1,3-oxazol-2-amine;(9S)-N-(1,3-oxazol-2-yl)-5-[(3S)-4,4,4-trifluoro-3-methylbutanoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;phenyl (9S)-5-[(3S)-4,4,4-trifluoro-3-methylbutanoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxylate

C42H42F6N10O7 — CID 159418855

IUPAC1,3-oxazol-2-amine;(9S)-N-(1,3-oxazol-2-yl)-5-[(3S)-4,4,4-trifluoro-3-methylbutanoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;phenyl (9S)-5-[(3S)-4,4,4-trifluoro-3-methylbutanoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxylate
SMILESC[C@@H](CC(=O)c1ccc2c(n1)N(C(=O)Nc1ncco1)[C@H]1CCN2C1)C(F)(F)F.C[C@@H](CC(=O)c1ccc2c(n1)N(C(=O)Oc1ccccc1)[C@H]1CCN2C1)C(F)(F)F.Nc1ncco1
InChIInChI=1S/C21H20F3N3O3.C18H18F3N5O3.C3H4N2O/c1-13(21(22,23)24)11-18(28)16-7-8-17-19(25-16)27(14-9-10-26(17)12-14)20(29)30-15-5-3-2-4-6-15;1-10(18(19,20)21)8-14(27)12-2-3-13-15(23-12)26(11-4-6-25(13)9-11)17(28)24-16-22-5-7-29-16;4-3-5-1-2-6-3/h2-8,13-14H,9-12H2,1H3;2-3,5,7,10-11H,4,6,8-9H2,1H3,(H,22,24,28);1-2H,(H2,4,5)/t13-,14-;10-,11-;/m00./s1
InChIKeyLPMWHGBLWQUCOJ-MJOWKMOESA-N
MW912.85 g/mol
LogP8.18
Rot. Bonds8

About 1,3-oxazol-2-amine;(9S)-N-(1,3-oxazol-2-yl)-5-[(3S)-4,4,4-trifluoro-3-methylbutanoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;phenyl (9S)-5-[(3S)-4,4,4-trifluoro-3-methylbutanoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxylate

1,3-oxazol-2-amine;(9S)-N-(1,3-oxazol-2-yl)-5-[(3S)-4,4,4-trifluoro-3-methylbutanoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;phenyl (9S)-5-[(3S)-4,4,4-trifluoro-3-methylbutanoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxylate (PubChem CID 159418855) has the molecular formula C42H42F6N10O7 and a molecular weight of 912.85 g/mol. Its IUPAC name is 1,3-oxazol-2-amine;(9S)-N-(1,3-oxazol-2-yl)-5-[(3S)-4,4,4-trifluoro-3-methylbutanoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;phenyl (9S)-5-[(3S)-4,4,4-trifluoro-3-methylbutanoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxylate.

Molecular Properties

Compound Name1,3-oxazol-2-amine;(9S)-N-(1,3-oxazol-2-yl)-5-[(3S)-4,4,4-trifluoro-3-methylbutanoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;phenyl (9S)-5-[(3S)-4,4,4-trifluoro-3-methylbutanoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxylate
PubChem CID159418855
Molecular FormulaC42H42F6N10O7
Molecular Weight912.85 g/mol
Exact Mass912.31
IUPAC Name1,3-oxazol-2-amine;(9S)-N-(1,3-oxazol-2-yl)-5-[(3S)-4,4,4-trifluoro-3-methylbutanoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;phenyl (9S)-5-[(3S)-4,4,4-trifluoro-3-methylbutanoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxylate
SMILESC[C@@H](CC(=O)c1ccc2c(n1)N(C(=O)Nc1ncco1)[C@H]1CCN2C1)C(F)(F)F.C[C@@H](CC(=O)c1ccc2c(n1)N(C(=O)Oc1ccccc1)[C@H]1CCN2C1)C(F)(F)F.Nc1ncco1
InChIInChI=1S/C21H20F3N3O3.C18H18F3N5O3.C3H4N2O/c1-13(21(22,23)24)11-18(28)16-7-8-17-19(25-16)27(14-9-10-26(17)12-14)20(29)30-15-5-3-2-4-6-15;1-10(18(19,20)21)8-14(27)12-2-3-13-15(23-12)26(11-4-6-25(13)9-11)17(28)24-16-22-5-7-29-16;4-3-5-1-2-6-3/h2-8,13-14H,9-12H2,1H3;2-3,5,7,10-11H,4,6,8-9H2,1H3,(H,22,24,28);1-2H,(H2,4,5)/t13-,14-;10-,11-;/m00./s1
InChIKeyLPMWHGBLWQUCOJ-MJOWKMOESA-N
XLogP8.18
TPSA206.36 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds8
Heavy Atoms65
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500912.85
LogP ≤ 58.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

