(9S)-N-[4-[(2R)-2,3-dihydroxypropoxy]-2-pyridinyl]-5-pent-4-enoyl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-N-[5-[(2S)-2,3-dihydroxypropoxy]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;(9S)-N-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-2-yl)-5-(4,4,4-trifluorobutanoyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide

C66H72F6N18O12 — CID 158040708

About (9S)-N-[4-[(2R)-2,3-dihydroxypropoxy]-2-pyridinyl]-5-pent-4-enoyl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-N-[5-[(2S)-2,3-dihydroxypropoxy]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;(9S)-N-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-2-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-[4-[(2R)-2,3-dihydroxypropoxy]-2-pyridinyl]-5-pent-4-enoyl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-N-[5-[(2S)-2,3-dihydroxypropoxy]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;(9S)-N-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-2-yl)-5-(4,4,4-trifluorobutanoyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide (PubChem CID 158040708) has the molecular formula C66H72F6N18O12 and a molecular weight of 1423.40 g/mol. Its IUPAC name is (9S)-N-[4-[(2R)-2,3-dihydroxypropoxy]-2-pyridinyl]-5-pent-4-enoyl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-N-[5-[(2S)-2,3-dihydroxypropoxy]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;(9S)-N-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-2-yl)-5-(4,4,4-trifluorobutanoyl)-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-pent-4-enoyl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-N-[5-[(2S)-2,3-dihydroxypropoxy]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;(9S)-N-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-2-yl)-5-(4,4,4-trifluorobutanoyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide
• PubChem CID: 158040708
• Molecular Formula: C66H72F6N18O12
• Molecular Weight: 1423.40 g/mol
• Exact Mass: 1422.55
• IUPAC Name: (9S)-N-[4-[(2R)-2,3-dihydroxypropoxy]-2-pyridinyl]-5-pent-4-enoyl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-N-[5-[(2S)-2,3-dihydroxypropoxy]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;(9S)-N-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-2-yl)-5-(4,4,4-trifluorobutanoyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide
• SMILES: C=CCCC(=O)c1ccc2c(n1)N(C(=O)Nc1cc(OC[C@H](O)CO)ccn1)[C@H]1CCN2C1.C[C@@H](CC(=O)c1ccc2c(n1)N(C(=O)Nc1ncc(OC[C@@H](O)CO)cn1)[C@H]1CCN2C1)C(F)(F)F.Cc1c[nH]c2nc(NC(=O)N3c4nc(C(=O)CCC(F)(F)F)ccc4N4CC[C@H]3C4)ncc12
• InChI: InChI=1S/C23H27N5O5.C22H25F3N6O5.C21H20F3N7O2/c1-2-3-4-20(31)18-5-6-19-22(25-18)28(15-8-10-27(19)12-15)23(32)26-21-11-17(7-9-24-21)33-14-16(30)13-29;1-12(22(23,24)25)6-18(34)16-2-3-17-19(28-16)31(13-4-5-30(17)9-13)21(35)29-20-26-7-15(8-27-20)36-11-14(33)10-32;1-11-8-25-17-13(11)9-26-19(28-17)29-20(33)31-12-5-7-30(10-12)15-3-2-14(27-18(15)31)16(32)4-6-21(22,23)24/h2,5-7,9,11,15-16,29-30H,1,3-4,8,10,12-14H2,(H,24,26,32);2-3,7-8,12-14,32-33H,4-6,9-11H2,1H3,(H,26,27,29,35);2-3,8-9,12H,4-7,10H2,1H3,(H2,25,26,28,29,33)/t15-,16+;12-,13-,14-;12-/m000/s1
• InChIKey: FIHYERPXSDZCBQ-ZRKKZOQDSA-N
• XLogP: 7.81
• TPSA: 376.24 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 23
• Rotatable Bonds: 21
• Heavy Atoms: 102
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1423.40
LogP ≤ 5	7.81
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	23

