ethyl 1-oxo-2-propan-2-yl-3H-pyrrolo[3,4-c]pyridine-6-carboxylate;1-oxo-2-propan-2-yl-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-3H-pyrrolo[3,4-c]pyridine-6-carboxamide;6-(4-propan-2-yl-1,2,4-triazol-3-yl)pyridin-2-amine

C44H52N14O5 — CID 158564302

IUPACethyl 1-oxo-2-propan-2-yl-3H-pyrrolo[3,4-c]pyridine-6-carboxylate;1-oxo-2-propan-2-yl-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-3H-pyrrolo[3,4-c]pyridine-6-carboxamide;6-(4-propan-2-yl-1,2,4-triazol-3-yl)pyridin-2-amine
SMILESCC(C)N1Cc2cnc(C(=O)Nc3cccc(-c4nncn4C(C)C)n3)cc2C1=O.CC(C)n1cnnc1-c1cccc(N)n1.CCOC(=O)c1cc2c(cn1)CN(C(C)C)C2=O
InChIInChI=1S/C21H23N7O2.C13H16N2O3.C10H13N5/c1-12(2)27-10-14-9-22-17(8-15(14)21(27)30)20(29)25-18-7-5-6-16(24-18)19-26-23-11-28(19)13(3)4;1-4-18-13(17)11-5-10-9(6-14-11)7-15(8(2)3)12(10)16;1-7(2)15-6-12-14-10(15)8-4-3-5-9(11)13-8/h5-9,11-13H,10H2,1-4H3,(H,24,25,29);5-6,8H,4,7H2,1-3H3;3-7H,1-2H3,(H2,11,13)
InChIKeyHRGYNJSMBXLNCO-UHFFFAOYSA-N
MW856.99 g/mol
LogP6.06
Rot. Bonds10

About ethyl 1-oxo-2-propan-2-yl-3H-pyrrolo[3,4-c]pyridine-6-carboxylate;1-oxo-2-propan-2-yl-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-3H-pyrrolo[3,4-c]pyridine-6-carboxamide;6-(4-propan-2-yl-1,2,4-triazol-3-yl)pyridin-2-amine

ethyl 1-oxo-2-propan-2-yl-3H-pyrrolo[3,4-c]pyridine-6-carboxylate;1-oxo-2-propan-2-yl-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-3H-pyrrolo[3,4-c]pyridine-6-carboxamide;6-(4-propan-2-yl-1,2,4-triazol-3-yl)pyridin-2-amine (PubChem CID 158564302) has the molecular formula C44H52N14O5 and a molecular weight of 856.99 g/mol. Its IUPAC name is ethyl 1-oxo-2-propan-2-yl-3H-pyrrolo[3,4-c]pyridine-6-carboxylate;1-oxo-2-propan-2-yl-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-3H-pyrrolo[3,4-c]pyridine-6-carboxamide;6-(4-propan-2-yl-1,2,4-triazol-3-yl)pyridin-2-amine.

Molecular Properties

Compound Nameethyl 1-oxo-2-propan-2-yl-3H-pyrrolo[3,4-c]pyridine-6-carboxylate;1-oxo-2-propan-2-yl-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-3H-pyrrolo[3,4-c]pyridine-6-carboxamide;6-(4-propan-2-yl-1,2,4-triazol-3-yl)pyridin-2-amine
PubChem CID158564302
Molecular FormulaC44H52N14O5
Molecular Weight856.99 g/mol
Exact Mass856.42
IUPAC Nameethyl 1-oxo-2-propan-2-yl-3H-pyrrolo[3,4-c]pyridine-6-carboxylate;1-oxo-2-propan-2-yl-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-3H-pyrrolo[3,4-c]pyridine-6-carboxamide;6-(4-propan-2-yl-1,2,4-triazol-3-yl)pyridin-2-amine
SMILESCC(C)N1Cc2cnc(C(=O)Nc3cccc(-c4nncn4C(C)C)n3)cc2C1=O.CC(C)n1cnnc1-c1cccc(N)n1.CCOC(=O)c1cc2c(cn1)CN(C(C)C)C2=O
InChIInChI=1S/C21H23N7O2.C13H16N2O3.C10H13N5/c1-12(2)27-10-14-9-22-17(8-15(14)21(27)30)20(29)25-18-7-5-6-16(24-18)19-26-23-11-28(19)13(3)4;1-4-18-13(17)11-5-10-9(6-14-11)7-15(8(2)3)12(10)16;1-7(2)15-6-12-14-10(15)8-4-3-5-9(11)13-8/h5-9,11-13H,10H2,1-4H3,(H,24,25,29);5-6,8H,4,7H2,1-3H3;3-7H,1-2H3,(H2,11,13)
InChIKeyHRGYNJSMBXLNCO-UHFFFAOYSA-N
XLogP6.06
TPSA235.02 Ų
H-Bond Donors2
H-Bond Acceptors16
Rotatable Bonds10
Heavy Atoms63
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500856.99
LogP ≤ 56.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1016

