(9S)-N-[4-[(2R)-2,3-dihydroxypropoxy]-2-pyridinyl]-5-[(3S)-4,4,4-trifluoro-3-methylbutanoyl]-1,4,6,8-tetrazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-8-carboxamide;(9S)-N-[4-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-2-pyridinyl]-5-[(3S)-4,4,4-trifluoro-3-methylbutanoyl]-1,4,6,8-tetrazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-8-carboxamide

C49H58F6N12O10 — CID 158141617

About (9S)-N-[4-[(2R)-2,3-dihydroxypropoxy]-2-pyridinyl]-5-[(3S)-4,4,4-trifluoro-3-methylbutanoyl]-1,4,6,8-tetrazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-8-carboxamide;(9S)-N-[4-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-2-pyridinyl]-5-[(3S)-4,4,4-trifluoro-3-methylbutanoyl]-1,4,6,8-tetrazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-8-carboxamide

(9S)-N-[4-[(2R)-2,3-dihydroxypropoxy]-2-pyridinyl]-5-[(3S)-4,4,4-trifluoro-3-methylbutanoyl]-1,4,6,8-tetrazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-8-carboxamide;(9S)-N-[4-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-2-pyridinyl]-5-[(3S)-4,4,4-trifluoro-3-methylbutanoyl]-1,4,6,8-tetrazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-8-carboxamide (PubChem CID 158141617) has the molecular formula C49H58F6N12O10 and a molecular weight of 1089.06 g/mol. Its IUPAC name is (9S)-N-[4-[(2R)-2,3-dihydroxypropoxy]-2-pyridinyl]-5-[(3S)-4,4,4-trifluoro-3-methylbutanoyl]-1,4,6,8-tetrazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-8-carboxamide;(9S)-N-[4-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-2-pyridinyl]-5-[(3S)-4,4,4-trifluoro-3-methylbutanoyl]-1,4,6,8-tetrazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-8-carboxamide.

Molecular Properties

• Compound Name: (9S)-N-[4-[(2R)-2,3-dihydroxypropoxy]-2-pyridinyl]-5-[(3S)-4,4,4-trifluoro-3-methylbutanoyl]-1,4,6,8-tetrazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-8-carboxamide;(9S)-N-[4-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-2-pyridinyl]-5-[(3S)-4,4,4-trifluoro-3-methylbutanoyl]-1,4,6,8-tetrazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-8-carboxamide
• PubChem CID: 158141617
• Molecular Formula: C49H58F6N12O10
• Molecular Weight: 1089.06 g/mol
• Exact Mass: 1088.43
• IUPAC Name: (9S)-N-[4-[(2R)-2,3-dihydroxypropoxy]-2-pyridinyl]-5-[(3S)-4,4,4-trifluoro-3-methylbutanoyl]-1,4,6,8-tetrazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-8-carboxamide;(9S)-N-[4-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-2-pyridinyl]-5-[(3S)-4,4,4-trifluoro-3-methylbutanoyl]-1,4,6,8-tetrazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-8-carboxamide
• SMILES: C[C@@H](CC(=O)c1ncc2c(n1)N(C(=O)Nc1cc(OC[C@H](O)CO)ccn1)[C@H]1CCCN2C1)C(F)(F)F.C[C@@H](CC(=O)c1ncc2c(n1)N(C(=O)Nc1cc(OC[C@H]3COC(C)(C)O3)ccn1)[C@H]1CCCN2C1)C(F)(F)F
• InChI: InChI=1S/C26H31F3N6O5.C23H27F3N6O5/c1-15(26(27,28)29)9-20(36)22-31-11-19-23(33-22)35(16-5-4-8-34(19)12-16)24(37)32-21-10-17(6-7-30-21)38-13-18-14-39-25(2,3)40-18;1-13(23(24,25)26)7-18(35)20-28-9-17-21(30-20)32(14-3-2-6-31(17)10-14)22(36)29-19-8-16(4-5-27-19)37-12-15(34)11-33/h6-7,10-11,15-16,18H,4-5,8-9,12-14H2,1-3H3,(H,30,32,37);4-5,8-9,13-15,33-34H,2-3,6-7,10-12H2,1H3,(H,27,29,36)/t15-,16-,18-;13-,14-,15+/m00/s1
• InChIKey: FTZXEVUXFQRIRI-GSSHIEAWSA-N
• XLogP: 6.59
• TPSA: 260.02 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 18
• Rotatable Bonds: 15
• Heavy Atoms: 77
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1089.06
LogP ≤ 5	6.59
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	18

Frequently Asked Questions

What is the IUPAC name of (9S)-N-[4-[(2R)-2,3-dihydroxypropoxy]-2-pyridinyl]-5-[(3S)-4,4,4-trifluoro-3-methylbutanoyl]-1,4,6,8-tetrazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-8-carboxamide;(9S)-N-[4-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-2-pyridinyl]-5-[(3S)-4,4,4-trifluoro-3-methylbutanoyl]-1,4,6,8-tetrazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-8-carboxamide?

