3-(1,2-dimethylpyridin-1-ium-4-yl)-N-[1-[(2-fluoro-6-methoxyphenyl)methyl]-6-[(4-methoxyphenyl)-methylcarbamoyl]piperidin-3-yl]-1H-indazole-5-carboxamide

C37H40FN6O4+ — CID 123309998

IUPAC3-(1,2-dimethylpyridin-1-ium-4-yl)-N-[1-[(2-fluoro-6-methoxyphenyl)methyl]-6-[(4-methoxyphenyl)-methylcarbamoyl]piperidin-3-yl]-1H-indazole-5-carboxamide
SMILESCOc1ccc(N(C)C(=O)C2CCC(NC(=O)c3ccc4[nH]nc(-c5cc[n+](C)c(C)c5)c4c3)CN2Cc2c(F)cccc2OC)cc1
InChIInChI=1S/C37H39FN6O4/c1-23-19-24(17-18-42(23)2)35-29-20-25(9-15-32(29)40-41-35)36(45)39-26-10-16-33(37(46)43(3)27-11-13-28(47-4)14-12-27)44(21-26)22-30-31(38)7-6-8-34(30)48-5/h6-9,11-15,17-20,26,33H,10,16,21-22H2,1-5H3,(H,39,45)/p+1
InChIKeyXGJPUCDKKUXENK-UHFFFAOYSA-O
MW651.76 g/mol
LogP4.95
Rot. Bonds9

About 3-(1,2-dimethylpyridin-1-ium-4-yl)-N-[1-[(2-fluoro-6-methoxyphenyl)methyl]-6-[(4-methoxyphenyl)-methylcarbamoyl]piperidin-3-yl]-1H-indazole-5-carboxamide

3-(1,2-dimethylpyridin-1-ium-4-yl)-N-[1-[(2-fluoro-6-methoxyphenyl)methyl]-6-[(4-methoxyphenyl)-methylcarbamoyl]piperidin-3-yl]-1H-indazole-5-carboxamide (PubChem CID 123309998) has the molecular formula C37H40FN6O4+ and a molecular weight of 651.76 g/mol. Its IUPAC name is 3-(1,2-dimethylpyridin-1-ium-4-yl)-N-[1-[(2-fluoro-6-methoxyphenyl)methyl]-6-[(4-methoxyphenyl)-methylcarbamoyl]piperidin-3-yl]-1H-indazole-5-carboxamide.

Molecular Properties

Compound Name3-(1,2-dimethylpyridin-1-ium-4-yl)-N-[1-[(2-fluoro-6-methoxyphenyl)methyl]-6-[(4-methoxyphenyl)-methylcarbamoyl]piperidin-3-yl]-1H-indazole-5-carboxamide
PubChem CID123309998
Molecular FormulaC37H40FN6O4+
Molecular Weight651.76 g/mol
Exact Mass651.31
IUPAC Name3-(1,2-dimethylpyridin-1-ium-4-yl)-N-[1-[(2-fluoro-6-methoxyphenyl)methyl]-6-[(4-methoxyphenyl)-methylcarbamoyl]piperidin-3-yl]-1H-indazole-5-carboxamide
SMILESCOc1ccc(N(C)C(=O)C2CCC(NC(=O)c3ccc4[nH]nc(-c5cc[n+](C)c(C)c5)c4c3)CN2Cc2c(F)cccc2OC)cc1
InChIInChI=1S/C37H39FN6O4/c1-23-19-24(17-18-42(23)2)35-29-20-25(9-15-32(29)40-41-35)36(45)39-26-10-16-33(37(46)43(3)27-11-13-28(47-4)14-12-27)44(21-26)22-30-31(38)7-6-8-34(30)48-5/h6-9,11-15,17-20,26,33H,10,16,21-22H2,1-5H3,(H,39,45)/p+1
InChIKeyXGJPUCDKKUXENK-UHFFFAOYSA-O
XLogP4.95
TPSA103.67 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500651.76
LogP ≤ 54.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

