(9S)-5-[(4R)-4-amino-5,5,5-trifluoropentanoyl]-N-[4-[(2R)-2,3-dihydroxypropoxy]-2-pyridinyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-4-chloro-N-(6-methyl-1H-pyrazolo[5,4-b]pyridin-3-yl)-5-[(3S)-4,4,4-trifluoro-3-methylbutanoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide;(9S)-N-[6-(2-methyl-1,3-oxazol-5-yl)pyrimidin-4-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

C68H70ClF9N20O10 — CID 159011821

About (9S)-5-[(4R)-4-amino-5,5,5-trifluoropentanoyl]-N-[4-[(2R)-2,3-dihydroxypropoxy]-2-pyridinyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-4-chloro-N-(6-methyl-1H-pyrazolo[5,4-b]pyridin-3-yl)-5-[(3S)-4,4,4-trifluoro-3-methylbutanoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide;(9S)-N-[6-(2-methyl-1,3-oxazol-5-yl)pyrimidin-4-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

(9S)-5-[(4R)-4-amino-5,5,5-trifluoropentanoyl]-N-[4-[(2R)-2,3-dihydroxypropoxy]-2-pyridinyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-4-chloro-N-(6-methyl-1H-pyrazolo[5,4-b]pyridin-3-yl)-5-[(3S)-4,4,4-trifluoro-3-methylbutanoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide;(9S)-N-[6-(2-methyl-1,3-oxazol-5-yl)pyrimidin-4-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 (PubChem CID 159011821) has the molecular formula C68H70ClF9N20O10 and a molecular weight of 1533.87 g/mol. Its IUPAC name is (9S)-5-[(4R)-4-amino-5,5,5-trifluoropentanoyl]-N-[4-[(2R)-2,3-dihydroxypropoxy]-2-pyridinyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-4-chloro-N-(6-methyl-1H-pyrazolo[5,4-b]pyridin-3-yl)-5-[(3S)-4,4,4-trifluoro-3-methylbutanoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide;(9S)-N-[6-(2-methyl-1,3-oxazol-5-yl)pyrimidin-4-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.

Molecular Properties

• Compound Name: (9S)-5-[(4R)-4-amino-5,5,5-trifluoropentanoyl]-N-[4-[(2R)-2,3-dihydroxypropoxy]-2-pyridinyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-4-chloro-N-(6-methyl-1H-pyrazolo[5,4-b]pyridin-3-yl)-5-[(3S)-4,4,4-trifluoro-3-methylbutanoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide;(9S)-N-[6-(2-methyl-1,3-oxazol-5-yl)pyrimidin-4-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
• PubChem CID: 159011821
• Molecular Formula: C68H70ClF9N20O10
• Molecular Weight: 1533.87 g/mol
• Exact Mass: 1532.51
• IUPAC Name: (9S)-5-[(4R)-4-amino-5,5,5-trifluoropentanoyl]-N-[4-[(2R)-2,3-dihydroxypropoxy]-2-pyridinyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-4-chloro-N-(6-methyl-1H-pyrazolo[5,4-b]pyridin-3-yl)-5-[(3S)-4,4,4-trifluoro-3-methylbutanoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide;(9S)-N-[6-(2-methyl-1,3-oxazol-5-yl)pyrimidin-4-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
• SMILES: Cc1ccc2c(NC(=O)N3c4nc(C(=O)C[C@H](C)C(F)(F)F)c(Cl)cc4N4CC[C@H]3C4)n[nH]c2n1.Cc1ncc(-c2cc(NC(=O)N3c4nc(C(=O)C[C@H](C)C(F)(F)F)ccc4N4CC[C@H]3C4)ncn2)o1.N[C@H](CCC(=O)c1ccc2c(n1)N(C(=O)Nc1cc(OC[C@H](O)CO)ccn1)[C@H]1CCN2C1)C(F)(F)F
• InChI: InChI=1S/C23H22F3N7O3.C23H27F3N6O5.C22H21ClF3N7O2/c1-12(23(24,25)26)7-18(34)15-3-4-17-21(30-15)33(14-5-6-32(17)10-14)22(35)31-20-8-16(28-11-29-20)19-9-27-13(2)36-19;24-23(25,26)19(27)4-3-18(35)16-1-2-17-21(29-16)32(13-6-8-31(17)10-13)22(36)30-20-9-15(5-7-28-20)37-12-14(34)11-33;1-10(22(24,25)26)7-16(34)17-14(23)8-15-20(28-17)33(12-5-6-32(15)9-12)21(35)29-19-13-4-3-11(2)27-18(13)30-31-19/h3-4,8-9,11-12,14H,5-7,10H2,1-2H3,(H,28,29,31,35);1-2,5,7,9,13-14,19,33-34H,3-4,6,8,10-12,27H2,(H,28,30,36);3-4,8,10,12H,5-7,9H2,1-2H3,(H2,27,29,30,31,35)/t12-,14-;13-,14+,19+;10-,12-/m000/s1
• InChIKey: JSOWFIZROMNPSH-PEDZHJASSA-N
• XLogP: 10.65
• TPSA: 378.60 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 23
• Rotatable Bonds: 18
• Heavy Atoms: 108
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1533.87
LogP ≤ 5	10.65
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	23

