8-N-[4-(2-hydroxyethoxy)-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

C21H23F3N6O4 — CID 140824824

IUPAC8-N-[4-(2-hydroxyethoxy)-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(OCCO)ccn1)C1CCN2C1)C(F)(F)F
InChIInChI=1S/C21H23F3N6O4/c1-12(21(22,23)24)26-19(32)15-2-3-16-18(27-15)30(13-5-7-29(16)11-13)20(33)28-17-10-14(4-6-25-17)34-9-8-31/h2-4,6,10,12-13,31H,5,7-9,11H2,1H3,(H,26,32)(H,25,28,33)/t12-,13?/m1/s1
InChIKeyJSZDDGLHUSJASF-PZORYLMUSA-N
MW480.45 g/mol
LogP2.16
Rot. Bonds6

About 8-N-[4-(2-hydroxyethoxy)-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-hydroxyethoxy)-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 140824824) has the molecular formula C21H23F3N6O4 and a molecular weight of 480.45 g/mol. Its IUPAC name is 8-N-[4-(2-hydroxyethoxy)-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-hydroxyethoxy)-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 CID140824824
Molecular FormulaC21H23F3N6O4
Molecular Weight480.45 g/mol
Exact Mass480.17
IUPAC Name8-N-[4-(2-hydroxyethoxy)-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(OCCO)ccn1)C1CCN2C1)C(F)(F)F
InChIInChI=1S/C21H23F3N6O4/c1-12(21(22,23)24)26-19(32)15-2-3-16-18(27-15)30(13-5-7-29(16)11-13)20(33)28-17-10-14(4-6-25-17)34-9-8-31/h2-4,6,10,12-13,31H,5,7-9,11H2,1H3,(H,26,32)(H,25,28,33)/t12-,13?/m1/s1
InChIKeyJSZDDGLHUSJASF-PZORYLMUSA-N
XLogP2.16
TPSA119.92 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.45
LogP ≤ 52.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 8-N-[4-(2-hydroxyethoxy)-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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Frequently Asked Questions

What is the IUPAC name of 8-N-[4-(2-hydroxyethoxy)-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-hydroxyethoxy)-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 140824824) is 8-N-[4-(2-hydroxyethoxy)-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-hydroxyethoxy)-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-hydroxyethoxy)-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(OCCO)ccn1)C1CCN2C1)C(F)(F)F.
What is the InChIKey of 8-N-[4-(2-hydroxyethoxy)-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 JSZDDGLHUSJASF-PZORYLMUSA-N. The full InChI is InChI=1S/C21H23F3N6O4/c1-12(21(22,23)24)26-19(32)15-2-3-16-18(27-15)30(13-5-7-29(16)11-13)20(33)28-17-10-14(4-6-25-17)34-9-8-31/h2-4,6,10,12-13,31H,5,7-9,11H2,1H3,(H,26,32)(H,25,28,33)/t12-,13?/m1/s1.
What are the key properties of 8-N-[4-(2-hydroxyethoxy)-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-hydroxyethoxy)-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 480.45 g/mol, XLogP of 2.16, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-N-[4-(2-hydroxyethoxy)-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 140824824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).