(9S)-3-methyl-8-N-[4-(2-methyl-1,3-oxazol-5-yl)-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

C23H22F3N7O3 — CID 121352527

IUPAC(9S)-3-methyl-8-N-[4-(2-methyl-1,3-oxazol-5-yl)-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
SMILESCc1ncc(-c2ccnc(NC(=O)N3c4nc(C(=O)NCC(F)(F)F)cc(C)c4N4CC[C@H]3C4)c2)o1
InChIInChI=1S/C23H22F3N7O3/c1-12-7-16(21(34)29-11-23(24,25)26)30-20-19(12)32-6-4-15(10-32)33(20)22(35)31-18-8-14(3-5-27-18)17-9-28-13(2)36-17/h3,5,7-9,15H,4,6,10-11H2,1-2H3,(H,29,34)(H,27,31,35)/t15-/m0/s1
InChIKeyUSOZTFZNMMZQDB-HNNXBMFYSA-N
MW501.47 g/mol
LogP3.67
Rot. Bonds4

About (9S)-3-methyl-8-N-[4-(2-methyl-1,3-oxazol-5-yl)-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

(9S)-3-methyl-8-N-[4-(2-methyl-1,3-oxazol-5-yl)-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 121352527) has the molecular formula C23H22F3N7O3 and a molecular weight of 501.47 g/mol. Its IUPAC name is (9S)-3-methyl-8-N-[4-(2-methyl-1,3-oxazol-5-yl)-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 Name(9S)-3-methyl-8-N-[4-(2-methyl-1,3-oxazol-5-yl)-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 CID121352527
Molecular FormulaC23H22F3N7O3
Molecular Weight501.47 g/mol
Exact Mass501.17
IUPAC Name(9S)-3-methyl-8-N-[4-(2-methyl-1,3-oxazol-5-yl)-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
SMILESCc1ncc(-c2ccnc(NC(=O)N3c4nc(C(=O)NCC(F)(F)F)cc(C)c4N4CC[C@H]3C4)c2)o1
InChIInChI=1S/C23H22F3N7O3/c1-12-7-16(21(34)29-11-23(24,25)26)30-20-19(12)32-6-4-15(10-32)33(20)22(35)31-18-8-14(3-5-27-18)17-9-28-13(2)36-17/h3,5,7-9,15H,4,6,10-11H2,1-2H3,(H,29,34)(H,27,31,35)/t15-/m0/s1
InChIKeyUSOZTFZNMMZQDB-HNNXBMFYSA-N
XLogP3.67
TPSA116.49 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.47
LogP ≤ 53.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (9S)-3-methyl-8-N-[4-(2-methyl-1,3-oxazol-5-yl)-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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Frequently Asked Questions

What is the IUPAC name of (9S)-3-methyl-8-N-[4-(2-methyl-1,3-oxazol-5-yl)-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 (9S)-3-methyl-8-N-[4-(2-methyl-1,3-oxazol-5-yl)-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 121352527) is (9S)-3-methyl-8-N-[4-(2-methyl-1,3-oxazol-5-yl)-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 (9S)-3-methyl-8-N-[4-(2-methyl-1,3-oxazol-5-yl)-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 (9S)-3-methyl-8-N-[4-(2-methyl-1,3-oxazol-5-yl)-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 Cc1ncc(-c2ccnc(NC(=O)N3c4nc(C(=O)NCC(F)(F)F)cc(C)c4N4CC[C@H]3C4)c2)o1.
What is the InChIKey of (9S)-3-methyl-8-N-[4-(2-methyl-1,3-oxazol-5-yl)-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 USOZTFZNMMZQDB-HNNXBMFYSA-N. The full InChI is InChI=1S/C23H22F3N7O3/c1-12-7-16(21(34)29-11-23(24,25)26)30-20-19(12)32-6-4-15(10-32)33(20)22(35)31-18-8-14(3-5-27-18)17-9-28-13(2)36-17/h3,5,7-9,15H,4,6,10-11H2,1-2H3,(H,29,34)(H,27,31,35)/t15-/m0/s1.
What are the key properties of (9S)-3-methyl-8-N-[4-(2-methyl-1,3-oxazol-5-yl)-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?
(9S)-3-methyl-8-N-[4-(2-methyl-1,3-oxazol-5-yl)-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 501.47 g/mol, XLogP of 3.67, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (9S)-3-methyl-8-N-[4-(2-methyl-1,3-oxazol-5-yl)-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 121352527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).