Frequently Asked Questions

What is the IUPAC name of (9S)-5-[(4R)-4-amino-5,5,5-trifluoropentanoyl]-N-[4-[(2R)-2,3-dihydroxypropoxy]-2-pyridinyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-4-chloro-N-(6-methyl-1H-pyrazolo[5,4-b]pyridin-3-yl)-5-[(3S)-4,4,4-trifluoro-3-methylbutanoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide;(9S)-N-[6-(2-methyl-1,3-oxazol-5-yl)pyrimidin-4-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?

The IUPAC name of (9S)-5-[(4R)-4-amino-5,5,5-trifluoropentanoyl]-N-[4-[(2R)-2,3-dihydroxypropoxy]-2-pyridinyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-4-chloro-N-(6-methyl-1H-pyrazolo[5,4-b]pyridin-3-yl)-5-[(3S)-4,4,4-trifluoro-3-methylbutanoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide;(9S)-N-[6-(2-methyl-1,3-oxazol-5-yl)pyrimidin-4-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 159011821) is (9S)-5-[(4R)-4-amino-5,5,5-trifluoropentanoyl]-N-[4-[(2R)-2,3-dihydroxypropoxy]-2-pyridinyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-4-chloro-N-(6-methyl-1H-pyrazolo[5,4-b]pyridin-3-yl)-5-[(3S)-4,4,4-trifluoro-3-methylbutanoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide;(9S)-N-[6-(2-methyl-1,3-oxazol-5-yl)pyrimidin-4-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.

What is the SMILES notation for (9S)-5-[(4R)-4-amino-5,5,5-trifluoropentanoyl]-N-[4-[(2R)-2,3-dihydroxypropoxy]-2-pyridinyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-4-chloro-N-(6-methyl-1H-pyrazolo[5,4-b]pyridin-3-yl)-5-[(3S)-4,4,4-trifluoro-3-methylbutanoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide;(9S)-N-[6-(2-methyl-1,3-oxazol-5-yl)pyrimidin-4-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?

