(9S)-N-[4-[(2R)-2,3-dihydroxypropoxy]-2-pyridinyl]-5-(3-phenylpropanoyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-N-[6-(2-methyl-1,3-oxazol-5-yl)pyrimidin-4-yl]-5-(4,4,4-trifluorobutanoyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-N-(1H-pyrazolo[3,4-c]pyridin-5-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

C70H69F6N19O10 — CID 160829190

About (9S)-N-[4-[(2R)-2,3-dihydroxypropoxy]-2-pyridinyl]-5-(3-phenylpropanoyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-N-[6-(2-methyl-1,3-oxazol-5-yl)pyrimidin-4-yl]-5-(4,4,4-trifluorobutanoyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-N-(1H-pyrazolo[3,4-c]pyridin-5-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)-N-[4-[(2R)-2,3-dihydroxypropoxy]-2-pyridinyl]-5-(3-phenylpropanoyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-N-[6-(2-methyl-1,3-oxazol-5-yl)pyrimidin-4-yl]-5-(4,4,4-trifluorobutanoyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-N-(1H-pyrazolo[3,4-c]pyridin-5-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 160829190) has the molecular formula C70H69F6N19O10 and a molecular weight of 1450.43 g/mol. Its IUPAC name is (9S)-N-[4-[(2R)-2,3-dihydroxypropoxy]-2-pyridinyl]-5-(3-phenylpropanoyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-N-[6-(2-methyl-1,3-oxazol-5-yl)pyrimidin-4-yl]-5-(4,4,4-trifluorobutanoyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-N-(1H-pyrazolo[3,4-c]pyridin-5-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)-N-[4-[(2R)-2,3-dihydroxypropoxy]-2-pyridinyl]-5-(3-phenylpropanoyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-N-[6-(2-methyl-1,3-oxazol-5-yl)pyrimidin-4-yl]-5-(4,4,4-trifluorobutanoyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-N-(1H-pyrazolo[3,4-c]pyridin-5-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: 160829190
• Molecular Formula: C70H69F6N19O10
• Molecular Weight: 1450.43 g/mol
• Exact Mass: 1449.54
• IUPAC Name: (9S)-N-[4-[(2R)-2,3-dihydroxypropoxy]-2-pyridinyl]-5-(3-phenylpropanoyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-N-[6-(2-methyl-1,3-oxazol-5-yl)pyrimidin-4-yl]-5-(4,4,4-trifluorobutanoyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-N-(1H-pyrazolo[3,4-c]pyridin-5-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: C[C@@H](CC(=O)c1ccc2c(n1)N(C(=O)Nc1cc3cn[nH]c3cn1)[C@H]1CCN2C1)C(F)(F)F.Cc1ncc(-c2cc(NC(=O)N3c4nc(C(=O)CCC(F)(F)F)ccc4N4CC[C@H]3C4)ncn2)o1.O=C(CCc1ccccc1)c1ccc2c(n1)N(C(=O)Nc1cc(OC[C@H](O)CO)ccn1)[C@H]1CCN2C1
• InChI: InChI=1S/C27H29N5O5.C22H20F3N7O3.C21H20F3N7O2/c33-16-20(34)17-37-21-10-12-28-25(14-21)30-27(36)32-19-11-13-31(15-19)23-8-7-22(29-26(23)32)24(35)9-6-18-4-2-1-3-5-18;1-12-26-9-18(35-12)15-8-19(28-11-27-15)30-21(34)32-13-5-7-31(10-13)16-3-2-14(29-20(16)32)17(33)4-6-22(23,24)25;1-11(21(22,23)24)6-17(32)14-2-3-16-19(27-14)31(13-4-5-30(16)10-13)20(33)28-18-7-12-8-26-29-15(12)9-25-18/h1-5,7-8,10,12,14,19-20,33-34H,6,9,11,13,15-17H2,(H,28,30,36);2-3,8-9,11,13H,4-7,10H2,1H3,(H,27,28,30,34);2-3,7-9,11,13H,4-6,10H2,1H3,(H,26,29)(H,25,28,33)/t19-,20+;13-;11-,13-/m000/s1
• InChIKey: SGOOAEFQGUYWPX-LBAPJPKJSA-N
• XLogP: 10.40
• TPSA: 352.58 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 22
• Rotatable Bonds: 18
• Heavy Atoms: 105
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1450.43
LogP ≤ 5	10.40
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	22

