ethane;(3E,5E)-5-[3-[4-(4-fluorophenyl)-1H-pyrrolo[3,2-c]pyridin-2-yl]-1H-indazol-5-yl]hepta-1,3,5-trien-3-amine;3-[4-(3-fluorophenyl)-1H-pyrrolo[3,2-c]pyridin-2-yl]-5-pyridin-2-yl-1H-indazole

C54H44F2N10 — CID 145252332

IUPACethane;(3E,5E)-5-[3-[4-(4-fluorophenyl)-1H-pyrrolo[3,2-c]pyridin-2-yl]-1H-indazol-5-yl]hepta-1,3,5-trien-3-amine;3-[4-(3-fluorophenyl)-1H-pyrrolo[3,2-c]pyridin-2-yl]-5-pyridin-2-yl-1H-indazole
SMILESC=C/C(N)=C\C(=C/C)c1ccc2[nH]nc(-c3cc4c(-c5ccc(F)cc5)nccc4[nH]3)c2c1.CC.Fc1cccc(-c2nccc3[nH]c(-c4n[nH]c5ccc(-c6ccccn6)cc45)cc23)c1
InChIInChI=1S/C27H22FN5.C25H16FN5.C2H6/c1-3-16(13-20(29)4-2)18-7-10-24-21(14-18)27(33-32-24)25-15-22-23(31-25)11-12-30-26(22)17-5-8-19(28)9-6-17;26-17-5-3-4-16(12-17)24-19-14-23(29-21(19)9-11-28-24)25-18-13-15(7-8-22(18)30-31-25)20-6-1-2-10-27-20;1-2/h3-15,31H,2,29H2,1H3,(H,32,33);1-14,29H,(H,30,31);1-2H3/b16-3+,20-13+;;
InChIKeyKYXYKTSINLYFMS-ZIZPSGCKSA-N
MW871.01 g/mol
LogP13.34
Rot. Bonds8

About ethane;(3E,5E)-5-[3-[4-(4-fluorophenyl)-1H-pyrrolo[3,2-c]pyridin-2-yl]-1H-indazol-5-yl]hepta-1,3,5-trien-3-amine;3-[4-(3-fluorophenyl)-1H-pyrrolo[3,2-c]pyridin-2-yl]-5-pyridin-2-yl-1H-indazole

ethane;(3E,5E)-5-[3-[4-(4-fluorophenyl)-1H-pyrrolo[3,2-c]pyridin-2-yl]-1H-indazol-5-yl]hepta-1,3,5-trien-3-amine;3-[4-(3-fluorophenyl)-1H-pyrrolo[3,2-c]pyridin-2-yl]-5-pyridin-2-yl-1H-indazole (PubChem CID 145252332) has the molecular formula C54H44F2N10 and a molecular weight of 871.01 g/mol. Its IUPAC name is ethane;(3E,5E)-5-[3-[4-(4-fluorophenyl)-1H-pyrrolo[3,2-c]pyridin-2-yl]-1H-indazol-5-yl]hepta-1,3,5-trien-3-amine;3-[4-(3-fluorophenyl)-1H-pyrrolo[3,2-c]pyridin-2-yl]-5-pyridin-2-yl-1H-indazole.

