N-[5-[3-[4-[3-[2-(dimethylamino)ethoxy]-5-fluorophenyl]-1H-indol-2-yl]-1H-indazol-5-yl]-3-pyridinyl]cyclohexanecarboxamide

C37H37FN6O2 — CID 137115718

IUPACN-[5-[3-[4-[3-[2-(dimethylamino)ethoxy]-5-fluorophenyl]-1H-indol-2-yl]-1H-indazol-5-yl]-3-pyridinyl]cyclohexanecarboxamide
SMILESCN(C)CCOc1cc(F)cc(-c2cccc3[nH]c(-c4n[nH]c5ccc(-c6cncc(NC(=O)C7CCCCC7)c6)cc45)cc23)c1
InChIInChI=1S/C37H37FN6O2/c1-44(2)13-14-46-29-17-25(15-27(38)19-29)30-9-6-10-33-31(30)20-35(41-33)36-32-18-24(11-12-34(32)42-43-36)26-16-28(22-39-21-26)40-37(45)23-7-4-3-5-8-23/h6,9-12,15-23,41H,3-5,7-8,13-14H2,1-2H3,(H,40,45)(H,42,43)
InChIKeyCNENJPTZPMCNCH-UHFFFAOYSA-N
MW616.74 g/mol
LogP8.04
Rot. Bonds9

About N-[5-[3-[4-[3-[2-(dimethylamino)ethoxy]-5-fluorophenyl]-1H-indol-2-yl]-1H-indazol-5-yl]-3-pyridinyl]cyclohexanecarboxamide

N-[5-[3-[4-[3-[2-(dimethylamino)ethoxy]-5-fluorophenyl]-1H-indol-2-yl]-1H-indazol-5-yl]-3-pyridinyl]cyclohexanecarboxamide (PubChem CID 137115718) has the molecular formula C37H37FN6O2 and a molecular weight of 616.74 g/mol. Its IUPAC name is N-[5-[3-[4-[3-[2-(dimethylamino)ethoxy]-5-fluorophenyl]-1H-indol-2-yl]-1H-indazol-5-yl]-3-pyridinyl]cyclohexanecarboxamide.

Molecular Properties

Compound NameN-[5-[3-[4-[3-[2-(dimethylamino)ethoxy]-5-fluorophenyl]-1H-indol-2-yl]-1H-indazol-5-yl]-3-pyridinyl]cyclohexanecarboxamide
PubChem CID137115718
Molecular FormulaC37H37FN6O2
Molecular Weight616.74 g/mol
Exact Mass616.30
IUPAC NameN-[5-[3-[4-[3-[2-(dimethylamino)ethoxy]-5-fluorophenyl]-1H-indol-2-yl]-1H-indazol-5-yl]-3-pyridinyl]cyclohexanecarboxamide
SMILESCN(C)CCOc1cc(F)cc(-c2cccc3[nH]c(-c4n[nH]c5ccc(-c6cncc(NC(=O)C7CCCCC7)c6)cc45)cc23)c1
InChIInChI=1S/C37H37FN6O2/c1-44(2)13-14-46-29-17-25(15-27(38)19-29)30-9-6-10-33-31(30)20-35(41-33)36-32-18-24(11-12-34(32)42-43-36)26-16-28(22-39-21-26)40-37(45)23-7-4-3-5-8-23/h6,9-12,15-23,41H,3-5,7-8,13-14H2,1-2H3,(H,40,45)(H,42,43)
InChIKeyCNENJPTZPMCNCH-UHFFFAOYSA-N
XLogP8.04
TPSA98.93 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500616.74
LogP ≤ 58.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

