N-(4-methylpent-1-en-2-yl)hepta-1,3,5-trien-3-amine
CID 145037631
4-[(2E,4E)-5-(1-cyclobutylethenylamino)hepta-2,4,6-trien-3-yl]-2-[1-[7-(4-fluorophenyl)-3H-imidazo[4,5-c]pyridin-2-yl]ethenyl]aniline
CID 145308275
2-N-[(3E,5E)-5-[3-(4-cyclopenta-1,4-dien-1-yl-1H-pyrrolo[2,3-c]pyridin-2-yl)-1H-pyrazolo[3,4-c]pyridin-5-yl]hepta-1,3,5-trien-3-yl]-1-N,1-N-dimethylprop-2-ene-1,2-diamine
CID 145245862
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-[3-fluoro-5-[2-[1-[2-(methylamino)-5-[(2E,4E)-5-(4-methylpent-1-en-2-ylamino)hepta-2,4,6-trien-3-yl]phenyl]ethenyl]-3H-imidazo[4,5-c]pyridin-7-yl]phenyl]-N',N'-dimethylethane-1,2-diamine
CID 145308579
5-fluoro-2-[1-[4-[(1Z)-1-[3-fluoro-5-(methylaminomethyl)phenyl]buta-1,3-dienyl]-5-methyl-1H-imidazol-2-yl]ethenyl]-4-[(2E,4E)-5-(3-phenylprop-1-en-2-ylamino)hepta-2,4,6-trien-3-yl]aniline
CID 145036755
(3E,5E)-5-[3-[4-[3-fluoro-5-[[[methyl(dimethylidene)-λ6-sulfanyl]amino]methyl]phenyl]-1H-pyrrolo[2,3-c]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-N-(3-phenylprop-1-en-2-yl)hepta-1,3,5-trien-3-amine
CID 145247139
(3E,5E)-5-[3-[4-(3-fluorophenyl)-1H-pyrrolo[3,2-c]pyridin-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]-N-(3-phenylprop-1-en-2-yl)hepta-1,3,5-trien-3-amine
CID 145250956
(3E,5E)-5-[3-(7-cyclopenta-1,4-dien-1-yl-3H-imidazo[4,5-c]pyridin-2-yl)-1H-indazol-5-yl]-N,N-dimethylhepta-1,3,5-trien-3-amine
CID 145308503

Frequently Asked Questions

What is the IUPAC name of 4-[1-(7-cyclopenta-1,4-dien-1-yl-3H-imidazo[4,5-c]pyridin-2-yl)ethenyl]-5-fluoro-6-[(2E,4E)-5-(3-phenylprop-1-en-2-ylamino)hepta-2,4,6-trien-3-yl]pyridin-3-amine?
The IUPAC name of 4-[1-(7-cyclopenta-1,4-dien-1-yl-3H-imidazo[4,5-c]pyridin-2-yl)ethenyl]-5-fluoro-6-[(2E,4E)-5-(3-phenylprop-1-en-2-ylamino)hepta-2,4,6-trien-3-yl]pyridin-3-amine (CID 145037528) is 4-[1-(7-cyclopenta-1,4-dien-1-yl-3H-imidazo[4,5-c]pyridin-2-yl)ethenyl]-5-fluoro-6-[(2E,4E)-5-(3-phenylprop-1-en-2-ylamino)hepta-2,4,6-trien-3-yl]pyridin-3-amine.
What is the SMILES notation for 4-[1-(7-cyclopenta-1,4-dien-1-yl-3H-imidazo[4,5-c]pyridin-2-yl)ethenyl]-5-fluoro-6-[(2E,4E)-5-(3-phenylprop-1-en-2-ylamino)hepta-2,4,6-trien-3-yl]pyridin-3-amine?
The canonical SMILES for 4-[1-(7-cyclopenta-1,4-dien-1-yl-3H-imidazo[4,5-c]pyridin-2-yl)ethenyl]-5-fluoro-6-[(2E,4E)-5-(3-phenylprop-1-en-2-ylamino)hepta-2,4,6-trien-3-yl]pyridin-3-amine is C=C/C(=C\C(=C/C)c1ncc(N)c(C(=C)c2nc3c(C4=CCC=C4)cncc3[nH]2)c1F)NC(=C)Cc1ccccc1.
What is the InChIKey of 4-[1-(7-cyclopenta-1,4-dien-1-yl-3H-imidazo[4,5-c]pyridin-2-yl)ethenyl]-5-fluoro-6-[(2E,4E)-5-(3-phenylprop-1-en-2-ylamino)hepta-2,4,6-trien-3-yl]pyridin-3-amine?
The InChIKey is LKXLXESJBOLAPL-XRJLEUCJSA-N. The full InChI is InChI=1S/C34H31FN6/c1-5-24(17-26(6-2)39-21(3)16-23-12-8-7-9-13-23)32-31(35)30(28(36)19-38-32)22(4)34-40-29-20-37-18-27(33(29)41-34)25-14-10-11-15-25/h5-10,12-15,17-20,39H,2-4,11,16,36H2,1H3,(H,40,41)/b24-5+,26-17+.
What are the key properties of 4-[1-(7-cyclopenta-1,4-dien-1-yl-3H-imidazo[4,5-c]pyridin-2-yl)ethenyl]-5-fluoro-6-[(2E,4E)-5-(3-phenylprop-1-en-2-ylamino)hepta-2,4,6-trien-3-yl]pyridin-3-amine?
4-[1-(7-cyclopenta-1,4-dien-1-yl-3H-imidazo[4,5-c]pyridin-2-yl)ethenyl]-5-fluoro-6-[(2E,4E)-5-(3-phenylprop-1-en-2-ylamino)hepta-2,4,6-trien-3-yl]pyridin-3-amine has a molecular weight of 542.66 g/mol, XLogP of 7.30, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(7-cyclopenta-1,4-dien-1-yl-3H-imidazo[4,5-c]pyridin-2-yl)ethenyl]-5-fluoro-6-[(2E,4E)-5-(3-phenylprop-1-en-2-ylamino)hepta-2,4,6-trien-3-yl]pyridin-3-amine is sourced from PubChem (CID 145037528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).