Frequently Asked Questions

What is the IUPAC name of (9S)-N-[4-[(2R)-2,3-dihydroxypropoxy]-2-pyridinyl]-5-(3-phenylpropanoyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-N-[6-(2-methyl-1,3-oxazol-5-yl)pyrimidin-4-yl]-5-(4,4,4-trifluorobutanoyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-N-(1H-pyrazolo[3,4-c]pyridin-5-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)-N-[4-[(2R)-2,3-dihydroxypropoxy]-2-pyridinyl]-5-(3-phenylpropanoyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-N-[6-(2-methyl-1,3-oxazol-5-yl)pyrimidin-4-yl]-5-(4,4,4-trifluorobutanoyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-N-(1H-pyrazolo[3,4-c]pyridin-5-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 160829190) is (9S)-N-[4-[(2R)-2,3-dihydroxypropoxy]-2-pyridinyl]-5-(3-phenylpropanoyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-N-[6-(2-methyl-1,3-oxazol-5-yl)pyrimidin-4-yl]-5-(4,4,4-trifluorobutanoyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-N-(1H-pyrazolo[3,4-c]pyridin-5-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)-N-[4-[(2R)-2,3-dihydroxypropoxy]-2-pyridinyl]-5-(3-phenylpropanoyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-N-[6-(2-methyl-1,3-oxazol-5-yl)pyrimidin-4-yl]-5-(4,4,4-trifluorobutanoyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-N-(1H-pyrazolo[3,4-c]pyridin-5-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)-N-[4-[(2R)-2,3-dihydroxypropoxy]-2-pyridinyl]-5-(3-phenylpropanoyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-N-[6-(2-methyl-1,3-oxazol-5-yl)pyrimidin-4-yl]-5-(4,4,4-trifluorobutanoyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-N-(1H-pyrazolo[3,4-c]pyridin-5-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 C[C@@H](CC(=O)c1ccc2c(n1)N(C(=O)Nc1cc3cn[nH]c3cn1)[C@H]1CCN2C1)C(F)(F)F.Cc1ncc(-c2cc(NC(=O)N3c4nc(C(=O)CCC(F)(F)F)ccc4N4CC[C@H]3C4)ncn2)o1.O=C(CCc1ccccc1)c1ccc2c(n1)N(C(=O)Nc1cc(OC[C@H](O)CO)ccn1)[C@H]1CCN2C1.

What is the InChIKey of (9S)-N-[4-[(2R)-2,3-dihydroxypropoxy]-2-pyridinyl]-5-(3-phenylpropanoyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-N-[6-(2-methyl-1,3-oxazol-5-yl)pyrimidin-4-yl]-5-(4,4,4-trifluorobutanoyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-N-(1H-pyrazolo[3,4-c]pyridin-5-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 SGOOAEFQGUYWPX-LBAPJPKJSA-N. The full InChI is InChI=1S/C27H29N5O5.C22H20F3N7O3.C21H20F3N7O2/c33-16-20(34)17-37-21-10-12-28-25(14-21)30-27(36)32-19-11-13-31(15-19)23-8-7-22(29-26(23)32)24(35)9-6-18-4-2-1-3-5-18;1-12-26-9-18(35-12)15-8-19(28-11-27-15)30-21(34)32-13-5-7-31(10-13)16-3-2-14(29-20(16)32)17(33)4-6-22(23,24)25;1-11(21(22,23)24)6-17(32)14-2-3-16-19(27-14)31(13-4-5-30(16)10-13)20(33)28-18-7-12-8-26-29-15(12)9-25-18/h1-5,7-8,10,12,14,19-20,33-34H,6,9,11,13,15-17H2,(H,28,30,36);2-3,8-9,11,13H,4-7,10H2,1H3,(H,27,28,30,34);2-3,7-9,11,13H,4-6,10H2,1H3,(H,26,29)(H,25,28,33)/t19-,20+;13-;11-,13-/m000/s1.

What are the key properties of (9S)-N-[4-[(2R)-2,3-dihydroxypropoxy]-2-pyridinyl]-5-(3-phenylpropanoyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-N-[6-(2-methyl-1,3-oxazol-5-yl)pyrimidin-4-yl]-5-(4,4,4-trifluorobutanoyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-N-(1H-pyrazolo[3,4-c]pyridin-5-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)-N-[4-[(2R)-2,3-dihydroxypropoxy]-2-pyridinyl]-5-(3-phenylpropanoyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-N-[6-(2-methyl-1,3-oxazol-5-yl)pyrimidin-4-yl]-5-(4,4,4-trifluorobutanoyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-N-(1H-pyrazolo[3,4-c]pyridin-5-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 1450.43 g/mol, XLogP of 10.40, 18 rotatable bonds, 6 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for (9S)-N-[4-[(2R)-2,3-dihydroxypropoxy]-2-pyridinyl]-5-(3-phenylpropanoyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-N-[6-(2-methyl-1,3-oxazol-5-yl)pyrimidin-4-yl]-5-(4,4,4-trifluorobutanoyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-N-(1H-pyrazolo[3,4-c]pyridin-5-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 160829190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).