Molecular Properties

Compound Nameethane;(3E,5E)-5-[3-[4-(4-fluorophenyl)-1H-pyrrolo[3,2-c]pyridin-2-yl]-1H-indazol-5-yl]hepta-1,3,5-trien-3-amine;3-[4-(3-fluorophenyl)-1H-pyrrolo[3,2-c]pyridin-2-yl]-5-pyridin-2-yl-1H-indazole
PubChem CID145252332
Molecular FormulaC54H44F2N10
Molecular Weight871.01 g/mol
Exact Mass870.37
IUPAC Nameethane;(3E,5E)-5-[3-[4-(4-fluorophenyl)-1H-pyrrolo[3,2-c]pyridin-2-yl]-1H-indazol-5-yl]hepta-1,3,5-trien-3-amine;3-[4-(3-fluorophenyl)-1H-pyrrolo[3,2-c]pyridin-2-yl]-5-pyridin-2-yl-1H-indazole
SMILESC=C/C(N)=C\C(=C/C)c1ccc2[nH]nc(-c3cc4c(-c5ccc(F)cc5)nccc4[nH]3)c2c1.CC.Fc1cccc(-c2nccc3[nH]c(-c4n[nH]c5ccc(-c6ccccn6)cc45)cc23)c1
InChIInChI=1S/C27H22FN5.C25H16FN5.C2H6/c1-3-16(13-20(29)4-2)18-7-10-24-21(14-18)27(33-32-24)25-15-22-23(31-25)11-12-30-26(22)17-5-8-19(28)9-6-17;26-17-5-3-4-16(12-17)24-19-14-23(29-21(19)9-11-28-24)25-18-13-15(7-8-22(18)30-31-25)20-6-1-2-10-27-20;1-2/h3-15,31H,2,29H2,1H3,(H,32,33);1-14,29H,(H,30,31);1-2H3/b16-3+,20-13+;;
InChIKeyKYXYKTSINLYFMS-ZIZPSGCKSA-N
XLogP13.34
TPSA153.63 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500871.01
LogP ≤ 513.34
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze ethane;(3E,5E)-5-[3-[4-(4-fluorophenyl)-1H-pyrrolo[3,2-c]pyridin-2-yl]-1H-indazol-5-yl]hepta-1,3,5-trien-3-amine;3-[4-(3-fluorophenyl)-1H-pyrrolo[3,2-c]pyridin-2-yl]-5-pyridin-2-yl-1H-indazole with MolForge

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Related Compounds

3-[5-(Piperidin-1-ylmethyl)-1h-indol-2-yl]-6-(1h-1,2,3-triazol-1-yl)-1h-indazole
CID 135559064
3-[5-(Piperidin-1-ylmethyl)-1h-indol-2-yl]-6-(2h-1,2,3-triazol-2-yl)-1h-indazole
CID 135559067
5-fluoro-3-[3-[4-[4-fluoro-2-(1H-pyrazol-4-yl)phenyl]piperazin-1-yl]propyl]-1H-indole
CID 155552188
6-(5-methyl-1H-1,2,3-triazol-1-yl)-3-[5-(piperidin-1-ylmethyl)-1H-indol-2-yl]-1H-indazole
CID 135559065
3-[5-(piperidin-1-ylmethyl)-1H-indol-2-yl]-6-(1H-pyrazol-1-yl)-1H-indazole
CID 135559066
3,5-difluoro-N-[[3-[(E)-2-pyridin-2-ylethenyl]-2H-indazol-5-yl]methyl]aniline
CID 156734106
5-[2-(3,5-difluorophenyl)ethyl]-3-[(E)-2-pyridin-2-ylethenyl]-2H-indazole
CID 156734114
3,5-difluoro-N-methyl-N-[[3-[(E)-2-pyridin-2-ylethenyl]-2H-indazol-5-yl]methyl]aniline
CID 156734142
5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]pyridin-3-yl]-3-(1H-pyrrolo[3,2-c]pyridin-2-yl)-1H-pyrazolo[4,3-b]pyridine
CID 137039626
5-(3-pyridinyl)-3-(1H-pyrrolo[3,2-c]pyridin-2-yl)-1H-Indazole
CID 137088071
5-(4-methyl-3-pyridinyl)-3-(1H-pyrrolo[2,3-c]pyridin-2-yl)-1H-indazole
CID 137116186
4-pyridin-3-yl-2-(5-pyridin-3-yl-1H-indazol-3-yl)-1H-pyrrolo[2,3-c]pyridine
CID 137116773