4-(aminomethyl)-N-[1-[4-(3-methoxy-1H-indazol-5-yl)-2-pyridinyl]-2-phenylethyl]cyclohexane-1-carboxamide
CID 127031975
4-(3-fluoro-2H-indazol-5-yl)-N-[3-(3-methoxyphenyl)pyrrolidin-3-yl]pyridine-2-carboxamide
CID 165112399
5-imino-6-(1H-indazol-4-yl)-8-[3-[(2R)-2-methoxypropoxy]phenyl]-2-pyridin-4-yl-3,4a-dihydroquinazolin-4-one
CID 169491293
3-amino-4-(5-methyl-1H-indazol-4-yl)-6-[3-(2,2,2-trifluoroethoxy)phenyl]pyridine-2-carboxamide
CID 177283622
6-fluoro-N-[7-(2-methoxy-4-pyridinyl)-2,3-dihydro-1H-isoindol-5-yl]-1H-indazole-4-carboxamide
CID 177663309
(2S)-1-[[6-[3-[(3-fluorophenyl)methoxy]phenyl]-5-(3-methyl-2H-indazol-5-yl)-3-pyridinyl]oxy]-3-phenylpropan-2-amine
CID 11678484
1-(4-fluorophenyl)-N-[3-fluoro-4-[(6-pyridin-3-yl-1H-indazol-5-yl)oxy]phenyl]-2-methyl-3-(morpholin-4-ylmethyl)-5-oxopyrazole-4-carboxamide
CID 59159896
5-(2-fluoro-3-methoxyphenyl)-3-[6-[(3R)-piperidin-3-yl]oxypyrazin-2-yl]-1H-indazole
CID 67959917
5-(2-fluoro-3-methoxyphenyl)-3-(6-piperidin-3-yloxypyrazin-2-yl)-1H-indazole
CID 67959918
(2S)-1-[[6-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-5-(3-methyl-2H-indazol-5-yl)-3-pyridinyl]oxy]-3-phenylpropan-2-amine
CID 69132282
(2R)-1-N-[6-(5-fluoro-2-methoxyphenyl)-5-(3-methyl-2H-indazol-5-yl)-3-pyridinyl]-3-(1H-indol-3-yl)propane-1,2-diamine
CID 69132633
(2S)-1-N-[6-(5-fluoro-2-methoxyphenyl)-5-(3-methyl-2H-indazol-5-yl)-3-pyridinyl]-3-(1H-indol-3-yl)propane-1,2-diamine
CID 69132634

Frequently Asked Questions

What is the IUPAC name of N-[5-[3-[4-[3-[2-(dimethylamino)ethoxy]-5-fluorophenyl]-1H-indol-2-yl]-1H-indazol-5-yl]-3-pyridinyl]cyclohexanecarboxamide?
The IUPAC name of N-[5-[3-[4-[3-[2-(dimethylamino)ethoxy]-5-fluorophenyl]-1H-indol-2-yl]-1H-indazol-5-yl]-3-pyridinyl]cyclohexanecarboxamide (CID 137115718) is N-[5-[3-[4-[3-[2-(dimethylamino)ethoxy]-5-fluorophenyl]-1H-indol-2-yl]-1H-indazol-5-yl]-3-pyridinyl]cyclohexanecarboxamide.
What is the SMILES notation for N-[5-[3-[4-[3-[2-(dimethylamino)ethoxy]-5-fluorophenyl]-1H-indol-2-yl]-1H-indazol-5-yl]-3-pyridinyl]cyclohexanecarboxamide?
The canonical SMILES for N-[5-[3-[4-[3-[2-(dimethylamino)ethoxy]-5-fluorophenyl]-1H-indol-2-yl]-1H-indazol-5-yl]-3-pyridinyl]cyclohexanecarboxamide is CN(C)CCOc1cc(F)cc(-c2cccc3[nH]c(-c4n[nH]c5ccc(-c6cncc(NC(=O)C7CCCCC7)c6)cc45)cc23)c1.
What is the InChIKey of N-[5-[3-[4-[3-[2-(dimethylamino)ethoxy]-5-fluorophenyl]-1H-indol-2-yl]-1H-indazol-5-yl]-3-pyridinyl]cyclohexanecarboxamide?
The InChIKey is CNENJPTZPMCNCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H37FN6O2/c1-44(2)13-14-46-29-17-25(15-27(38)19-29)30-9-6-10-33-31(30)20-35(41-33)36-32-18-24(11-12-34(32)42-43-36)26-16-28(22-39-21-26)40-37(45)23-7-4-3-5-8-23/h6,9-12,15-23,41H,3-5,7-8,13-14H2,1-2H3,(H,40,45)(H,42,43).
What are the key properties of N-[5-[3-[4-[3-[2-(dimethylamino)ethoxy]-5-fluorophenyl]-1H-indol-2-yl]-1H-indazol-5-yl]-3-pyridinyl]cyclohexanecarboxamide?
N-[5-[3-[4-[3-[2-(dimethylamino)ethoxy]-5-fluorophenyl]-1H-indol-2-yl]-1H-indazol-5-yl]-3-pyridinyl]cyclohexanecarboxamide has a molecular weight of 616.74 g/mol, XLogP of 8.04, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[3-[4-[3-[2-(dimethylamino)ethoxy]-5-fluorophenyl]-1H-indol-2-yl]-1H-indazol-5-yl]-3-pyridinyl]cyclohexanecarboxamide is sourced from PubChem (CID 137115718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).