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

C22H21F3N8O3 — CID 140824583

IUPAC8-N-[4-(2-methyl-1,3-oxazol-5-yl)pyrimidin-2-yl]-5-N-[(2R)-1,1,1-trifluoropropan-2-yl]-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)N[C@H](C)C(F)(F)F)ccc4N4CCC3C4)n2)o1
InChIInChI=1S/C22H21F3N8O3/c1-11(22(23,24)25)28-19(34)15-3-4-16-18(29-15)33(13-6-8-32(16)10-13)21(35)31-20-26-7-5-14(30-20)17-9-27-12(2)36-17/h3-5,7,9,11,13H,6,8,10H2,1-2H3,(H,28,34)(H,26,30,31,35)/t11-,13?/m1/s1
InChIKeyREXREFIBNHITTC-JTDNENJMSA-N
MW502.46 g/mol
LogP3.15
Rot. Bonds4

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

8-N-[4-(2-methyl-1,3-oxazol-5-yl)pyrimidin-2-yl]-5-N-[(2R)-1,1,1-trifluoropropan-2-yl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide (PubChem CID 140824583) has the molecular formula C22H21F3N8O3 and a molecular weight of 502.46 g/mol. Its IUPAC name is 8-N-[4-(2-methyl-1,3-oxazol-5-yl)pyrimidin-2-yl]-5-N-[(2R)-1,1,1-trifluoropropan-2-yl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide.

Molecular Properties

Compound Name8-N-[4-(2-methyl-1,3-oxazol-5-yl)pyrimidin-2-yl]-5-N-[(2R)-1,1,1-trifluoropropan-2-yl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide
PubChem CID140824583
Molecular FormulaC22H21F3N8O3
Molecular Weight502.46 g/mol
Exact Mass502.17
IUPAC Name8-N-[4-(2-methyl-1,3-oxazol-5-yl)pyrimidin-2-yl]-5-N-[(2R)-1,1,1-trifluoropropan-2-yl]-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)N[C@H](C)C(F)(F)F)ccc4N4CCC3C4)n2)o1
InChIInChI=1S/C22H21F3N8O3/c1-11(22(23,24)25)28-19(34)15-3-4-16-18(29-15)33(13-6-8-32(16)10-13)21(35)31-20-26-7-5-14(30-20)17-9-27-12(2)36-17/h3-5,7,9,11,13H,6,8,10H2,1-2H3,(H,28,34)(H,26,30,31,35)/t11-,13?/m1/s1
InChIKeyREXREFIBNHITTC-JTDNENJMSA-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 8-N-[4-(2-methyl-1,3-oxazol-5-yl)pyrimidin-2-yl]-5-N-[(2R)-1,1,1-trifluoropropan-2-yl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide with MolForge

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Related Compounds

N-[((1R,4S,6R)-3-{[6-methyl-3-(5-methyl-1,3-oxazol-2-yl)-2-pyridinyl]carbonyl}-3-azabicyclo[4.1.0]hept-4-yl)methyl]-5-(trifluoromethyl)-2-pyrimidinamine
CID 46219046
[6-Methyl-3-(5-methyl-1,3-oxazol-2-yl)pyridin-2-yl]-[4-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]-3-azabicyclo[4.1.0]heptan-3-yl]methanone
CID 70228253
4-[2-[[(1R,2R)-2-[[(3S)-1-[2-(trifluoromethyl)pyrimidin-5-yl]piperidin-3-yl]amino]cyclohexyl]amino]-1,3-oxazol-5-yl]pyridine-2-carboxamide
CID 89695133
(4S)-N-(3-(2-(aminomethyl)oxazol-5-yl)phenyl)-7-(3-(trifluoromethyl)phenyl)-3,4-dihydro-1,4-methanopyrido[2,3-b][1,4]diazepine-5(2H)-carboxamide
CID 117697924
(4S)-N-(3-(2-(guanidinomethyl)oxazol-5-yl)phenyl)-7-(3-(trifluoromethyl)phenyl)-3,4-dihydro-1,4-methanopyrido[2,3-b][1,4]diazepine-5(2H)-carboxamide
CID 117698643
(4S)-N-(4-(oxazol-5-yl)pyridin-2-yl)-7-(3-(trifluoromethyl)phenyl)-3,4-dihydro-1,4-methanopyrido[2,3-b][1,4]diazepine-5 (2H)-carboxamide
CID 117698796
(9S)-N-[3-[2-[(1-aminoethylideneamino)methyl]-1,3-oxazol-5-yl]phenyl]-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide
CID 118124591
(9S)-N-[6-(1,3-oxazol-5-yl)pyridin-2-yl]-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide
CID 118969385
(9S)-3-methyl-N-[4-(2-methyl-1,3-oxazol-5-yl)pyridin-2-yl]-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide
CID 121350454
(9S)-8-N-[4-(2-methyl-1,3-oxazol-5-yl)pyridin-2-yl]-5-N-[(2R)-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 121351749
(9S)-8-[4-(2-methyl-1,3-oxazol-5-yl)-2-pyridinyl]-6-[(2R)-1,1,1-trifluoropropan-2-yl]-1,4,8-triaza-6-azoniatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-10,11-dicarboxamide
CID 121352079
(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

Frequently Asked Questions

What is the IUPAC name of 8-N-[4-(2-methyl-1,3-oxazol-5-yl)pyrimidin-2-yl]-5-N-[(2R)-1,1,1-trifluoropropan-2-yl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide?
The IUPAC name of 8-N-[4-(2-methyl-1,3-oxazol-5-yl)pyrimidin-2-yl]-5-N-[(2R)-1,1,1-trifluoropropan-2-yl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide (CID 140824583) is 8-N-[4-(2-methyl-1,3-oxazol-5-yl)pyrimidin-2-yl]-5-N-[(2R)-1,1,1-trifluoropropan-2-yl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide.
What is the SMILES notation for 8-N-[4-(2-methyl-1,3-oxazol-5-yl)pyrimidin-2-yl]-5-N-[(2R)-1,1,1-trifluoropropan-2-yl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide?
The canonical SMILES for 8-N-[4-(2-methyl-1,3-oxazol-5-yl)pyrimidin-2-yl]-5-N-[(2R)-1,1,1-trifluoropropan-2-yl]-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)N[C@H](C)C(F)(F)F)ccc4N4CCC3C4)n2)o1.
What is the InChIKey of 8-N-[4-(2-methyl-1,3-oxazol-5-yl)pyrimidin-2-yl]-5-N-[(2R)-1,1,1-trifluoropropan-2-yl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide?
The InChIKey is REXREFIBNHITTC-JTDNENJMSA-N. The full InChI is InChI=1S/C22H21F3N8O3/c1-11(22(23,24)25)28-19(34)15-3-4-16-18(29-15)33(13-6-8-32(16)10-13)21(35)31-20-26-7-5-14(30-20)17-9-27-12(2)36-17/h3-5,7,9,11,13H,6,8,10H2,1-2H3,(H,28,34)(H,26,30,31,35)/t11-,13?/m1/s1.
What are the key properties of 8-N-[4-(2-methyl-1,3-oxazol-5-yl)pyrimidin-2-yl]-5-N-[(2R)-1,1,1-trifluoropropan-2-yl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide?
8-N-[4-(2-methyl-1,3-oxazol-5-yl)pyrimidin-2-yl]-5-N-[(2R)-1,1,1-trifluoropropan-2-yl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-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 8-N-[4-(2-methyl-1,3-oxazol-5-yl)pyrimidin-2-yl]-5-N-[(2R)-1,1,1-trifluoropropan-2-yl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide is sourced from PubChem (CID 140824583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).