8-N-[4-(2H-tetrazol-5-yl)-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

C20H19F3N10O2 — CID 140824717

IUPAC8-N-[4-(2H-tetrazol-5-yl)-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(-c3nn[nH]n3)ccn1)C1CCN2C1)C(F)(F)F
InChIInChI=1S/C20H19F3N10O2/c1-10(20(21,22)23)25-18(34)13-2-3-14-17(26-13)33(12-5-7-32(14)9-12)19(35)27-15-8-11(4-6-24-15)16-28-30-31-29-16/h2-4,6,8,10,12H,5,7,9H2,1H3,(H,25,34)(H,24,27,35)(H,28,29,30,31)/t10-,12?/m1/s1
InChIKeyKQNAIEICLNTFNT-RWANSRKNSA-N
MW488.43 g/mol
LogP1.97
Rot. Bonds4

About 8-N-[4-(2H-tetrazol-5-yl)-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-(2H-tetrazol-5-yl)-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 140824717) has the molecular formula C20H19F3N10O2 and a molecular weight of 488.43 g/mol. Its IUPAC name is 8-N-[4-(2H-tetrazol-5-yl)-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-(2H-tetrazol-5-yl)-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 CID140824717
Molecular FormulaC20H19F3N10O2
Molecular Weight488.43 g/mol
Exact Mass488.16
IUPAC Name8-N-[4-(2H-tetrazol-5-yl)-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(-c3nn[nH]n3)ccn1)C1CCN2C1)C(F)(F)F
InChIInChI=1S/C20H19F3N10O2/c1-10(20(21,22)23)25-18(34)13-2-3-14-17(26-13)33(12-5-7-32(14)9-12)19(35)27-15-8-11(4-6-24-15)16-28-30-31-29-16/h2-4,6,8,10,12H,5,7,9H2,1H3,(H,25,34)(H,24,27,35)(H,28,29,30,31)/t10-,12?/m1/s1
InChIKeyKQNAIEICLNTFNT-RWANSRKNSA-N
XLogP1.97
TPSA144.92 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.43
LogP ≤ 51.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 8-N-[4-(2H-tetrazol-5-yl)-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

14-methyl-10-oxo-N-(1-propan-2-ylpyrazolo[3,4-b]pyridin-5-yl)-1,3,11-triazatricyclo[7.5.0.02,7]tetradeca-2(7),3,5,8-tetraene-4-carboxamide
CID 53242182
10-oxo-N-(1-propan-2-ylpyrazolo[3,4-b]pyridin-5-yl)-1,3,11-triazatricyclo[7.5.0.02,7]tetradeca-2(7),3,5,8-tetraene-4-carboxamide
CID 53242211
(6-methyl-2-(2H-1,2,3-triazol-2-yl)pyridin-3-yl)((2S,3R)-2-methyl-3-((5-(trifluoromethyl)pyrazin-2-yl)amino)piperidin-1-yl)methanone
CID 86270555
[(2S,3R)-2-methyl-3-[[5-(trifluoromethyl)pyridin-2-yl]amino]piperidin-1-yl]-[3-(triazol-2-yl)pyridin-2-yl]methanone
CID 86271115
[5-methyl-3-(triazol-2-yl)pyridin-2-yl]-[(2S,3R)-2-methyl-3-[[5-(trifluoromethyl)pyridin-2-yl]amino]piperidin-1-yl]methanone
CID 86271118
[5-methyl-3-(triazol-2-yl)pyridin-2-yl]-[(2S,3R)-2-methyl-3-[[5-(trifluoromethyl)pyrazin-2-yl]amino]piperidin-1-yl]methanone
CID 86271773
[6-methyl-2-(triazol-1-yl)pyridin-3-yl]-[(2S,3R)-2-methyl-3-[[5-(trifluoromethyl)pyridin-2-yl]amino]piperidin-1-yl]methanone
CID 86271867
[6-methyl-2-(triazol-1-yl)pyridin-3-yl]-[(2S,3R)-2-methyl-3-[[5-(trifluoromethyl)pyrazin-2-yl]amino]piperidin-1-yl]methanone
CID 86271869
[6-methyl-2-(triazol-2-yl)pyridin-3-yl]-[(2S,3R)-2-methyl-3-[[5-(trifluoromethyl)pyridin-2-yl]amino]piperidin-1-yl]methanone
CID 90405769
(6-methyl-2-(1H-1,2,3-triazol-1-yl)pyridin-3-yl)((2S,3R)-2-methyl-3-((5-(trifluoromethyl)pyrimidin-2-yl)amino)piperidin-1-yl)methanone
CID 90406151
[6-methyl-2-(triazol-1-yl)pyridin-3-yl]-[(2S,3R)-2-methyl-3-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-1-yl]methanone
CID 90442579
US9611277, Example 187
CID 117637631

Frequently Asked Questions

What is the IUPAC name of 8-N-[4-(2H-tetrazol-5-yl)-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-(2H-tetrazol-5-yl)-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 140824717) is 8-N-[4-(2H-tetrazol-5-yl)-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-(2H-tetrazol-5-yl)-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-(2H-tetrazol-5-yl)-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(-c3nn[nH]n3)ccn1)C1CCN2C1)C(F)(F)F.
What is the InChIKey of 8-N-[4-(2H-tetrazol-5-yl)-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 KQNAIEICLNTFNT-RWANSRKNSA-N. The full InChI is InChI=1S/C20H19F3N10O2/c1-10(20(21,22)23)25-18(34)13-2-3-14-17(26-13)33(12-5-7-32(14)9-12)19(35)27-15-8-11(4-6-24-15)16-28-30-31-29-16/h2-4,6,8,10,12H,5,7,9H2,1H3,(H,25,34)(H,24,27,35)(H,28,29,30,31)/t10-,12?/m1/s1.
What are the key properties of 8-N-[4-(2H-tetrazol-5-yl)-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-(2H-tetrazol-5-yl)-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 488.43 g/mol, XLogP of 1.97, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 8-N-[4-(2H-tetrazol-5-yl)-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 140824717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).