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (9S)-N-[4-[(2R)-2,3-dihydroxypropoxy]-2-pyridinyl]-5-pent-4-enoyl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-N-[5-[(2S)-2,3-dihydroxypropoxy]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;(9S)-N-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-2-yl)-5-(4,4,4-trifluorobutanoyl)-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-pent-4-enoyl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-N-[5-[(2S)-2,3-dihydroxypropoxy]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;(9S)-N-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-2-yl)-5-(4,4,4-trifluorobutanoyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide (CID 158040708) is (9S)-N-[4-[(2R)-2,3-dihydroxypropoxy]-2-pyridinyl]-5-pent-4-enoyl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-N-[5-[(2S)-2,3-dihydroxypropoxy]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;(9S)-N-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-2-yl)-5-(4,4,4-trifluorobutanoyl)-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-pent-4-enoyl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-N-[5-[(2S)-2,3-dihydroxypropoxy]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;(9S)-N-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-2-yl)-5-(4,4,4-trifluorobutanoyl)-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-pent-4-enoyl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-N-[5-[(2S)-2,3-dihydroxypropoxy]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;(9S)-N-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-2-yl)-5-(4,4,4-trifluorobutanoyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide is C=CCCC(=O)c1ccc2c(n1)N(C(=O)Nc1cc(OC[C@H](O)CO)ccn1)[C@H]1CCN2C1.C[C@@H](CC(=O)c1ccc2c(n1)N(C(=O)Nc1ncc(OC[C@@H](O)CO)cn1)[C@H]1CCN2C1)C(F)(F)F.Cc1c[nH]c2nc(NC(=O)N3c4nc(C(=O)CCC(F)(F)F)ccc4N4CC[C@H]3C4)ncc12.

What is the InChIKey of (9S)-N-[4-[(2R)-2,3-dihydroxypropoxy]-2-pyridinyl]-5-pent-4-enoyl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-N-[5-[(2S)-2,3-dihydroxypropoxy]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;(9S)-N-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-2-yl)-5-(4,4,4-trifluorobutanoyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide?

The InChIKey is FIHYERPXSDZCBQ-ZRKKZOQDSA-N. The full InChI is InChI=1S/C23H27N5O5.C22H25F3N6O5.C21H20F3N7O2/c1-2-3-4-20(31)18-5-6-19-22(25-18)28(15-8-10-27(19)12-15)23(32)26-21-11-17(7-9-24-21)33-14-16(30)13-29;1-12(22(23,24)25)6-18(34)16-2-3-17-19(28-16)31(13-4-5-30(17)9-13)21(35)29-20-26-7-15(8-27-20)36-11-14(33)10-32;1-11-8-25-17-13(11)9-26-19(28-17)29-20(33)31-12-5-7-30(10-12)15-3-2-14(27-18(15)31)16(32)4-6-21(22,23)24/h2,5-7,9,11,15-16,29-30H,1,3-4,8,10,12-14H2,(H,24,26,32);2-3,7-8,12-14,32-33H,4-6,9-11H2,1H3,(H,26,27,29,35);2-3,8-9,12H,4-7,10H2,1H3,(H2,25,26,28,29,33)/t15-,16+;12-,13-,14-;12-/m000/s1.

What are the key properties of (9S)-N-[4-[(2R)-2,3-dihydroxypropoxy]-2-pyridinyl]-5-pent-4-enoyl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-N-[5-[(2S)-2,3-dihydroxypropoxy]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;(9S)-N-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-2-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-[4-[(2R)-2,3-dihydroxypropoxy]-2-pyridinyl]-5-pent-4-enoyl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-N-[5-[(2S)-2,3-dihydroxypropoxy]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;(9S)-N-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-2-yl)-5-(4,4,4-trifluorobutanoyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide has a molecular weight of 1423.40 g/mol, XLogP of 7.81, 21 rotatable bonds, 8 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for (9S)-N-[4-[(2R)-2,3-dihydroxypropoxy]-2-pyridinyl]-5-pent-4-enoyl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-N-[5-[(2S)-2,3-dihydroxypropoxy]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;(9S)-N-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-2-yl)-5-(4,4,4-trifluorobutanoyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide is sourced from PubChem (CID 158040708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).