(2E,4E)-N-benzyl-2-ethenyl-4-[7-fluoro-3-[4-(5-fluorothiophen-2-yl)-1H-imidazo[4,5-c]pyridin-2-yl]-2H-indazol-5-yl]hexa-2,4-dien-1-amine;2-(7-fluoro-5-pyrimidin-5-yl-2H-indazol-3-yl)-4-(5-fluorothiophen-2-yl)-1H-imidazo[4,5-c]pyridine;2-methylpropane

C57H47F4N13S2 — CID 145034516

IUPAC(2E,4E)-N-benzyl-2-ethenyl-4-[7-fluoro-3-[4-(5-fluorothiophen-2-yl)-1H-imidazo[4,5-c]pyridin-2-yl]-2H-indazol-5-yl]hexa-2,4-dien-1-amine;2-(7-fluoro-5-pyrimidin-5-yl-2H-indazol-3-yl)-4-(5-fluorothiophen-2-yl)-1H-imidazo[4,5-c]pyridine;2-methylpropane
SMILESC=C/C(=C\C(=C/C)c1cc(F)c2n[nH]c(-c3nc4c(-c5ccc(F)s5)nccc4[nH]3)c2c1)CNCc1ccccc1.CC(C)C.Fc1ccc(-c2nccc3[nH]c(-c4[nH]nc5c(F)cc(-c6cncnc6)cc45)nc23)s1
InChIInChI=1S/C32H26F2N6S.C21H11F2N7S.C4H10/c1-3-19(17-35-18-20-8-6-5-7-9-20)14-21(4-2)22-15-23-28(24(33)16-22)39-40-29(23)32-37-25-12-13-36-31(30(25)38-32)26-10-11-27(34)41-26;22-13-6-10(11-7-24-9-25-8-11)5-12-17(13)29-30-18(12)21-27-14-3-4-26-20(19(14)28-21)15-1-2-16(23)31-15;1-4(2)3/h3-16,35H,1,17-18H2,2H3,(H,37,38)(H,39,40);1-9H,(H,27,28)(H,29,30);4H,1-3H3/b19-14+,21-4+;;
InChIKeyJWQSBBOUINVCGM-HKSSORTASA-N
MW1054.22 g/mol
LogP14.44
Rot. Bonds12

About (2E,4E)-N-benzyl-2-ethenyl-4-[7-fluoro-3-[4-(5-fluorothiophen-2-yl)-1H-imidazo[4,5-c]pyridin-2-yl]-2H-indazol-5-yl]hexa-2,4-dien-1-amine;2-(7-fluoro-5-pyrimidin-5-yl-2H-indazol-3-yl)-4-(5-fluorothiophen-2-yl)-1H-imidazo[4,5-c]pyridine;2-methylpropane

(2E,4E)-N-benzyl-2-ethenyl-4-[7-fluoro-3-[4-(5-fluorothiophen-2-yl)-1H-imidazo[4,5-c]pyridin-2-yl]-2H-indazol-5-yl]hexa-2,4-dien-1-amine;2-(7-fluoro-5-pyrimidin-5-yl-2H-indazol-3-yl)-4-(5-fluorothiophen-2-yl)-1H-imidazo[4,5-c]pyridine;2-methylpropane (PubChem CID 145034516) has the molecular formula C57H47F4N13S2 and a molecular weight of 1054.22 g/mol. Its IUPAC name is (2E,4E)-N-benzyl-2-ethenyl-4-[7-fluoro-3-[4-(5-fluorothiophen-2-yl)-1H-imidazo[4,5-c]pyridin-2-yl]-2H-indazol-5-yl]hexa-2,4-dien-1-amine;2-(7-fluoro-5-pyrimidin-5-yl-2H-indazol-3-yl)-4-(5-fluorothiophen-2-yl)-1H-imidazo[4,5-c]pyridine;2-methylpropane.

