(9S)-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

C22H20F3N7O3 — CID 121358111

IUPAC(9S)-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)ccc4N4CC[C@H]3C4)c2)o1
InChIInChI=1S/C22H20F3N7O3/c1-12-27-9-17(35-12)13-4-6-26-18(8-13)30-21(34)32-14-5-7-31(10-14)16-3-2-15(29-19(16)32)20(33)28-11-22(23,24)25/h2-4,6,8-9,14H,5,7,10-11H2,1H3,(H,28,33)(H,26,30,34)/t14-/m0/s1
InChIKeySHJBPGNMCQZODA-AWEZNQCLSA-N
MW487.44 g/mol
LogP3.36
Rot. Bonds4

About (9S)-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)-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 121358111) has the molecular formula C22H20F3N7O3 and a molecular weight of 487.44 g/mol. Its IUPAC name is (9S)-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)-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 CID121358111
Molecular FormulaC22H20F3N7O3
Molecular Weight487.44 g/mol
Exact Mass487.16
IUPAC Name(9S)-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)ccc4N4CC[C@H]3C4)c2)o1
InChIInChI=1S/C22H20F3N7O3/c1-12-27-9-17(35-12)13-4-6-26-18(8-13)30-21(34)32-14-5-7-31(10-14)16-3-2-15(29-19(16)32)20(33)28-11-22(23,24)25/h2-4,6,8-9,14H,5,7,10-11H2,1H3,(H,28,33)(H,26,30,34)/t14-/m0/s1
InChIKeySHJBPGNMCQZODA-AWEZNQCLSA-N
XLogP3.36
TPSA116.49 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.44
LogP ≤ 53.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (9S)-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)-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)-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 121358111) is (9S)-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)-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)-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)ccc4N4CC[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-(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 SHJBPGNMCQZODA-AWEZNQCLSA-N. The full InChI is InChI=1S/C22H20F3N7O3/c1-12-27-9-17(35-12)13-4-6-26-18(8-13)30-21(34)32-14-5-7-31(10-14)16-3-2-15(29-19(16)32)20(33)28-11-22(23,24)25/h2-4,6,8-9,14H,5,7,10-11H2,1H3,(H,28,33)(H,26,30,34)/t14-/m0/s1.
What are the key properties of (9S)-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)-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 487.44 g/mol, XLogP of 3.36, 4 rotatable bonds, 2 hydrogen bond donors, and 7 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-(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 121358111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).