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

C22H21F3N8O3 — CID 121352080

IUPAC(9S)-8-[4-(2-methyl-1,3-oxazol-5-yl)-2-pyridinyl]-5-N-[(2R)-1,1,1-trifluoropropan-2-yl]-1,4,6,8-tetrazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-3,5-dicarboxamide
SMILESCc1ncc(-c2ccnc(N3c4nc(C(=O)N[C@H](C)C(F)(F)F)nc(C(N)=O)c4N4CC[C@H]3C4)c2)o1
InChIInChI=1S/C22H21F3N8O3/c1-10(22(23,24)25)29-21(35)19-30-16(18(26)34)17-20(31-19)33(13-4-6-32(17)9-13)15-7-12(3-5-27-15)14-8-28-11(2)36-14/h3,5,7-8,10,13H,4,6,9H2,1-2H3,(H2,26,34)(H,29,35)/t10-,13+/m1/s1
InChIKeyROQOVTVTOGUFJI-MFKMUULPSA-N
MW502.46 g/mol
LogP2.34
Rot. Bonds5

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

(9S)-8-[4-(2-methyl-1,3-oxazol-5-yl)-2-pyridinyl]-5-N-[(2R)-1,1,1-trifluoropropan-2-yl]-1,4,6,8-tetrazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-3,5-dicarboxamide (PubChem CID 121352080) has the molecular formula C22H21F3N8O3 and a molecular weight of 502.46 g/mol. Its IUPAC name is (9S)-8-[4-(2-methyl-1,3-oxazol-5-yl)-2-pyridinyl]-5-N-[(2R)-1,1,1-trifluoropropan-2-yl]-1,4,6,8-tetrazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-3,5-dicarboxamide.

Molecular Properties

Compound Name(9S)-8-[4-(2-methyl-1,3-oxazol-5-yl)-2-pyridinyl]-5-N-[(2R)-1,1,1-trifluoropropan-2-yl]-1,4,6,8-tetrazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-3,5-dicarboxamide
PubChem CID121352080
Molecular FormulaC22H21F3N8O3
Molecular Weight502.46 g/mol
Exact Mass502.17
IUPAC Name(9S)-8-[4-(2-methyl-1,3-oxazol-5-yl)-2-pyridinyl]-5-N-[(2R)-1,1,1-trifluoropropan-2-yl]-1,4,6,8-tetrazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-3,5-dicarboxamide
SMILESCc1ncc(-c2ccnc(N3c4nc(C(=O)N[C@H](C)C(F)(F)F)nc(C(N)=O)c4N4CC[C@H]3C4)c2)o1
InChIInChI=1S/C22H21F3N8O3/c1-10(22(23,24)25)29-21(35)19-30-16(18(26)34)17-20(31-19)33(13-4-6-32(17)9-13)15-7-12(3-5-27-15)14-8-28-11(2)36-14/h3,5,7-8,10,13H,4,6,9H2,1-2H3,(H2,26,34)(H,29,35)/t10-,13+/m1/s1
InChIKeyROQOVTVTOGUFJI-MFKMUULPSA-N
XLogP2.34
TPSA143.37 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.46
LogP ≤ 52.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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

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Frequently Asked Questions

What is the IUPAC name of (9S)-8-[4-(2-methyl-1,3-oxazol-5-yl)-2-pyridinyl]-5-N-[(2R)-1,1,1-trifluoropropan-2-yl]-1,4,6,8-tetrazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-3,5-dicarboxamide?
The IUPAC name of (9S)-8-[4-(2-methyl-1,3-oxazol-5-yl)-2-pyridinyl]-5-N-[(2R)-1,1,1-trifluoropropan-2-yl]-1,4,6,8-tetrazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-3,5-dicarboxamide (CID 121352080) is (9S)-8-[4-(2-methyl-1,3-oxazol-5-yl)-2-pyridinyl]-5-N-[(2R)-1,1,1-trifluoropropan-2-yl]-1,4,6,8-tetrazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-3,5-dicarboxamide.
What is the SMILES notation for (9S)-8-[4-(2-methyl-1,3-oxazol-5-yl)-2-pyridinyl]-5-N-[(2R)-1,1,1-trifluoropropan-2-yl]-1,4,6,8-tetrazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-3,5-dicarboxamide?
The canonical SMILES for (9S)-8-[4-(2-methyl-1,3-oxazol-5-yl)-2-pyridinyl]-5-N-[(2R)-1,1,1-trifluoropropan-2-yl]-1,4,6,8-tetrazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-3,5-dicarboxamide is Cc1ncc(-c2ccnc(N3c4nc(C(=O)N[C@H](C)C(F)(F)F)nc(C(N)=O)c4N4CC[C@H]3C4)c2)o1.
What is the InChIKey of (9S)-8-[4-(2-methyl-1,3-oxazol-5-yl)-2-pyridinyl]-5-N-[(2R)-1,1,1-trifluoropropan-2-yl]-1,4,6,8-tetrazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-3,5-dicarboxamide?
The InChIKey is ROQOVTVTOGUFJI-MFKMUULPSA-N. The full InChI is InChI=1S/C22H21F3N8O3/c1-10(22(23,24)25)29-21(35)19-30-16(18(26)34)17-20(31-19)33(13-4-6-32(17)9-13)15-7-12(3-5-27-15)14-8-28-11(2)36-14/h3,5,7-8,10,13H,4,6,9H2,1-2H3,(H2,26,34)(H,29,35)/t10-,13+/m1/s1.
What are the key properties of (9S)-8-[4-(2-methyl-1,3-oxazol-5-yl)-2-pyridinyl]-5-N-[(2R)-1,1,1-trifluoropropan-2-yl]-1,4,6,8-tetrazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-3,5-dicarboxamide?
(9S)-8-[4-(2-methyl-1,3-oxazol-5-yl)-2-pyridinyl]-5-N-[(2R)-1,1,1-trifluoropropan-2-yl]-1,4,6,8-tetrazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-3,5-dicarboxamide has a molecular weight of 502.46 g/mol, XLogP of 2.34, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (9S)-8-[4-(2-methyl-1,3-oxazol-5-yl)-2-pyridinyl]-5-N-[(2R)-1,1,1-trifluoropropan-2-yl]-1,4,6,8-tetrazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-3,5-dicarboxamide is sourced from PubChem (CID 121352080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).