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CID 91864701
1-(1~{H}-indazol-5-ylcarbonyl)-5'-methoxy-1'-[2-oxidanylidene-2-[(2~{S})-2-(trifluoromethyl)pyrrolidin-1-yl]ethyl]spiro[piperidine-4,3'-pyrrolo[3,2-b]pyridine]-2'-one
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(5-methoxy-6-pyridin-4-yl-1~{H}-indazol-3-yl)-(4-methylpiperazin-1-yl)methanone
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{4-[({[5-(5-methoxypyridin-3-yl)-1H-indazol-3-yl]carbonyl}amino) methyl]piperidin-1-yl}acetic acid
CID 71714669
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CID 89777943
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CID 89971850
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Frequently Asked Questions

What is the IUPAC name of 3-(1,2-dimethylpyridin-1-ium-4-yl)-N-[1-[(2-fluoro-6-methoxyphenyl)methyl]-6-[(4-methoxyphenyl)-methylcarbamoyl]piperidin-3-yl]-1H-indazole-5-carboxamide?
The IUPAC name of 3-(1,2-dimethylpyridin-1-ium-4-yl)-N-[1-[(2-fluoro-6-methoxyphenyl)methyl]-6-[(4-methoxyphenyl)-methylcarbamoyl]piperidin-3-yl]-1H-indazole-5-carboxamide (CID 123309998) is 3-(1,2-dimethylpyridin-1-ium-4-yl)-N-[1-[(2-fluoro-6-methoxyphenyl)methyl]-6-[(4-methoxyphenyl)-methylcarbamoyl]piperidin-3-yl]-1H-indazole-5-carboxamide.
What is the SMILES notation for 3-(1,2-dimethylpyridin-1-ium-4-yl)-N-[1-[(2-fluoro-6-methoxyphenyl)methyl]-6-[(4-methoxyphenyl)-methylcarbamoyl]piperidin-3-yl]-1H-indazole-5-carboxamide?
The canonical SMILES for 3-(1,2-dimethylpyridin-1-ium-4-yl)-N-[1-[(2-fluoro-6-methoxyphenyl)methyl]-6-[(4-methoxyphenyl)-methylcarbamoyl]piperidin-3-yl]-1H-indazole-5-carboxamide is COc1ccc(N(C)C(=O)C2CCC(NC(=O)c3ccc4[nH]nc(-c5cc[n+](C)c(C)c5)c4c3)CN2Cc2c(F)cccc2OC)cc1.
What is the InChIKey of 3-(1,2-dimethylpyridin-1-ium-4-yl)-N-[1-[(2-fluoro-6-methoxyphenyl)methyl]-6-[(4-methoxyphenyl)-methylcarbamoyl]piperidin-3-yl]-1H-indazole-5-carboxamide?
The InChIKey is XGJPUCDKKUXENK-UHFFFAOYSA-O. The full InChI is InChI=1S/C37H39FN6O4/c1-23-19-24(17-18-42(23)2)35-29-20-25(9-15-32(29)40-41-35)36(45)39-26-10-16-33(37(46)43(3)27-11-13-28(47-4)14-12-27)44(21-26)22-30-31(38)7-6-8-34(30)48-5/h6-9,11-15,17-20,26,33H,10,16,21-22H2,1-5H3,(H,39,45)/p+1.
What are the key properties of 3-(1,2-dimethylpyridin-1-ium-4-yl)-N-[1-[(2-fluoro-6-methoxyphenyl)methyl]-6-[(4-methoxyphenyl)-methylcarbamoyl]piperidin-3-yl]-1H-indazole-5-carboxamide?
3-(1,2-dimethylpyridin-1-ium-4-yl)-N-[1-[(2-fluoro-6-methoxyphenyl)methyl]-6-[(4-methoxyphenyl)-methylcarbamoyl]piperidin-3-yl]-1H-indazole-5-carboxamide has a molecular weight of 651.76 g/mol, XLogP of 4.95, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,2-dimethylpyridin-1-ium-4-yl)-N-[1-[(2-fluoro-6-methoxyphenyl)methyl]-6-[(4-methoxyphenyl)-methylcarbamoyl]piperidin-3-yl]-1H-indazole-5-carboxamide is sourced from PubChem (CID 123309998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).