8-N-[4-(2-hydroxyethylcarbamoyl)-2-pyridinyl]-5-N-(2,2,2-trifluoroethyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide

C21H22F3N7O4 — CID 140824798

IUPAC8-N-[4-(2-hydroxyethylcarbamoyl)-2-pyridinyl]-5-N-(2,2,2-trifluoroethyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide
SMILESO=C(NCCO)c1ccnc(NC(=O)N2c3nc(C(=O)NCC(F)(F)F)ccc3N3CCC2C3)c1
InChIInChI=1S/C21H22F3N7O4/c22-21(23,24)11-27-19(34)14-1-2-15-17(28-14)31(13-4-7-30(15)10-13)20(35)29-16-9-12(3-5-25-16)18(33)26-6-8-32/h1-3,5,9,13,32H,4,6-8,10-11H2,(H,26,33)(H,27,34)(H,25,29,35)
InChIKeyRBKCVILIHOEEGY-UHFFFAOYSA-N
MW493.45 g/mol
LogP1.12
Rot. Bonds6

About 8-N-[4-(2-hydroxyethylcarbamoyl)-2-pyridinyl]-5-N-(2,2,2-trifluoroethyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide

8-N-[4-(2-hydroxyethylcarbamoyl)-2-pyridinyl]-5-N-(2,2,2-trifluoroethyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide (PubChem CID 140824798) has the molecular formula C21H22F3N7O4 and a molecular weight of 493.45 g/mol. Its IUPAC name is 8-N-[4-(2-hydroxyethylcarbamoyl)-2-pyridinyl]-5-N-(2,2,2-trifluoroethyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide.

Molecular Properties

Compound Name8-N-[4-(2-hydroxyethylcarbamoyl)-2-pyridinyl]-5-N-(2,2,2-trifluoroethyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide
PubChem CID140824798
Molecular FormulaC21H22F3N7O4
Molecular Weight493.45 g/mol
Exact Mass493.17
IUPAC Name8-N-[4-(2-hydroxyethylcarbamoyl)-2-pyridinyl]-5-N-(2,2,2-trifluoroethyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide
SMILESO=C(NCCO)c1ccnc(NC(=O)N2c3nc(C(=O)NCC(F)(F)F)ccc3N3CCC2C3)c1
InChIInChI=1S/C21H22F3N7O4/c22-21(23,24)11-27-19(34)14-1-2-15-17(28-14)31(13-4-7-30(15)10-13)20(35)29-16-9-12(3-5-25-16)18(33)26-6-8-32/h1-3,5,9,13,32H,4,6-8,10-11H2,(H,26,33)(H,27,34)(H,25,29,35)
InChIKeyRBKCVILIHOEEGY-UHFFFAOYSA-N
XLogP1.12
TPSA139.79 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.45
LogP ≤ 51.12
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze 8-N-[4-(2-hydroxyethylcarbamoyl)-2-pyridinyl]-5-N-(2,2,2-trifluoroethyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide with MolForge

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Related Compounds

US10450301, Example 126
CID 142483649
N-[3-(2-ethylpiperidin-1-yl)propyl]-2-(6-oxopyrido[2,3-e]pyrrolo[1,2-a]pyrazin-5(6H)-yl)acetamide
CID 22553436
5-[[4-[(1R,5R)-8-(cyclopropanecarbonyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]-5-fluoropyrimidin-2-yl]amino]-N-ethyl-3-methylpyridine-2-carboxamide
CID 155518120
5-[[4-(4-Aminopiperidin-1-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]pyridine-2-carboxamide
CID 166626910
N-cyclopropyl-5-[[4-(piperidin-4-ylmethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]pyridine-2-carboxamide
CID 166626918
Morpholin-4-yl-[5-[[4-(piperidin-4-ylmethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-pyridinyl]methanone
CID 166631300
5-[[4-(4-Hydroxypiperidin-1-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]pyridine-2-carboxamide
CID 166634647
N-(4-fluorobenzyl)-4-(6-oxopyrido[2,3-e]pyrrolo[1,2-a]pyrazin-5(6H)-yl)butanamide
CID 16018903
6-[4-(3-amino-2-pyridyl)piperazine-1-carbonyl]-N-(2-hydroxyethyl)pyridine-3-carboxamide
CID 499729
6-[4-(3-amino-2-pyridyl)piperazine-1-carbonyl]-N-(2-hydroxy-1,1-dimethyl-ethyl)pyridine-3-carboxamide
CID 499730
6-[4-(3-amino-2-pyridyl)piperazine-1-carbonyl]-N-isopropyl-pyridine-3-carboxamide
CID 499731
2-[1-[3-(ethylamino)-2-pyridyl]piperazin-4-yl-carbonyl]-5-[N-(2-hydroxyethyl)carbamoyl]pyridine
CID 499733

Frequently Asked Questions

What is the IUPAC name of 8-N-[4-(2-hydroxyethylcarbamoyl)-2-pyridinyl]-5-N-(2,2,2-trifluoroethyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide?
The IUPAC name of 8-N-[4-(2-hydroxyethylcarbamoyl)-2-pyridinyl]-5-N-(2,2,2-trifluoroethyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide (CID 140824798) is 8-N-[4-(2-hydroxyethylcarbamoyl)-2-pyridinyl]-5-N-(2,2,2-trifluoroethyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide.
What is the SMILES notation for 8-N-[4-(2-hydroxyethylcarbamoyl)-2-pyridinyl]-5-N-(2,2,2-trifluoroethyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide?
The canonical SMILES for 8-N-[4-(2-hydroxyethylcarbamoyl)-2-pyridinyl]-5-N-(2,2,2-trifluoroethyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide is O=C(NCCO)c1ccnc(NC(=O)N2c3nc(C(=O)NCC(F)(F)F)ccc3N3CCC2C3)c1.
What is the InChIKey of 8-N-[4-(2-hydroxyethylcarbamoyl)-2-pyridinyl]-5-N-(2,2,2-trifluoroethyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide?
The InChIKey is RBKCVILIHOEEGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22F3N7O4/c22-21(23,24)11-27-19(34)14-1-2-15-17(28-14)31(13-4-7-30(15)10-13)20(35)29-16-9-12(3-5-25-16)18(33)26-6-8-32/h1-3,5,9,13,32H,4,6-8,10-11H2,(H,26,33)(H,27,34)(H,25,29,35).
What are the key properties of 8-N-[4-(2-hydroxyethylcarbamoyl)-2-pyridinyl]-5-N-(2,2,2-trifluoroethyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide?
8-N-[4-(2-hydroxyethylcarbamoyl)-2-pyridinyl]-5-N-(2,2,2-trifluoroethyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide has a molecular weight of 493.45 g/mol, XLogP of 1.12, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-N-[4-(2-hydroxyethylcarbamoyl)-2-pyridinyl]-5-N-(2,2,2-trifluoroethyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide is sourced from PubChem (CID 140824798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).