Analyze 1,3-oxazol-2-amine;(9S)-N-(1,3-oxazol-2-yl)-5-[(3S)-4,4,4-trifluoro-3-methylbutanoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;phenyl (9S)-5-[(3S)-4,4,4-trifluoro-3-methylbutanoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxylate with MolForge

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Related Compounds

(9S)-N-(6-fluoro-1,3-benzoxazol-2-yl)-5-(6-methyl-3-pyridinyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide
CID 118125302
(9S)-5-N-cyclopropyl-8-N-[4-(1,3-oxazol-5-yl)-2-pyridinyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide;(9S)-5-[(3S)-3,4-dimethylpentanoyl]-N-(5-fluoro-2-pyridinyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-N-(5-fluoro-2-pyridinyl)-5-[(4S)-5,5,5-trifluoro-4-hydroxypentanoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-N-(5-fluoro-2-pyridinyl)-5-(5,5,5-trifluoropentanoyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide
CID 157134958
2,2-difluorocyclopropan-1-amine;bis((9S)-5-[2-(2,2-difluorocyclopropyl)acetyl]-N-(4-methoxy-2-pyridinyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide);(9S)-8-[(4-methoxy-2-pyridinyl)carbamoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5-carboxylic acid;hydrochloride
CID 157331402
1-benzylpyrazol-3-amine;(9S)-N-(1-benzylpyrazol-3-yl)-5-[(3S)-4,4,4-trifluoro-3-methylbutanoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;phenyl (9S)-5-[(3S)-4,4,4-trifluoro-3-methylbutanoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxylate
CID 157500538
4-methoxypyridin-2-amine;(9S)-N-(4-methoxy-2-pyridinyl)-5-(4,4,4-trifluorobutanoyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;phenyl (9S)-5-(4,4,4-trifluorobutanoyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxylate
CID 157514798
(9S)-N-[3-[2-(aminomethyl)-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;benzyl N-[[5-[3-[[(9S)-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carbonyl]amino]phenyl]-1,3-oxazol-2-yl]methyl]carbamate
CID 157555334
(9S)-N-(4-bromo-2-pyridinyl)-5-[(3S)-4,4,4-trifluoro-3-methylbutanoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-N-[4-(1,3-oxazol-5-yl)-2-pyridinyl]-5-[(3S)-4,4,4-trifluoro-3-methylbutanoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-oxazole
CID 157602072
(9S)-8-N-(3,4-dihydro-2H-pyrano[2,3-c]pyridin-6-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-hydroxyethoxy)-2-pyridinyl]-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;(9S)-8-N-[4-(2-hydroxyethylcarbamoyl)-2-pyridinyl]-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 157641927
(9S)-N-(5-fluoro-2-pyridinyl)-5-[(3S)-4,4,4-trifluoro-3-methylbutanoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-N-[4-(2-methyl-1,3-oxazol-5-yl)-2-pyridinyl]-5-[(3S)-4,4,4-trifluoro-3-methylbutanoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-N-[4-(1,3-oxazol-5-yl)-2-pyridinyl]-5-[(3R)-4,4,4-trifluoro-3-methylbutanoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-N-pyrimidin-2-yl-5-[(3S)-4,4,4-trifluoro-3-methylbutanoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide
CID 157733338
(9S)-5-(3-cyclopropylpropanoyl)-N-(6-methoxypyrimidin-4-yl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-5-(3-cyclopropylpropanoyl)-N-[4-(2-methyl-1,3-oxazol-5-yl)-2-pyridinyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-N-[4-(2-methyl-1,3-oxazol-5-yl)-2-pyridinyl]-5-(4,4,4-trifluorobutanoyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide
CID 158012474
(9S)-8-(3,4-dihydro-2H-pyrano[2,3-c]pyridin-6-ylcarbamoyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5-carboxylic acid;(9S)-N-(3,4-dihydro-2H-pyrano[2,3-c]pyridin-6-yl)-5-(4,4,4-trifluorobutanoyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;sulfane;2,2,2-trifluoroethanamine;hydrochloride
CID 158043898
5-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]pyridin-2-amine;(9S)-N-[5-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-2-pyridinyl]-3-methyl-5-[(3S)-4,4,4-trifluoro-3-methylbutanoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(3S)-4,4,4-trifluoro-3-methyl-1-[(9S)-3-methyl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-5-yl]butan-1-one
CID 158115217

