(9S)-8-N-[4-(2-methyl-1,3-oxazol-5-yl)-2-pyridinyl]-5-N-(1,1,1-trifluoropropan-2-yl)-1,4,6,8-tetrazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-5,8-dicarboxamide

C22H21F3N8O3 — CID 135370681

IUPAC(9S)-8-N-[4-(2-methyl-1,3-oxazol-5-yl)-2-pyridinyl]-5-N-(1,1,1-trifluoropropan-2-yl)-1,4,6,8-tetrazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-5,8-dicarboxamide
SMILESCc1ncc(-c2ccnc(NC(=O)N3c4nc(C(=O)NC(C)C(F)(F)F)ncc4N4CC[C@H]3C4)c2)o1
InChIInChI=1S/C22H21F3N8O3/c1-11(22(23,24)25)29-20(34)18-28-8-15-19(31-18)33(14-4-6-32(15)10-14)21(35)30-17-7-13(3-5-26-17)16-9-27-12(2)36-16/h3,5,7-9,11,14H,4,6,10H2,1-2H3,(H,29,34)(H,26,30,35)/t11?,14-/m0/s1
InChIKeyMYRNBYAIYNZVGX-IAXJKZSUSA-N
MW502.46 g/mol
LogP3.15
Rot. Bonds4

About (9S)-8-N-[4-(2-methyl-1,3-oxazol-5-yl)-2-pyridinyl]-5-N-(1,1,1-trifluoropropan-2-yl)-1,4,6,8-tetrazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-5,8-dicarboxamide

(9S)-8-N-[4-(2-methyl-1,3-oxazol-5-yl)-2-pyridinyl]-5-N-(1,1,1-trifluoropropan-2-yl)-1,4,6,8-tetrazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-5,8-dicarboxamide (PubChem CID 135370681) has the molecular formula C22H21F3N8O3 and a molecular weight of 502.46 g/mol. Its IUPAC name is (9S)-8-N-[4-(2-methyl-1,3-oxazol-5-yl)-2-pyridinyl]-5-N-(1,1,1-trifluoropropan-2-yl)-1,4,6,8-tetrazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-5,8-dicarboxamide.

Molecular Properties

Compound Name(9S)-8-N-[4-(2-methyl-1,3-oxazol-5-yl)-2-pyridinyl]-5-N-(1,1,1-trifluoropropan-2-yl)-1,4,6,8-tetrazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-5,8-dicarboxamide
PubChem CID135370681
Molecular FormulaC22H21F3N8O3
Molecular Weight502.46 g/mol
Exact Mass502.17
IUPAC Name(9S)-8-N-[4-(2-methyl-1,3-oxazol-5-yl)-2-pyridinyl]-5-N-(1,1,1-trifluoropropan-2-yl)-1,4,6,8-tetrazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-5,8-dicarboxamide
SMILESCc1ncc(-c2ccnc(NC(=O)N3c4nc(C(=O)NC(C)C(F)(F)F)ncc4N4CC[C@H]3C4)c2)o1
InChIInChI=1S/C22H21F3N8O3/c1-11(22(23,24)25)29-20(34)18-28-8-15-19(31-18)33(14-4-6-32(15)10-14)21(35)30-17-7-13(3-5-26-17)16-9-27-12(2)36-16/h3,5,7-9,11,14H,4,6,10H2,1-2H3,(H,29,34)(H,26,30,35)/t11?,14-/m0/s1
InChIKeyMYRNBYAIYNZVGX-IAXJKZSUSA-N
XLogP3.15
TPSA129.38 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.46
LogP ≤ 53.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze (9S)-8-N-[4-(2-methyl-1,3-oxazol-5-yl)-2-pyridinyl]-5-N-(1,1,1-trifluoropropan-2-yl)-1,4,6,8-tetrazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-5,8-dicarboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (9S)-8-N-[4-(2-methyl-1,3-oxazol-5-yl)-2-pyridinyl]-5-N-(1,1,1-trifluoropropan-2-yl)-1,4,6,8-tetrazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-5,8-dicarboxamide?
The IUPAC name of (9S)-8-N-[4-(2-methyl-1,3-oxazol-5-yl)-2-pyridinyl]-5-N-(1,1,1-trifluoropropan-2-yl)-1,4,6,8-tetrazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-5,8-dicarboxamide (CID 135370681) is (9S)-8-N-[4-(2-methyl-1,3-oxazol-5-yl)-2-pyridinyl]-5-N-(1,1,1-trifluoropropan-2-yl)-1,4,6,8-tetrazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-5,8-dicarboxamide.
What is the SMILES notation for (9S)-8-N-[4-(2-methyl-1,3-oxazol-5-yl)-2-pyridinyl]-5-N-(1,1,1-trifluoropropan-2-yl)-1,4,6,8-tetrazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-5,8-dicarboxamide?
The canonical SMILES for (9S)-8-N-[4-(2-methyl-1,3-oxazol-5-yl)-2-pyridinyl]-5-N-(1,1,1-trifluoropropan-2-yl)-1,4,6,8-tetrazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-5,8-dicarboxamide is Cc1ncc(-c2ccnc(NC(=O)N3c4nc(C(=O)NC(C)C(F)(F)F)ncc4N4CC[C@H]3C4)c2)o1.
What is the InChIKey of (9S)-8-N-[4-(2-methyl-1,3-oxazol-5-yl)-2-pyridinyl]-5-N-(1,1,1-trifluoropropan-2-yl)-1,4,6,8-tetrazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-5,8-dicarboxamide?
The InChIKey is MYRNBYAIYNZVGX-IAXJKZSUSA-N. The full InChI is InChI=1S/C22H21F3N8O3/c1-11(22(23,24)25)29-20(34)18-28-8-15-19(31-18)33(14-4-6-32(15)10-14)21(35)30-17-7-13(3-5-26-17)16-9-27-12(2)36-16/h3,5,7-9,11,14H,4,6,10H2,1-2H3,(H,29,34)(H,26,30,35)/t11?,14-/m0/s1.
What are the key properties of (9S)-8-N-[4-(2-methyl-1,3-oxazol-5-yl)-2-pyridinyl]-5-N-(1,1,1-trifluoropropan-2-yl)-1,4,6,8-tetrazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-5,8-dicarboxamide?
(9S)-8-N-[4-(2-methyl-1,3-oxazol-5-yl)-2-pyridinyl]-5-N-(1,1,1-trifluoropropan-2-yl)-1,4,6,8-tetrazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-5,8-dicarboxamide has a molecular weight of 502.46 g/mol, XLogP of 3.15, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (9S)-8-N-[4-(2-methyl-1,3-oxazol-5-yl)-2-pyridinyl]-5-N-(1,1,1-trifluoropropan-2-yl)-1,4,6,8-tetrazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-5,8-dicarboxamide is sourced from PubChem (CID 135370681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).