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

C22H24F3N7O4 — CID 140824613

IUPAC8-N-[4-(2-hydroxyethylcarbamoyl)-2-pyridinyl]-5-N-[(2R)-1,1,1-trifluoropropan-2-yl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide
SMILESC[C@@H](NC(=O)c1ccc2c(n1)N(C(=O)Nc1cc(C(=O)NCCO)ccn1)C1CCN2C1)C(F)(F)F
InChIInChI=1S/C22H24F3N7O4/c1-12(22(23,24)25)28-20(35)15-2-3-16-18(29-15)32(14-5-8-31(16)11-14)21(36)30-17-10-13(4-6-26-17)19(34)27-7-9-33/h2-4,6,10,12,14,33H,5,7-9,11H2,1H3,(H,27,34)(H,28,35)(H,26,30,36)/t12-,14?/m1/s1
InChIKeyYXZWIZYSTIGPFC-PUODRLBUSA-N
MW507.47 g/mol
LogP1.51
Rot. Bonds6

About 8-N-[4-(2-hydroxyethylcarbamoyl)-2-pyridinyl]-5-N-[(2R)-1,1,1-trifluoropropan-2-yl]-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-[(2R)-1,1,1-trifluoropropan-2-yl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide (PubChem CID 140824613) has the molecular formula C22H24F3N7O4 and a molecular weight of 507.47 g/mol. Its IUPAC name is 8-N-[4-(2-hydroxyethylcarbamoyl)-2-pyridinyl]-5-N-[(2R)-1,1,1-trifluoropropan-2-yl]-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-[(2R)-1,1,1-trifluoropropan-2-yl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide
PubChem CID140824613
Molecular FormulaC22H24F3N7O4
Molecular Weight507.47 g/mol
Exact Mass507.18
IUPAC Name8-N-[4-(2-hydroxyethylcarbamoyl)-2-pyridinyl]-5-N-[(2R)-1,1,1-trifluoropropan-2-yl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide
SMILESC[C@@H](NC(=O)c1ccc2c(n1)N(C(=O)Nc1cc(C(=O)NCCO)ccn1)C1CCN2C1)C(F)(F)F
InChIInChI=1S/C22H24F3N7O4/c1-12(22(23,24)25)28-20(35)15-2-3-16-18(29-15)32(14-5-8-31(16)11-14)21(36)30-17-10-13(4-6-26-17)19(34)27-7-9-33/h2-4,6,10,12,14,33H,5,7-9,11H2,1H3,(H,27,34)(H,28,35)(H,26,30,36)/t12-,14?/m1/s1
InChIKeyYXZWIZYSTIGPFC-PUODRLBUSA-N
XLogP1.51
TPSA139.79 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.47
LogP ≤ 51.51
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze 8-N-[4-(2-hydroxyethylcarbamoyl)-2-pyridinyl]-5-N-[(2R)-1,1,1-trifluoropropan-2-yl]-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

2-(1,1-difluoroethyl)-N-[5-[2-(2-hydroxyethylamino)-6-morpholin-4-ylpyridin-4-yl]-6-methylpyridin-3-yl]pyridine-4-carboxamide
CID 117610115
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
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
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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-[(2R)-1,1,1-trifluoropropan-2-yl]-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-[(2R)-1,1,1-trifluoropropan-2-yl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide (CID 140824613) is 8-N-[4-(2-hydroxyethylcarbamoyl)-2-pyridinyl]-5-N-[(2R)-1,1,1-trifluoropropan-2-yl]-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-[(2R)-1,1,1-trifluoropropan-2-yl]-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-[(2R)-1,1,1-trifluoropropan-2-yl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide is C[C@@H](NC(=O)c1ccc2c(n1)N(C(=O)Nc1cc(C(=O)NCCO)ccn1)C1CCN2C1)C(F)(F)F.
What is the InChIKey of 8-N-[4-(2-hydroxyethylcarbamoyl)-2-pyridinyl]-5-N-[(2R)-1,1,1-trifluoropropan-2-yl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide?
The InChIKey is YXZWIZYSTIGPFC-PUODRLBUSA-N. The full InChI is InChI=1S/C22H24F3N7O4/c1-12(22(23,24)25)28-20(35)15-2-3-16-18(29-15)32(14-5-8-31(16)11-14)21(36)30-17-10-13(4-6-26-17)19(34)27-7-9-33/h2-4,6,10,12,14,33H,5,7-9,11H2,1H3,(H,27,34)(H,28,35)(H,26,30,36)/t12-,14?/m1/s1.
What are the key properties of 8-N-[4-(2-hydroxyethylcarbamoyl)-2-pyridinyl]-5-N-[(2R)-1,1,1-trifluoropropan-2-yl]-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-[(2R)-1,1,1-trifluoropropan-2-yl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide has a molecular weight of 507.47 g/mol, XLogP of 1.51, 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-[(2R)-1,1,1-trifluoropropan-2-yl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide is sourced from PubChem (CID 140824613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).