carbon dioxide;2-N,5-dimethylpyridine-2,3-diamine;N-[6-methyl-3-(methylamino)pyridazin-4-yl]-1-(phenylmethoxymethyl)-5-(trifluoromethyl)indole-2-carboxamide;2-methyl-1-(phenylmethoxymethyl)-5-(trifluoromethyl)indole

C50H49F6N9O5 — CID 161004305

IUPACcarbon dioxide;2-N,5-dimethylpyridine-2,3-diamine;N-[6-methyl-3-(methylamino)pyridazin-4-yl]-1-(phenylmethoxymethyl)-5-(trifluoromethyl)indole-2-carboxamide;2-methyl-1-(phenylmethoxymethyl)-5-(trifluoromethyl)indole
SMILESCNc1ncc(C)cc1N.CNc1nnc(C)cc1NC(=O)c1cc2cc(C(F)(F)F)ccc2n1COCc1ccccc1.Cc1cc2cc(C(F)(F)F)ccc2n1COCc1ccccc1.O=C=O
InChIInChI=1S/C24H22F3N5O2.C18H16F3NO.C7H11N3.CO2/c1-15-10-19(22(28-2)31-30-15)29-23(33)21-12-17-11-18(24(25,26)27)8-9-20(17)32(21)14-34-13-16-6-4-3-5-7-16;1-13-9-15-10-16(18(19,20)21)7-8-17(15)22(13)12-23-11-14-5-3-2-4-6-14;1-5-3-6(8)7(9-2)10-4-5;2-1-3/h3-12H,13-14H2,1-2H3,(H,28,31)(H,29,30,33);2-10H,11-12H2,1H3;3-4H,8H2,1-2H3,(H,9,10);
InChIKeyTWHMBJIZWKCDFL-UHFFFAOYSA-N
MW969.99 g/mol
LogP10.80
Rot. Bonds12

About carbon dioxide;2-N,5-dimethylpyridine-2,3-diamine;N-[6-methyl-3-(methylamino)pyridazin-4-yl]-1-(phenylmethoxymethyl)-5-(trifluoromethyl)indole-2-carboxamide;2-methyl-1-(phenylmethoxymethyl)-5-(trifluoromethyl)indole

carbon dioxide;2-N,5-dimethylpyridine-2,3-diamine;N-[6-methyl-3-(methylamino)pyridazin-4-yl]-1-(phenylmethoxymethyl)-5-(trifluoromethyl)indole-2-carboxamide;2-methyl-1-(phenylmethoxymethyl)-5-(trifluoromethyl)indole (PubChem CID 161004305) has the molecular formula C50H49F6N9O5 and a molecular weight of 969.99 g/mol. Its IUPAC name is carbon dioxide;2-N,5-dimethylpyridine-2,3-diamine;N-[6-methyl-3-(methylamino)pyridazin-4-yl]-1-(phenylmethoxymethyl)-5-(trifluoromethyl)indole-2-carboxamide;2-methyl-1-(phenylmethoxymethyl)-5-(trifluoromethyl)indole.

Molecular Properties

Compound Namecarbon dioxide;2-N,5-dimethylpyridine-2,3-diamine;N-[6-methyl-3-(methylamino)pyridazin-4-yl]-1-(phenylmethoxymethyl)-5-(trifluoromethyl)indole-2-carboxamide;2-methyl-1-(phenylmethoxymethyl)-5-(trifluoromethyl)indole
PubChem CID161004305
Molecular FormulaC50H49F6N9O5
Molecular Weight969.99 g/mol
Exact Mass969.38
IUPAC Namecarbon dioxide;2-N,5-dimethylpyridine-2,3-diamine;N-[6-methyl-3-(methylamino)pyridazin-4-yl]-1-(phenylmethoxymethyl)-5-(trifluoromethyl)indole-2-carboxamide;2-methyl-1-(phenylmethoxymethyl)-5-(trifluoromethyl)indole
SMILESCNc1ncc(C)cc1N.CNc1nnc(C)cc1NC(=O)c1cc2cc(C(F)(F)F)ccc2n1COCc1ccccc1.Cc1cc2cc(C(F)(F)F)ccc2n1COCc1ccccc1.O=C=O
InChIInChI=1S/C24H22F3N5O2.C18H16F3NO.C7H11N3.CO2/c1-15-10-19(22(28-2)31-30-15)29-23(33)21-12-17-11-18(24(25,26)27)8-9-20(17)32(21)14-34-13-16-6-4-3-5-7-16;1-13-9-15-10-16(18(19,20)21)7-8-17(15)22(13)12-23-11-14-5-3-2-4-6-14;1-5-3-6(8)7(9-2)10-4-5;2-1-3/h3-12H,13-14H2,1-2H3,(H,28,31)(H,29,30,33);2-10H,11-12H2,1H3;3-4H,8H2,1-2H3,(H,9,10);
InChIKeyTWHMBJIZWKCDFL-UHFFFAOYSA-N
XLogP10.80
TPSA180.31 Ų
H-Bond Donors4
H-Bond Acceptors13
Rotatable Bonds12
Heavy Atoms70
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500969.99
LogP ≤ 510.80
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1013