The IUPAC name of (9S)-N-[4-[(2R)-2,3-dihydroxypropoxy]-2-pyridinyl]-5-[(3S)-4,4,4-trifluoro-3-methylbutanoyl]-1,4,6,8-tetrazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-8-carboxamide;(9S)-N-[4-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-2-pyridinyl]-5-[(3S)-4,4,4-trifluoro-3-methylbutanoyl]-1,4,6,8-tetrazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-8-carboxamide (CID 158141617) is (9S)-N-[4-[(2R)-2,3-dihydroxypropoxy]-2-pyridinyl]-5-[(3S)-4,4,4-trifluoro-3-methylbutanoyl]-1,4,6,8-tetrazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-8-carboxamide;(9S)-N-[4-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-2-pyridinyl]-5-[(3S)-4,4,4-trifluoro-3-methylbutanoyl]-1,4,6,8-tetrazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-8-carboxamide.

What is the SMILES notation for (9S)-N-[4-[(2R)-2,3-dihydroxypropoxy]-2-pyridinyl]-5-[(3S)-4,4,4-trifluoro-3-methylbutanoyl]-1,4,6,8-tetrazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-8-carboxamide;(9S)-N-[4-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-2-pyridinyl]-5-[(3S)-4,4,4-trifluoro-3-methylbutanoyl]-1,4,6,8-tetrazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-8-carboxamide?

The canonical SMILES for (9S)-N-[4-[(2R)-2,3-dihydroxypropoxy]-2-pyridinyl]-5-[(3S)-4,4,4-trifluoro-3-methylbutanoyl]-1,4,6,8-tetrazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-8-carboxamide;(9S)-N-[4-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-2-pyridinyl]-5-[(3S)-4,4,4-trifluoro-3-methylbutanoyl]-1,4,6,8-tetrazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-8-carboxamide is C[C@@H](CC(=O)c1ncc2c(n1)N(C(=O)Nc1cc(OC[C@H](O)CO)ccn1)[C@H]1CCCN2C1)C(F)(F)F.C[C@@H](CC(=O)c1ncc2c(n1)N(C(=O)Nc1cc(OC[C@H]3COC(C)(C)O3)ccn1)[C@H]1CCCN2C1)C(F)(F)F.

What is the InChIKey of (9S)-N-[4-[(2R)-2,3-dihydroxypropoxy]-2-pyridinyl]-5-[(3S)-4,4,4-trifluoro-3-methylbutanoyl]-1,4,6,8-tetrazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-8-carboxamide;(9S)-N-[4-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-2-pyridinyl]-5-[(3S)-4,4,4-trifluoro-3-methylbutanoyl]-1,4,6,8-tetrazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-8-carboxamide?

The InChIKey is FTZXEVUXFQRIRI-GSSHIEAWSA-N. The full InChI is InChI=1S/C26H31F3N6O5.C23H27F3N6O5/c1-15(26(27,28)29)9-20(36)22-31-11-19-23(33-22)35(16-5-4-8-34(19)12-16)24(37)32-21-10-17(6-7-30-21)38-13-18-14-39-25(2,3)40-18;1-13(23(24,25)26)7-18(35)20-28-9-17-21(30-20)32(14-3-2-6-31(17)10-14)22(36)29-19-8-16(4-5-27-19)37-12-15(34)11-33/h6-7,10-11,15-16,18H,4-5,8-9,12-14H2,1-3H3,(H,30,32,37);4-5,8-9,13-15,33-34H,2-3,6-7,10-12H2,1H3,(H,27,29,36)/t15-,16-,18-;13-,14-,15+/m00/s1.

What are the key properties of (9S)-N-[4-[(2R)-2,3-dihydroxypropoxy]-2-pyridinyl]-5-[(3S)-4,4,4-trifluoro-3-methylbutanoyl]-1,4,6,8-tetrazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-8-carboxamide;(9S)-N-[4-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-2-pyridinyl]-5-[(3S)-4,4,4-trifluoro-3-methylbutanoyl]-1,4,6,8-tetrazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-8-carboxamide?

(9S)-N-[4-[(2R)-2,3-dihydroxypropoxy]-2-pyridinyl]-5-[(3S)-4,4,4-trifluoro-3-methylbutanoyl]-1,4,6,8-tetrazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-8-carboxamide;(9S)-N-[4-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-2-pyridinyl]-5-[(3S)-4,4,4-trifluoro-3-methylbutanoyl]-1,4,6,8-tetrazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-8-carboxamide has a molecular weight of 1089.06 g/mol, XLogP of 6.59, 15 rotatable bonds, 4 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for (9S)-N-[4-[(2R)-2,3-dihydroxypropoxy]-2-pyridinyl]-5-[(3S)-4,4,4-trifluoro-3-methylbutanoyl]-1,4,6,8-tetrazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-8-carboxamide;(9S)-N-[4-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-2-pyridinyl]-5-[(3S)-4,4,4-trifluoro-3-methylbutanoyl]-1,4,6,8-tetrazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-8-carboxamide is sourced from PubChem (CID 158141617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).