(9S)-4-chloro-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-2,4,6-triene-8-carboxamide;(9S)-4-chloro-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-2,4,6-triene-8-carboxamide;(9S)-N-[4-[(2R)-2,3-dihydroxypropoxy]-2-pyridinyl]-4-fluoro-5-[(3S)-4,4,4-trifluoro-3-methylbutanoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide

C70H67Cl2F10N17O11 — CID 159267474

About (9S)-4-chloro-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-2,4,6-triene-8-carboxamide;(9S)-4-chloro-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-2,4,6-triene-8-carboxamide;(9S)-N-[4-[(2R)-2,3-dihydroxypropoxy]-2-pyridinyl]-4-fluoro-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)-4-chloro-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-2,4,6-triene-8-carboxamide;(9S)-4-chloro-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-2,4,6-triene-8-carboxamide;(9S)-N-[4-[(2R)-2,3-dihydroxypropoxy]-2-pyridinyl]-4-fluoro-5-[(3S)-4,4,4-trifluoro-3-methylbutanoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide (PubChem CID 159267474) has the molecular formula C70H67Cl2F10N17O11 and a molecular weight of 1583.30 g/mol. Its IUPAC name is (9S)-4-chloro-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-2,4,6-triene-8-carboxamide;(9S)-4-chloro-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-2,4,6-triene-8-carboxamide;(9S)-N-[4-[(2R)-2,3-dihydroxypropoxy]-2-pyridinyl]-4-fluoro-5-[(3S)-4,4,4-trifluoro-3-methylbutanoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide.

Molecular Properties

• Compound Name: (9S)-4-chloro-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-2,4,6-triene-8-carboxamide;(9S)-4-chloro-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-2,4,6-triene-8-carboxamide;(9S)-N-[4-[(2R)-2,3-dihydroxypropoxy]-2-pyridinyl]-4-fluoro-5-[(3S)-4,4,4-trifluoro-3-methylbutanoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide
• PubChem CID: 159267474
• Molecular Formula: C70H67Cl2F10N17O11
• Molecular Weight: 1583.30 g/mol
• Exact Mass: 1581.44
• IUPAC Name: (9S)-4-chloro-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-2,4,6-triene-8-carboxamide;(9S)-4-chloro-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-2,4,6-triene-8-carboxamide;(9S)-N-[4-[(2R)-2,3-dihydroxypropoxy]-2-pyridinyl]-4-fluoro-5-[(3S)-4,4,4-trifluoro-3-methylbutanoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide
• SMILES: C[C@@H](CC(=O)c1nc2c(cc1Cl)N1CC[C@@H](C1)N2C(=O)Nc1cc(-c2cnco2)ccn1)C(F)(F)F.C[C@@H](CC(=O)c1nc2c(cc1F)N1CC[C@@H](C1)N2C(=O)Nc1cc(OC[C@H](O)CO)ccn1)C(F)(F)F.Cc1ncc(-c2ccnc(NC(=O)N3c4nc(C(=O)C[C@H](C)C(F)(F)F)c(Cl)cc4N4CC[C@H]3C4)c2)o1
• InChI: InChI=1S/C24H22ClF3N6O3.C23H20ClF3N6O3.C23H25F4N5O5/c1-12(24(26,27)28)7-18(35)21-16(25)9-17-22(32-21)34(15-4-6-33(17)11-15)23(36)31-20-8-14(3-5-29-20)19-10-30-13(2)37-19;1-12(23(25,26)27)6-17(34)20-15(24)8-16-21(31-20)33(14-3-5-32(16)10-14)22(35)30-19-7-13(2-4-29-19)18-9-28-11-36-18;1-12(23(25,26)27)6-18(35)20-16(24)8-17-21(30-20)32(13-3-5-31(17)9-13)22(36)29-19-7-15(2-4-28-19)37-11-14(34)10-33/h3,5,8-10,12,15H,4,6-7,11H2,1-2H3,(H,29,31,36);2,4,7-9,11-12,14H,3,5-6,10H2,1H3,(H,29,30,35);2,4,7-8,12-14,33-34H,3,5-6,9-11H2,1H3,(H,28,29,36)/t12-,15-;12-,14-;12-,13-,14+/m000/s1
• InChIKey: KXHDISWNZLOUGG-HEBHVAMHSA-N
• XLogP: 13.43
• TPSA: 337.04 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 22
• Rotatable Bonds: 18
• Heavy Atoms: 110
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1583.30
LogP ≤ 5	13.43
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	22

Frequently Asked Questions

What is the IUPAC name of (9S)-4-chloro-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-2,4,6-triene-8-carboxamide;(9S)-4-chloro-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-2,4,6-triene-8-carboxamide;(9S)-N-[4-[(2R)-2,3-dihydroxypropoxy]-2-pyridinyl]-4-fluoro-5-[(3S)-4,4,4-trifluoro-3-methylbutanoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide?