Analyze ethyl 1-oxo-2-propan-2-yl-3H-pyrrolo[3,4-c]pyridine-6-carboxylate;1-oxo-2-propan-2-yl-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-3H-pyrrolo[3,4-c]pyridine-6-carboxamide;6-(4-propan-2-yl-1,2,4-triazol-3-yl)pyridin-2-amine with MolForge

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Launch Full Analysis

Related Compounds

US10450301, Example 179
CID 135387671
US10450301, Example 178
CID 145751548
US10450301, Example 180
CID 145751422
N-[4-[2-[3-[6-[[5-fluoro-1-(pyridin-3-ylmethyl)indole-6-carbonyl]amino]-2-pyridinyl]-1,2,4-triazol-4-yl]propyl]-6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-1-(2-phenylmethoxyethyl)imidazo[4,5-c]pyridine-6-carboxamide
CID 154991763
methyl 2-[6-amino-4-(trifluoromethyl)-3-pyridinyl]-4-morpholin-4-yl-7-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazine-6-carboxylate;methyl 2-[6-(2,2-dimethylpropanoylamino)-4-(trifluoromethyl)-3-pyridinyl]-4-morpholin-4-yl-7-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazine-6-carboxylate;methyl 2-[6-(2,2-dimethylpropanoylamino)-4-(trifluoromethyl)-3-pyridinyl]-4-oxo-3H-pyrrolo[2,1-f][1,2,4]triazine-6-carboxylate;methyl 2-[6-(2,2-dimethylpropanoylamino)-4-(trifluoromethyl)-3-pyridinyl]-4-oxo-7-(trifluoromethyl)-3H-pyrrolo[2,1-f][1,2,4]triazine-6-carboxylate
CID 161734943
1-[6-[5-[4-[4-[2-(2,6-Dioxo-3-piperidyl)-1-oxo-isoindolin-5-yl]piperazin-1-yl]-4-oxo-butyl]-1,2,4-oxadiazol-3-yl]-5-methyl-3-pyridyl]-3-(7-tetrahydrofuran-2-ylpyrazolo[1,5-a]pyrimidin-6-yl)urea
CID 169161627
1-[6-[5-[3-[4-[2-(2,6-Dioxo-3-piperidyl)-1-oxo-isoindolin-5-yl]piperazin-1-yl]propyl]-1,2,4-oxadiazol-3-yl]-5-methyl-3-pyridyl]-3-(7-tetrahydrofuran-2-ylpyrazolo[1,5-a]pyrimidin-6-yl)urea
CID 169161764
1-[6-[5-[6-[4-[2-(2,6-Dioxo-3-piperidyl)-1-oxo-isoindolin-5-yl]piperazin-1-yl]-6-oxo-hexyl]-1,2,4-oxadiazol-3-yl]-5-methyl-3-pyridyl]-3-(7-tetrahydrofuran-2-ylpyrazolo[1,5-a]pyrimidin-6-yl)urea
CID 169161885
(4-(8-(5-(4-(Oxetan-3-yl)piperazin-1-yl)pyridin-2-ylamino)[1,2,4]triazolo[1,5-a]pyridin-6-yl)-2-(1-oxo-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-2(1H)-yl)pyridin-3-yl)methyl Acetate
CID 86684162
(4-(1-Methyl-5-(5-methyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-ylamino)-6-oxo-1,6-dihydropyridin-3-yl)-2-(1-oxo-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-2(1H)-yl)pyridin-3-yl)methyl acetate
CID 86684195
(4-(1-Methyl-5-(5-(oxetan-3-yl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-ylamino)-6-oxo-1,6-dihydropyridin-3-yl)-2-(1-oxo-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-2(1H)-yl)pyridin-3-yl)methyl Acetate
CID 86684222
(4-(5-(6,7-Dihydro-4H-pyrazolo[5,1-c][1,4]oxazin-2-ylamino)-1-methyl-6-oxo-1,6-dihydropyridin-3-yl)-2-(1-oxo-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-2(1H)-yl)pyridin-3-yl)methyl Acetate
CID 86684230

