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

C21H19F3N8O3 — CID 121352645

IUPAC(9S)-8-N-[4-(2-methyl-1,3-oxazol-5-yl)pyrimidin-2-yl]-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)n2)o1
InChIInChI=1S/C21H19F3N8O3/c1-11-26-8-16(35-11)13-4-6-25-19(29-13)30-20(34)32-12-5-7-31(9-12)15-3-2-14(28-17(15)32)18(33)27-10-21(22,23)24/h2-4,6,8,12H,5,7,9-10H2,1H3,(H,27,33)(H,25,29,30,34)/t12-/m0/s1
InChIKeyWAYXCYDHTKDIDM-LBPRGKRZSA-N
MW488.43 g/mol
LogP2.76
Rot. Bonds4

About (9S)-8-N-[4-(2-methyl-1,3-oxazol-5-yl)pyrimidin-2-yl]-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)pyrimidin-2-yl]-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 121352645) has the molecular formula C21H19F3N8O3 and a molecular weight of 488.43 g/mol. Its IUPAC name is (9S)-8-N-[4-(2-methyl-1,3-oxazol-5-yl)pyrimidin-2-yl]-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)pyrimidin-2-yl]-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 CID121352645
Molecular FormulaC21H19F3N8O3
Molecular Weight488.43 g/mol
Exact Mass488.15
IUPAC Name(9S)-8-N-[4-(2-methyl-1,3-oxazol-5-yl)pyrimidin-2-yl]-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)n2)o1
InChIInChI=1S/C21H19F3N8O3/c1-11-26-8-16(35-11)13-4-6-25-19(29-13)30-20(34)32-12-5-7-31(9-12)15-3-2-14(28-17(15)32)18(33)27-10-21(22,23)24/h2-4,6,8,12H,5,7,9-10H2,1H3,(H,27,33)(H,25,29,30,34)/t12-/m0/s1
InChIKeyWAYXCYDHTKDIDM-LBPRGKRZSA-N
XLogP2.76
TPSA129.38 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.43
LogP ≤ 52.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze (9S)-8-N-[4-(2-methyl-1,3-oxazol-5-yl)pyrimidin-2-yl]-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)pyrimidin-2-yl]-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)pyrimidin-2-yl]-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 121352645) is (9S)-8-N-[4-(2-methyl-1,3-oxazol-5-yl)pyrimidin-2-yl]-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)pyrimidin-2-yl]-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)pyrimidin-2-yl]-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)n2)o1.
What is the InChIKey of (9S)-8-N-[4-(2-methyl-1,3-oxazol-5-yl)pyrimidin-2-yl]-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 WAYXCYDHTKDIDM-LBPRGKRZSA-N. The full InChI is InChI=1S/C21H19F3N8O3/c1-11-26-8-16(35-11)13-4-6-25-19(29-13)30-20(34)32-12-5-7-31(9-12)15-3-2-14(28-17(15)32)18(33)27-10-21(22,23)24/h2-4,6,8,12H,5,7,9-10H2,1H3,(H,27,33)(H,25,29,30,34)/t12-/m0/s1.
What are the key properties of (9S)-8-N-[4-(2-methyl-1,3-oxazol-5-yl)pyrimidin-2-yl]-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)pyrimidin-2-yl]-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 488.43 g/mol, XLogP of 2.76, 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)pyrimidin-2-yl]-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 121352645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).