Molecular Properties

Compound Name(2E,4E)-N-benzyl-2-ethenyl-4-[7-fluoro-3-[4-(5-fluorothiophen-2-yl)-1H-imidazo[4,5-c]pyridin-2-yl]-2H-indazol-5-yl]hexa-2,4-dien-1-amine;2-(7-fluoro-5-pyrimidin-5-yl-2H-indazol-3-yl)-4-(5-fluorothiophen-2-yl)-1H-imidazo[4,5-c]pyridine;2-methylpropane
PubChem CID145034516
Molecular FormulaC57H47F4N13S2
Molecular Weight1054.22 g/mol
Exact Mass1053.35
IUPAC Name(2E,4E)-N-benzyl-2-ethenyl-4-[7-fluoro-3-[4-(5-fluorothiophen-2-yl)-1H-imidazo[4,5-c]pyridin-2-yl]-2H-indazol-5-yl]hexa-2,4-dien-1-amine;2-(7-fluoro-5-pyrimidin-5-yl-2H-indazol-3-yl)-4-(5-fluorothiophen-2-yl)-1H-imidazo[4,5-c]pyridine;2-methylpropane
SMILESC=C/C(=C\C(=C/C)c1cc(F)c2n[nH]c(-c3nc4c(-c5ccc(F)s5)nccc4[nH]3)c2c1)CNCc1ccccc1.CC(C)C.Fc1ccc(-c2nccc3[nH]c(-c4[nH]nc5c(F)cc(-c6cncnc6)cc45)nc23)s1
InChIInChI=1S/C32H26F2N6S.C21H11F2N7S.C4H10/c1-3-19(17-35-18-20-8-6-5-7-9-20)14-21(4-2)22-15-23-28(24(33)16-22)39-40-29(23)32-37-25-12-13-36-31(30(25)38-32)26-10-11-27(34)41-26;22-13-6-10(11-7-24-9-25-8-11)5-12-17(13)29-30-18(12)21-27-14-3-4-26-20(19(14)28-21)15-1-2-16(23)31-15;1-4(2)3/h3-16,35H,1,17-18H2,2H3,(H,37,38)(H,39,40);1-9H,(H,27,28)(H,29,30);4H,1-3H3/b19-14+,21-4+;;
InChIKeyJWQSBBOUINVCGM-HKSSORTASA-N
XLogP14.44
TPSA178.31 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds12
Heavy Atoms76
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001054.22
LogP ≤ 514.44
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze (2E,4E)-N-benzyl-2-ethenyl-4-[7-fluoro-3-[4-(5-fluorothiophen-2-yl)-1H-imidazo[4,5-c]pyridin-2-yl]-2H-indazol-5-yl]hexa-2,4-dien-1-amine;2-(7-fluoro-5-pyrimidin-5-yl-2H-indazol-3-yl)-4-(5-fluorothiophen-2-yl)-1H-imidazo[4,5-c]pyridine;2-methylpropane with MolForge

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Related Compounds

5-(2-aminoethyl)-7-(7-(benzo[b]thiophen-2-yl)-1H-indazol-5-yl)-5H-pyrrolo[3,2-d]pyrimidin-2-amine
CID 46224684
7-(7-(benzo[b]thiophen-2-yl)-1H-indazol-5-yl)-5H-pyrrolo[3,2-d]pyrimidin-2-amine
CID 46224696
5-(3-aminopropyl)-7-(7-(benzo[b]thiophen-2-yl)-1H-indazol-5-yl)-5H-pyrrolo[3,2-d]pyrimidin-2-amine
CID 46224697
7-(7-(benzo[b]thiophen-2-yl)-1H-indazol-5-yl)-5-(2-(piperidin-4-yl)ethyl)-5H-pyrrolo[3,2-d]pyrimidin-2-amine
CID 46224698
5-(4-aminobutyl)-7-(7-(benzo[b]thiophen-2-yl)-1H-indazol-5-yl)-5H-pyrrolo[3,2-d]pyrimidin-2-amine
CID 46224701
N,N-dimethyl-1-[5-[3-(7-thiophen-2-yl-3H-imidazo[4,5-c]pyridin-2-yl)-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]methanamine
CID 136214328
3-methyl-N-[5-[3-(7-thiophen-2-yl-3H-imidazo[4,5-c]pyridin-2-yl)-1H-indazol-5-yl]-3-pyridinyl]butanamide
CID 136643054
N-[[5-[3-(4-thiophen-3-yl-1H-imidazo[4,5-c]pyridin-2-yl)-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]methyl]ethanamine
CID 137055196
5-[3-[4-(5-methylthiophen-2-yl)-1H-imidazo[4,5-c]pyridin-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]pyridin-3-amine
CID 137088569
N,N-dimethyl-5-[3-(7-thiophen-2-yl-3H-imidazo[4,5-c]pyridin-2-yl)-2H-pyrazolo[3,4-b]pyridin-5-yl]pyridin-3-amine
CID 136495719
N,N-dimethyl-1-[5-[3-(7-thiophen-3-yl-3H-imidazo[4,5-c]pyridin-2-yl)-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]methanamine
CID 136213907
1-cyclopentyl-N-[[5-[3-(7-thiophen-2-yl-3H-imidazo[4,5-c]pyridin-2-yl)-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]methyl]methanamine
CID 136214330