Frequently Asked Questions

What is the IUPAC name of ethane;(3E,5E)-5-[3-[4-(4-fluorophenyl)-1H-pyrrolo[3,2-c]pyridin-2-yl]-1H-indazol-5-yl]hepta-1,3,5-trien-3-amine;3-[4-(3-fluorophenyl)-1H-pyrrolo[3,2-c]pyridin-2-yl]-5-pyridin-2-yl-1H-indazole?
The IUPAC name of ethane;(3E,5E)-5-[3-[4-(4-fluorophenyl)-1H-pyrrolo[3,2-c]pyridin-2-yl]-1H-indazol-5-yl]hepta-1,3,5-trien-3-amine;3-[4-(3-fluorophenyl)-1H-pyrrolo[3,2-c]pyridin-2-yl]-5-pyridin-2-yl-1H-indazole (CID 145252332) is ethane;(3E,5E)-5-[3-[4-(4-fluorophenyl)-1H-pyrrolo[3,2-c]pyridin-2-yl]-1H-indazol-5-yl]hepta-1,3,5-trien-3-amine;3-[4-(3-fluorophenyl)-1H-pyrrolo[3,2-c]pyridin-2-yl]-5-pyridin-2-yl-1H-indazole.
What is the SMILES notation for ethane;(3E,5E)-5-[3-[4-(4-fluorophenyl)-1H-pyrrolo[3,2-c]pyridin-2-yl]-1H-indazol-5-yl]hepta-1,3,5-trien-3-amine;3-[4-(3-fluorophenyl)-1H-pyrrolo[3,2-c]pyridin-2-yl]-5-pyridin-2-yl-1H-indazole?
The canonical SMILES for ethane;(3E,5E)-5-[3-[4-(4-fluorophenyl)-1H-pyrrolo[3,2-c]pyridin-2-yl]-1H-indazol-5-yl]hepta-1,3,5-trien-3-amine;3-[4-(3-fluorophenyl)-1H-pyrrolo[3,2-c]pyridin-2-yl]-5-pyridin-2-yl-1H-indazole is C=C/C(N)=C\C(=C/C)c1ccc2[nH]nc(-c3cc4c(-c5ccc(F)cc5)nccc4[nH]3)c2c1.CC.Fc1cccc(-c2nccc3[nH]c(-c4n[nH]c5ccc(-c6ccccn6)cc45)cc23)c1.
What is the InChIKey of ethane;(3E,5E)-5-[3-[4-(4-fluorophenyl)-1H-pyrrolo[3,2-c]pyridin-2-yl]-1H-indazol-5-yl]hepta-1,3,5-trien-3-amine;3-[4-(3-fluorophenyl)-1H-pyrrolo[3,2-c]pyridin-2-yl]-5-pyridin-2-yl-1H-indazole?
The InChIKey is KYXYKTSINLYFMS-ZIZPSGCKSA-N. The full InChI is InChI=1S/C27H22FN5.C25H16FN5.C2H6/c1-3-16(13-20(29)4-2)18-7-10-24-21(14-18)27(33-32-24)25-15-22-23(31-25)11-12-30-26(22)17-5-8-19(28)9-6-17;26-17-5-3-4-16(12-17)24-19-14-23(29-21(19)9-11-28-24)25-18-13-15(7-8-22(18)30-31-25)20-6-1-2-10-27-20;1-2/h3-15,31H,2,29H2,1H3,(H,32,33);1-14,29H,(H,30,31);1-2H3/b16-3+,20-13+;;.
What are the key properties of ethane;(3E,5E)-5-[3-[4-(4-fluorophenyl)-1H-pyrrolo[3,2-c]pyridin-2-yl]-1H-indazol-5-yl]hepta-1,3,5-trien-3-amine;3-[4-(3-fluorophenyl)-1H-pyrrolo[3,2-c]pyridin-2-yl]-5-pyridin-2-yl-1H-indazole?
ethane;(3E,5E)-5-[3-[4-(4-fluorophenyl)-1H-pyrrolo[3,2-c]pyridin-2-yl]-1H-indazol-5-yl]hepta-1,3,5-trien-3-amine;3-[4-(3-fluorophenyl)-1H-pyrrolo[3,2-c]pyridin-2-yl]-5-pyridin-2-yl-1H-indazole has a molecular weight of 871.01 g/mol, XLogP of 13.34, 8 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;(3E,5E)-5-[3-[4-(4-fluorophenyl)-1H-pyrrolo[3,2-c]pyridin-2-yl]-1H-indazol-5-yl]hepta-1,3,5-trien-3-amine;3-[4-(3-fluorophenyl)-1H-pyrrolo[3,2-c]pyridin-2-yl]-5-pyridin-2-yl-1H-indazole is sourced from PubChem (CID 145252332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).