Frequently Asked Questions

What is the IUPAC name of 1,3-oxazol-2-amine;(9S)-N-(1,3-oxazol-2-yl)-5-[(3S)-4,4,4-trifluoro-3-methylbutanoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;phenyl (9S)-5-[(3S)-4,4,4-trifluoro-3-methylbutanoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxylate?
The IUPAC name of 1,3-oxazol-2-amine;(9S)-N-(1,3-oxazol-2-yl)-5-[(3S)-4,4,4-trifluoro-3-methylbutanoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;phenyl (9S)-5-[(3S)-4,4,4-trifluoro-3-methylbutanoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxylate (CID 159418855) is 1,3-oxazol-2-amine;(9S)-N-(1,3-oxazol-2-yl)-5-[(3S)-4,4,4-trifluoro-3-methylbutanoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;phenyl (9S)-5-[(3S)-4,4,4-trifluoro-3-methylbutanoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxylate.
What is the SMILES notation for 1,3-oxazol-2-amine;(9S)-N-(1,3-oxazol-2-yl)-5-[(3S)-4,4,4-trifluoro-3-methylbutanoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;phenyl (9S)-5-[(3S)-4,4,4-trifluoro-3-methylbutanoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxylate?
The canonical SMILES for 1,3-oxazol-2-amine;(9S)-N-(1,3-oxazol-2-yl)-5-[(3S)-4,4,4-trifluoro-3-methylbutanoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;phenyl (9S)-5-[(3S)-4,4,4-trifluoro-3-methylbutanoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxylate is C[C@@H](CC(=O)c1ccc2c(n1)N(C(=O)Nc1ncco1)[C@H]1CCN2C1)C(F)(F)F.C[C@@H](CC(=O)c1ccc2c(n1)N(C(=O)Oc1ccccc1)[C@H]1CCN2C1)C(F)(F)F.Nc1ncco1.
What is the InChIKey of 1,3-oxazol-2-amine;(9S)-N-(1,3-oxazol-2-yl)-5-[(3S)-4,4,4-trifluoro-3-methylbutanoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;phenyl (9S)-5-[(3S)-4,4,4-trifluoro-3-methylbutanoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxylate?
The InChIKey is LPMWHGBLWQUCOJ-MJOWKMOESA-N. The full InChI is InChI=1S/C21H20F3N3O3.C18H18F3N5O3.C3H4N2O/c1-13(21(22,23)24)11-18(28)16-7-8-17-19(25-16)27(14-9-10-26(17)12-14)20(29)30-15-5-3-2-4-6-15;1-10(18(19,20)21)8-14(27)12-2-3-13-15(23-12)26(11-4-6-25(13)9-11)17(28)24-16-22-5-7-29-16;4-3-5-1-2-6-3/h2-8,13-14H,9-12H2,1H3;2-3,5,7,10-11H,4,6,8-9H2,1H3,(H,22,24,28);1-2H,(H2,4,5)/t13-,14-;10-,11-;/m00./s1.
What are the key properties of 1,3-oxazol-2-amine;(9S)-N-(1,3-oxazol-2-yl)-5-[(3S)-4,4,4-trifluoro-3-methylbutanoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;phenyl (9S)-5-[(3S)-4,4,4-trifluoro-3-methylbutanoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxylate?
1,3-oxazol-2-amine;(9S)-N-(1,3-oxazol-2-yl)-5-[(3S)-4,4,4-trifluoro-3-methylbutanoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;phenyl (9S)-5-[(3S)-4,4,4-trifluoro-3-methylbutanoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxylate has a molecular weight of 912.85 g/mol, XLogP of 8.18, 8 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-oxazol-2-amine;(9S)-N-(1,3-oxazol-2-yl)-5-[(3S)-4,4,4-trifluoro-3-methylbutanoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;phenyl (9S)-5-[(3S)-4,4,4-trifluoro-3-methylbutanoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxylate is sourced from PubChem (CID 159418855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).