Analyze carbon dioxide;2-N,5-dimethylpyridine-2,3-diamine;N-[6-methyl-3-(methylamino)pyridazin-4-yl]-1-(phenylmethoxymethyl)-5-(trifluoromethyl)indole-2-carboxamide;2-methyl-1-(phenylmethoxymethyl)-5-(trifluoromethyl)indole with MolForge

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Related Compounds

US11053253, Cmp No. T-138
CID 153306936
Ethyl 4-{2-[2-(1-methyl-1H-indol-3-YL)-5-oxo-4H,5H,6H,7H-pyrazolo[1,5-A]pyrimidin-4-YL]acetamido}benzoate
CID 46349668
[3-Ethyl-2,6-dioxo-1-propyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]purin-7-yl]methyl 4-piperazin-1-ylbenzoate
CID 53251442
[3-Ethyl-2,6-dioxo-1-propyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]purin-7-yl]methyl 2-piperazin-1-ylbenzoate
CID 66813179
Ethyl 4-[[4-[4-amino-3-[1-[(2-fluorophenyl)methyl]indol-5-yl]pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexyl]amino]benzoate
CID 68457062
2-(Phenylmethoxycarbonylamino)-3-[[1-[3-(pyridin-2-ylamino)propyl]indazole-5-carbonyl]amino]propanoic acid;2,2,2-trifluoroacetic acid
CID 70246669
(2S)-2-(phenylmethoxycarbonylamino)-3-[[1-[3-(pyridin-2-ylamino)propyl]indazole-5-carbonyl]amino]propanoic acid;2,2,2-trifluoroacetic acid
CID 70246671
(2,2,2-trifluoroacetyl) (2S)-2-(phenylmethoxycarbonylamino)-3-[[1-[3-(pyridin-2-ylamino)propyl]indazole-5-carbonyl]amino]propanoate
CID 88231839
3-[(1S,2S)-1-[2-[(4S)-2-(4-fluoro-3,5-dimethylphenyl)-4-methyl-3-(2-oxo-1H-imidazol-3-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carbonyl]-5-(2-methoxy-3-methyl-4-pyridinyl)indol-1-yl]-2-methylcyclopropyl]-4H-1,2,4-oxadiazol-5-one
CID 137291913
3-[(1S,2S)-1-[2-[2-(4-fluoro-3,5-dimethylphenyl)-3-(2-oxo-1H-imidazol-3-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carbonyl]-5-(2-methoxy-3-methyl-4-pyridinyl)indol-1-yl]-2-methylcyclopropyl]-4H-1,2,4-oxadiazol-5-one
CID 137298454
N-[2-(methylamino)-5-(trifluoromethyl)pyridin-3-yl]-1-(phenylmethoxymethyl)-5-(trifluoromethyl)indole-2-carboxamide
CID 138606825
N-[3-(methylamino)-6-(trifluoromethyl)pyridazin-4-yl]-1-(phenylmethoxymethyl)-5-(trifluoromethyl)indole-2-carboxamide
CID 138715700