The canonical SMILES for (9S)-5-[(4R)-4-amino-5,5,5-trifluoropentanoyl]-N-[4-[(2R)-2,3-dihydroxypropoxy]-2-pyridinyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-4-chloro-N-(6-methyl-1H-pyrazolo[5,4-b]pyridin-3-yl)-5-[(3S)-4,4,4-trifluoro-3-methylbutanoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide;(9S)-N-[6-(2-methyl-1,3-oxazol-5-yl)pyrimidin-4-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 is Cc1ccc2c(NC(=O)N3c4nc(C(=O)C[C@H](C)C(F)(F)F)c(Cl)cc4N4CC[C@H]3C4)n[nH]c2n1.Cc1ncc(-c2cc(NC(=O)N3c4nc(C(=O)C[C@H](C)C(F)(F)F)ccc4N4CC[C@H]3C4)ncn2)o1.N[C@H](CCC(=O)c1ccc2c(n1)N(C(=O)Nc1cc(OC[C@H](O)CO)ccn1)[C@H]1CCN2C1)C(F)(F)F.

What is the InChIKey of (9S)-5-[(4R)-4-amino-5,5,5-trifluoropentanoyl]-N-[4-[(2R)-2,3-dihydroxypropoxy]-2-pyridinyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-4-chloro-N-(6-methyl-1H-pyrazolo[5,4-b]pyridin-3-yl)-5-[(3S)-4,4,4-trifluoro-3-methylbutanoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide;(9S)-N-[6-(2-methyl-1,3-oxazol-5-yl)pyrimidin-4-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?

The InChIKey is JSOWFIZROMNPSH-PEDZHJASSA-N. The full InChI is InChI=1S/C23H22F3N7O3.C23H27F3N6O5.C22H21ClF3N7O2/c1-12(23(24,25)26)7-18(34)15-3-4-17-21(30-15)33(14-5-6-32(17)10-14)22(35)31-20-8-16(28-11-29-20)19-9-27-13(2)36-19;24-23(25,26)19(27)4-3-18(35)16-1-2-17-21(29-16)32(13-6-8-31(17)10-13)22(36)30-20-9-15(5-7-28-20)37-12-14(34)11-33;1-10(22(24,25)26)7-16(34)17-14(23)8-15-20(28-17)33(12-5-6-32(15)9-12)21(35)29-19-13-4-3-11(2)27-18(13)30-31-19/h3-4,8-9,11-12,14H,5-7,10H2,1-2H3,(H,28,29,31,35);1-2,5,7,9,13-14,19,33-34H,3-4,6,8,10-12,27H2,(H,28,30,36);3-4,8,10,12H,5-7,9H2,1-2H3,(H2,27,29,30,31,35)/t12-,14-;13-,14+,19+;10-,12-/m000/s1.

What are the key properties of (9S)-5-[(4R)-4-amino-5,5,5-trifluoropentanoyl]-N-[4-[(2R)-2,3-dihydroxypropoxy]-2-pyridinyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-4-chloro-N-(6-methyl-1H-pyrazolo[5,4-b]pyridin-3-yl)-5-[(3S)-4,4,4-trifluoro-3-methylbutanoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide;(9S)-N-[6-(2-methyl-1,3-oxazol-5-yl)pyrimidin-4-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?

(9S)-5-[(4R)-4-amino-5,5,5-trifluoropentanoyl]-N-[4-[(2R)-2,3-dihydroxypropoxy]-2-pyridinyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-4-chloro-N-(6-methyl-1H-pyrazolo[5,4-b]pyridin-3-yl)-5-[(3S)-4,4,4-trifluoro-3-methylbutanoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide;(9S)-N-[6-(2-methyl-1,3-oxazol-5-yl)pyrimidin-4-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 has a molecular weight of 1533.87 g/mol, XLogP of 10.65, 18 rotatable bonds, 7 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for (9S)-5-[(4R)-4-amino-5,5,5-trifluoropentanoyl]-N-[4-[(2R)-2,3-dihydroxypropoxy]-2-pyridinyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-4-chloro-N-(6-methyl-1H-pyrazolo[5,4-b]pyridin-3-yl)-5-[(3S)-4,4,4-trifluoro-3-methylbutanoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide;(9S)-N-[6-(2-methyl-1,3-oxazol-5-yl)pyrimidin-4-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 is sourced from PubChem (CID 159011821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).