The IUPAC name of (9S)-4-chloro-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-2,4,6-triene-8-carboxamide;(9S)-4-chloro-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-2,4,6-triene-8-carboxamide;(9S)-N-[4-[(2R)-2,3-dihydroxypropoxy]-2-pyridinyl]-4-fluoro-5-[(3S)-4,4,4-trifluoro-3-methylbutanoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide (CID 159267474) is (9S)-4-chloro-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-2,4,6-triene-8-carboxamide;(9S)-4-chloro-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-2,4,6-triene-8-carboxamide;(9S)-N-[4-[(2R)-2,3-dihydroxypropoxy]-2-pyridinyl]-4-fluoro-5-[(3S)-4,4,4-trifluoro-3-methylbutanoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide.

What is the SMILES notation for (9S)-4-chloro-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-2,4,6-triene-8-carboxamide;(9S)-4-chloro-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-2,4,6-triene-8-carboxamide;(9S)-N-[4-[(2R)-2,3-dihydroxypropoxy]-2-pyridinyl]-4-fluoro-5-[(3S)-4,4,4-trifluoro-3-methylbutanoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide?

The canonical SMILES for (9S)-4-chloro-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-2,4,6-triene-8-carboxamide;(9S)-4-chloro-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-2,4,6-triene-8-carboxamide;(9S)-N-[4-[(2R)-2,3-dihydroxypropoxy]-2-pyridinyl]-4-fluoro-5-[(3S)-4,4,4-trifluoro-3-methylbutanoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide is C[C@@H](CC(=O)c1nc2c(cc1Cl)N1CC[C@@H](C1)N2C(=O)Nc1cc(-c2cnco2)ccn1)C(F)(F)F.C[C@@H](CC(=O)c1nc2c(cc1F)N1CC[C@@H](C1)N2C(=O)Nc1cc(OC[C@H](O)CO)ccn1)C(F)(F)F.Cc1ncc(-c2ccnc(NC(=O)N3c4nc(C(=O)C[C@H](C)C(F)(F)F)c(Cl)cc4N4CC[C@H]3C4)c2)o1.

What is the InChIKey of (9S)-4-chloro-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-2,4,6-triene-8-carboxamide;(9S)-4-chloro-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-2,4,6-triene-8-carboxamide;(9S)-N-[4-[(2R)-2,3-dihydroxypropoxy]-2-pyridinyl]-4-fluoro-5-[(3S)-4,4,4-trifluoro-3-methylbutanoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide?

The InChIKey is KXHDISWNZLOUGG-HEBHVAMHSA-N. The full InChI is InChI=1S/C24H22ClF3N6O3.C23H20ClF3N6O3.C23H25F4N5O5/c1-12(24(26,27)28)7-18(35)21-16(25)9-17-22(32-21)34(15-4-6-33(17)11-15)23(36)31-20-8-14(3-5-29-20)19-10-30-13(2)37-19;1-12(23(25,26)27)6-17(34)20-15(24)8-16-21(31-20)33(14-3-5-32(16)10-14)22(35)30-19-7-13(2-4-29-19)18-9-28-11-36-18;1-12(23(25,26)27)6-18(35)20-16(24)8-17-21(30-20)32(13-3-5-31(17)9-13)22(36)29-19-7-15(2-4-28-19)37-11-14(34)10-33/h3,5,8-10,12,15H,4,6-7,11H2,1-2H3,(H,29,31,36);2,4,7-9,11-12,14H,3,5-6,10H2,1H3,(H,29,30,35);2,4,7-8,12-14,33-34H,3,5-6,9-11H2,1H3,(H,28,29,36)/t12-,15-;12-,14-;12-,13-,14+/m000/s1.

What are the key properties of (9S)-4-chloro-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-2,4,6-triene-8-carboxamide;(9S)-4-chloro-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-2,4,6-triene-8-carboxamide;(9S)-N-[4-[(2R)-2,3-dihydroxypropoxy]-2-pyridinyl]-4-fluoro-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)-4-chloro-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-2,4,6-triene-8-carboxamide;(9S)-4-chloro-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-2,4,6-triene-8-carboxamide;(9S)-N-[4-[(2R)-2,3-dihydroxypropoxy]-2-pyridinyl]-4-fluoro-5-[(3S)-4,4,4-trifluoro-3-methylbutanoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide has a molecular weight of 1583.30 g/mol, XLogP of 13.43, 18 rotatable bonds, 5 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for (9S)-4-chloro-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-2,4,6-triene-8-carboxamide;(9S)-4-chloro-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-2,4,6-triene-8-carboxamide;(9S)-N-[4-[(2R)-2,3-dihydroxypropoxy]-2-pyridinyl]-4-fluoro-5-[(3S)-4,4,4-trifluoro-3-methylbutanoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide is sourced from PubChem (CID 159267474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).