Frequently Asked Questions

What is the IUPAC name of carbon dioxide;2-N,5-dimethylpyridine-2,3-diamine;N-[6-methyl-3-(methylamino)pyridazin-4-yl]-1-(phenylmethoxymethyl)-5-(trifluoromethyl)indole-2-carboxamide;2-methyl-1-(phenylmethoxymethyl)-5-(trifluoromethyl)indole?
The IUPAC name of carbon dioxide;2-N,5-dimethylpyridine-2,3-diamine;N-[6-methyl-3-(methylamino)pyridazin-4-yl]-1-(phenylmethoxymethyl)-5-(trifluoromethyl)indole-2-carboxamide;2-methyl-1-(phenylmethoxymethyl)-5-(trifluoromethyl)indole (CID 161004305) is carbon dioxide;2-N,5-dimethylpyridine-2,3-diamine;N-[6-methyl-3-(methylamino)pyridazin-4-yl]-1-(phenylmethoxymethyl)-5-(trifluoromethyl)indole-2-carboxamide;2-methyl-1-(phenylmethoxymethyl)-5-(trifluoromethyl)indole.
What is the SMILES notation for carbon dioxide;2-N,5-dimethylpyridine-2,3-diamine;N-[6-methyl-3-(methylamino)pyridazin-4-yl]-1-(phenylmethoxymethyl)-5-(trifluoromethyl)indole-2-carboxamide;2-methyl-1-(phenylmethoxymethyl)-5-(trifluoromethyl)indole?
The canonical SMILES for carbon dioxide;2-N,5-dimethylpyridine-2,3-diamine;N-[6-methyl-3-(methylamino)pyridazin-4-yl]-1-(phenylmethoxymethyl)-5-(trifluoromethyl)indole-2-carboxamide;2-methyl-1-(phenylmethoxymethyl)-5-(trifluoromethyl)indole is CNc1ncc(C)cc1N.CNc1nnc(C)cc1NC(=O)c1cc2cc(C(F)(F)F)ccc2n1COCc1ccccc1.Cc1cc2cc(C(F)(F)F)ccc2n1COCc1ccccc1.O=C=O.
What is the InChIKey of carbon dioxide;2-N,5-dimethylpyridine-2,3-diamine;N-[6-methyl-3-(methylamino)pyridazin-4-yl]-1-(phenylmethoxymethyl)-5-(trifluoromethyl)indole-2-carboxamide;2-methyl-1-(phenylmethoxymethyl)-5-(trifluoromethyl)indole?
The InChIKey is TWHMBJIZWKCDFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22F3N5O2.C18H16F3NO.C7H11N3.CO2/c1-15-10-19(22(28-2)31-30-15)29-23(33)21-12-17-11-18(24(25,26)27)8-9-20(17)32(21)14-34-13-16-6-4-3-5-7-16;1-13-9-15-10-16(18(19,20)21)7-8-17(15)22(13)12-23-11-14-5-3-2-4-6-14;1-5-3-6(8)7(9-2)10-4-5;2-1-3/h3-12H,13-14H2,1-2H3,(H,28,31)(H,29,30,33);2-10H,11-12H2,1H3;3-4H,8H2,1-2H3,(H,9,10);.
What are the key properties of carbon dioxide;2-N,5-dimethylpyridine-2,3-diamine;N-[6-methyl-3-(methylamino)pyridazin-4-yl]-1-(phenylmethoxymethyl)-5-(trifluoromethyl)indole-2-carboxamide;2-methyl-1-(phenylmethoxymethyl)-5-(trifluoromethyl)indole?
carbon dioxide;2-N,5-dimethylpyridine-2,3-diamine;N-[6-methyl-3-(methylamino)pyridazin-4-yl]-1-(phenylmethoxymethyl)-5-(trifluoromethyl)indole-2-carboxamide;2-methyl-1-(phenylmethoxymethyl)-5-(trifluoromethyl)indole has a molecular weight of 969.99 g/mol, XLogP of 10.80, 12 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for carbon dioxide;2-N,5-dimethylpyridine-2,3-diamine;N-[6-methyl-3-(methylamino)pyridazin-4-yl]-1-(phenylmethoxymethyl)-5-(trifluoromethyl)indole-2-carboxamide;2-methyl-1-(phenylmethoxymethyl)-5-(trifluoromethyl)indole is sourced from PubChem (CID 161004305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).