8-N-[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-5,8-dicarboxamide

C22H21F3N8O3 — CID 140938807

IUPAC8-N-[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-5,8-dicarboxamide
SMILESCc1ncc(-c2ccnc(NC(=O)N3c4nc(C(=O)N[C@H](C)C(F)(F)F)ncc4N4CCC3C4)c2)o1
InChIInChI=1S/C22H21F3N8O3/c1-11(22(23,24)25)29-20(34)18-28-8-15-19(31-18)33(14-4-6-32(15)10-14)21(35)30-17-7-13(3-5-26-17)16-9-27-12(2)36-16/h3,5,7-9,11,14H,4,6,10H2,1-2H3,(H,29,34)(H,26,30,35)/t11-,14?/m1/s1
InChIKeyMYRNBYAIYNZVGX-YNODCEANSA-N
MW502.46 g/mol
LogP3.15
Rot. Bonds4

About 8-N-[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-5,8-dicarboxamide

8-N-[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-5,8-dicarboxamide (PubChem CID 140938807) 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)-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-5,8-dicarboxamide.

Molecular Properties

Compound Name8-N-[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-5,8-dicarboxamide
PubChem CID140938807
Molecular FormulaC22H21F3N8O3
Molecular Weight502.46 g/mol
Exact Mass502.17
IUPAC Name8-N-[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-5,8-dicarboxamide
SMILESCc1ncc(-c2ccnc(NC(=O)N3c4nc(C(=O)N[C@H](C)C(F)(F)F)ncc4N4CCC3C4)c2)o1
InChIInChI=1S/C22H21F3N8O3/c1-11(22(23,24)25)29-20(34)18-28-8-15-19(31-18)33(14-4-6-32(15)10-14)21(35)30-17-7-13(3-5-26-17)16-9-27-12(2)36-16/h3,5,7-9,11,14H,4,6,10H2,1-2H3,(H,29,34)(H,26,30,35)/t11-,14?/m1/s1
InChIKeyMYRNBYAIYNZVGX-YNODCEANSA-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)-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-5,8-dicarboxamide with MolForge

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Related Compounds

[(3S)-3-[[6-[6-methoxy-5-(trifluoromethyl)pyridin-3-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]amino]pyrrolidin-1-yl]-(1,3-oxazol-5-yl)methanone
CID 56650205
1-[3-[7-(5-Methyl-1,3-oxazol-2-yl)imidazo[1,2-a]pyridin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea
CID 59320919
1-[3-[7-(2-Methyl-1,3-oxazol-5-yl)imidazo[1,2-a]pyridin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea
CID 59321172
[3-[[6-[6-methoxy-5-(trifluoromethyl)pyridin-3-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]amino]pyrrolidin-1-yl]-(1,3-oxazol-5-yl)methanone
CID 66686190
2,2,2-trifluoro-N-[1-[5-[[5-methyl-4-[1,3-oxazol-5-yl-(6-oxocyclohexa-1,3-dien-1-yl)amino]pyrimidin-2-yl]amino]-2-pyridinyl]pyrrolidin-3-yl]acetamide
CID 87094007
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
(9S)-N-[3-(1,3-oxazol-5-yl)phenyl]-5-[(3R)-3-(trifluoromethyl)piperidin-1-yl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide
CID 117698447
(9S)-N-[3-(1,3-oxazol-5-yl)phenyl]-5-[3-(trifluoromethyl)piperidin-1-yl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide
CID 117698450
(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-(1,3-oxazol-5-yl)phenyl]-5-[(3S)-3-(trifluoromethyl)piperidin-1-yl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide
CID 117699321

Frequently Asked Questions

What is the IUPAC name of 8-N-[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-5,8-dicarboxamide?
The IUPAC name of 8-N-[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-5,8-dicarboxamide (CID 140938807) is 8-N-[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-5,8-dicarboxamide.
What is the SMILES notation for 8-N-[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-5,8-dicarboxamide?
The canonical SMILES for 8-N-[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-5,8-dicarboxamide is Cc1ncc(-c2ccnc(NC(=O)N3c4nc(C(=O)N[C@H](C)C(F)(F)F)ncc4N4CCC3C4)c2)o1.
What is the InChIKey of 8-N-[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-5,8-dicarboxamide?
The InChIKey is MYRNBYAIYNZVGX-YNODCEANSA-N. The full InChI is InChI=1S/C22H21F3N8O3/c1-11(22(23,24)25)29-20(34)18-28-8-15-19(31-18)33(14-4-6-32(15)10-14)21(35)30-17-7-13(3-5-26-17)16-9-27-12(2)36-16/h3,5,7-9,11,14H,4,6,10H2,1-2H3,(H,29,34)(H,26,30,35)/t11-,14?/m1/s1.
What are the key properties of 8-N-[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-5,8-dicarboxamide?
8-N-[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-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)-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-5,8-dicarboxamide is sourced from PubChem (CID 140938807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).