Frequently Asked Questions

What is the IUPAC name of (2E,4E)-N-benzyl-2-ethenyl-4-[7-fluoro-3-[4-(5-fluorothiophen-2-yl)-1H-imidazo[4,5-c]pyridin-2-yl]-2H-indazol-5-yl]hexa-2,4-dien-1-amine;2-(7-fluoro-5-pyrimidin-5-yl-2H-indazol-3-yl)-4-(5-fluorothiophen-2-yl)-1H-imidazo[4,5-c]pyridine;2-methylpropane?
The IUPAC name of (2E,4E)-N-benzyl-2-ethenyl-4-[7-fluoro-3-[4-(5-fluorothiophen-2-yl)-1H-imidazo[4,5-c]pyridin-2-yl]-2H-indazol-5-yl]hexa-2,4-dien-1-amine;2-(7-fluoro-5-pyrimidin-5-yl-2H-indazol-3-yl)-4-(5-fluorothiophen-2-yl)-1H-imidazo[4,5-c]pyridine;2-methylpropane (CID 145034516) is (2E,4E)-N-benzyl-2-ethenyl-4-[7-fluoro-3-[4-(5-fluorothiophen-2-yl)-1H-imidazo[4,5-c]pyridin-2-yl]-2H-indazol-5-yl]hexa-2,4-dien-1-amine;2-(7-fluoro-5-pyrimidin-5-yl-2H-indazol-3-yl)-4-(5-fluorothiophen-2-yl)-1H-imidazo[4,5-c]pyridine;2-methylpropane.
What is the SMILES notation for (2E,4E)-N-benzyl-2-ethenyl-4-[7-fluoro-3-[4-(5-fluorothiophen-2-yl)-1H-imidazo[4,5-c]pyridin-2-yl]-2H-indazol-5-yl]hexa-2,4-dien-1-amine;2-(7-fluoro-5-pyrimidin-5-yl-2H-indazol-3-yl)-4-(5-fluorothiophen-2-yl)-1H-imidazo[4,5-c]pyridine;2-methylpropane?
The canonical SMILES for (2E,4E)-N-benzyl-2-ethenyl-4-[7-fluoro-3-[4-(5-fluorothiophen-2-yl)-1H-imidazo[4,5-c]pyridin-2-yl]-2H-indazol-5-yl]hexa-2,4-dien-1-amine;2-(7-fluoro-5-pyrimidin-5-yl-2H-indazol-3-yl)-4-(5-fluorothiophen-2-yl)-1H-imidazo[4,5-c]pyridine;2-methylpropane is C=C/C(=C\C(=C/C)c1cc(F)c2n[nH]c(-c3nc4c(-c5ccc(F)s5)nccc4[nH]3)c2c1)CNCc1ccccc1.CC(C)C.Fc1ccc(-c2nccc3[nH]c(-c4[nH]nc5c(F)cc(-c6cncnc6)cc45)nc23)s1.
What is the InChIKey of (2E,4E)-N-benzyl-2-ethenyl-4-[7-fluoro-3-[4-(5-fluorothiophen-2-yl)-1H-imidazo[4,5-c]pyridin-2-yl]-2H-indazol-5-yl]hexa-2,4-dien-1-amine;2-(7-fluoro-5-pyrimidin-5-yl-2H-indazol-3-yl)-4-(5-fluorothiophen-2-yl)-1H-imidazo[4,5-c]pyridine;2-methylpropane?
The InChIKey is JWQSBBOUINVCGM-HKSSORTASA-N. The full InChI is InChI=1S/C32H26F2N6S.C21H11F2N7S.C4H10/c1-3-19(17-35-18-20-8-6-5-7-9-20)14-21(4-2)22-15-23-28(24(33)16-22)39-40-29(23)32-37-25-12-13-36-31(30(25)38-32)26-10-11-27(34)41-26;22-13-6-10(11-7-24-9-25-8-11)5-12-17(13)29-30-18(12)21-27-14-3-4-26-20(19(14)28-21)15-1-2-16(23)31-15;1-4(2)3/h3-16,35H,1,17-18H2,2H3,(H,37,38)(H,39,40);1-9H,(H,27,28)(H,29,30);4H,1-3H3/b19-14+,21-4+;;.
What are the key properties of (2E,4E)-N-benzyl-2-ethenyl-4-[7-fluoro-3-[4-(5-fluorothiophen-2-yl)-1H-imidazo[4,5-c]pyridin-2-yl]-2H-indazol-5-yl]hexa-2,4-dien-1-amine;2-(7-fluoro-5-pyrimidin-5-yl-2H-indazol-3-yl)-4-(5-fluorothiophen-2-yl)-1H-imidazo[4,5-c]pyridine;2-methylpropane?
(2E,4E)-N-benzyl-2-ethenyl-4-[7-fluoro-3-[4-(5-fluorothiophen-2-yl)-1H-imidazo[4,5-c]pyridin-2-yl]-2H-indazol-5-yl]hexa-2,4-dien-1-amine;2-(7-fluoro-5-pyrimidin-5-yl-2H-indazol-3-yl)-4-(5-fluorothiophen-2-yl)-1H-imidazo[4,5-c]pyridine;2-methylpropane has a molecular weight of 1054.22 g/mol, XLogP of 14.44, 12 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4E)-N-benzyl-2-ethenyl-4-[7-fluoro-3-[4-(5-fluorothiophen-2-yl)-1H-imidazo[4,5-c]pyridin-2-yl]-2H-indazol-5-yl]hexa-2,4-dien-1-amine;2-(7-fluoro-5-pyrimidin-5-yl-2H-indazol-3-yl)-4-(5-fluorothiophen-2-yl)-1H-imidazo[4,5-c]pyridine;2-methylpropane is sourced from PubChem (CID 145034516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).