Frequently Asked Questions

What is the IUPAC name of ethyl 1-oxo-2-propan-2-yl-3H-pyrrolo[3,4-c]pyridine-6-carboxylate;1-oxo-2-propan-2-yl-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-3H-pyrrolo[3,4-c]pyridine-6-carboxamide;6-(4-propan-2-yl-1,2,4-triazol-3-yl)pyridin-2-amine?
The IUPAC name of ethyl 1-oxo-2-propan-2-yl-3H-pyrrolo[3,4-c]pyridine-6-carboxylate;1-oxo-2-propan-2-yl-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-3H-pyrrolo[3,4-c]pyridine-6-carboxamide;6-(4-propan-2-yl-1,2,4-triazol-3-yl)pyridin-2-amine (CID 158564302) is ethyl 1-oxo-2-propan-2-yl-3H-pyrrolo[3,4-c]pyridine-6-carboxylate;1-oxo-2-propan-2-yl-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-3H-pyrrolo[3,4-c]pyridine-6-carboxamide;6-(4-propan-2-yl-1,2,4-triazol-3-yl)pyridin-2-amine.
What is the SMILES notation for ethyl 1-oxo-2-propan-2-yl-3H-pyrrolo[3,4-c]pyridine-6-carboxylate;1-oxo-2-propan-2-yl-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-3H-pyrrolo[3,4-c]pyridine-6-carboxamide;6-(4-propan-2-yl-1,2,4-triazol-3-yl)pyridin-2-amine?
The canonical SMILES for ethyl 1-oxo-2-propan-2-yl-3H-pyrrolo[3,4-c]pyridine-6-carboxylate;1-oxo-2-propan-2-yl-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-3H-pyrrolo[3,4-c]pyridine-6-carboxamide;6-(4-propan-2-yl-1,2,4-triazol-3-yl)pyridin-2-amine is CC(C)N1Cc2cnc(C(=O)Nc3cccc(-c4nncn4C(C)C)n3)cc2C1=O.CC(C)n1cnnc1-c1cccc(N)n1.CCOC(=O)c1cc2c(cn1)CN(C(C)C)C2=O.
What is the InChIKey of ethyl 1-oxo-2-propan-2-yl-3H-pyrrolo[3,4-c]pyridine-6-carboxylate;1-oxo-2-propan-2-yl-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-3H-pyrrolo[3,4-c]pyridine-6-carboxamide;6-(4-propan-2-yl-1,2,4-triazol-3-yl)pyridin-2-amine?
The InChIKey is HRGYNJSMBXLNCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N7O2.C13H16N2O3.C10H13N5/c1-12(2)27-10-14-9-22-17(8-15(14)21(27)30)20(29)25-18-7-5-6-16(24-18)19-26-23-11-28(19)13(3)4;1-4-18-13(17)11-5-10-9(6-14-11)7-15(8(2)3)12(10)16;1-7(2)15-6-12-14-10(15)8-4-3-5-9(11)13-8/h5-9,11-13H,10H2,1-4H3,(H,24,25,29);5-6,8H,4,7H2,1-3H3;3-7H,1-2H3,(H2,11,13).
What are the key properties of ethyl 1-oxo-2-propan-2-yl-3H-pyrrolo[3,4-c]pyridine-6-carboxylate;1-oxo-2-propan-2-yl-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-3H-pyrrolo[3,4-c]pyridine-6-carboxamide;6-(4-propan-2-yl-1,2,4-triazol-3-yl)pyridin-2-amine?
ethyl 1-oxo-2-propan-2-yl-3H-pyrrolo[3,4-c]pyridine-6-carboxylate;1-oxo-2-propan-2-yl-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-3H-pyrrolo[3,4-c]pyridine-6-carboxamide;6-(4-propan-2-yl-1,2,4-triazol-3-yl)pyridin-2-amine has a molecular weight of 856.99 g/mol, XLogP of 6.06, 10 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-oxo-2-propan-2-yl-3H-pyrrolo[3,4-c]pyridine-6-carboxylate;1-oxo-2-propan-2-yl-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-3H-pyrrolo[3,4-c]pyridine-6-carboxamide;6-(4-propan-2-yl-1,2,4-triazol-3-yl)pyridin-2-amine is sourced from PubChem (CID 158564302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).