(9S)-N-[4-[(2R)-2,3-dihydroxypropoxy]-2-pyridinyl]-3-methyl-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]-3-methyl-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

C51H62F6N12O10 — CID 159988002

About (9S)-N-[4-[(2R)-2,3-dihydroxypropoxy]-2-pyridinyl]-3-methyl-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]-3-methyl-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]-3-methyl-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]-3-methyl-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 159988002) has the molecular formula C51H62F6N12O10 and a molecular weight of 1117.12 g/mol. Its IUPAC name is (9S)-N-[4-[(2R)-2,3-dihydroxypropoxy]-2-pyridinyl]-3-methyl-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]-3-methyl-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]-3-methyl-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]-3-methyl-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: 159988002
• Molecular Formula: C51H62F6N12O10
• Molecular Weight: 1117.12 g/mol
• Exact Mass: 1116.46
• IUPAC Name: (9S)-N-[4-[(2R)-2,3-dihydroxypropoxy]-2-pyridinyl]-3-methyl-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]-3-methyl-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: Cc1nc(C(=O)C[C@H](C)C(F)(F)F)nc2c1N1CCC[C@@H](C1)N2C(=O)Nc1cc(OC[C@H](O)CO)ccn1.Cc1nc(C(=O)C[C@H](C)C(F)(F)F)nc2c1N1CCC[C@@H](C1)N2C(=O)Nc1cc(OC[C@H]2COC(C)(C)O2)ccn1
• InChI: InChI=1S/C27H33F3N6O5.C24H29F3N6O5/c1-15(27(28,29)30)10-20(37)23-32-16(2)22-24(34-23)36(17-6-5-9-35(22)12-17)25(38)33-21-11-18(7-8-31-21)39-13-19-14-40-26(3,4)41-19;1-13(24(25,26)27)8-18(36)21-29-14(2)20-22(31-21)33(15-4-3-7-32(20)10-15)23(37)30-19-9-17(5-6-28-19)38-12-16(35)11-34/h7-8,11,15,17,19H,5-6,9-10,12-14H2,1-4H3,(H,31,33,38);5-6,9,13,15-16,34-35H,3-4,7-8,10-12H2,1-2H3,(H,28,30,37)/t15-,17-,19-;13-,15-,16+/m00/s1
• InChIKey: OGOSNMSFPHPRGJ-SRJRFMSGSA-N
• XLogP: 7.21
• TPSA: 260.02 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 18
• Rotatable Bonds: 15
• Heavy Atoms: 79
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1117.12
LogP ≤ 5	7.21
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]-3-methyl-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]-3-methyl-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]-3-methyl-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]-3-methyl-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 159988002) is (9S)-N-[4-[(2R)-2,3-dihydroxypropoxy]-2-pyridinyl]-3-methyl-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]-3-methyl-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]-3-methyl-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]-3-methyl-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]-3-methyl-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]-3-methyl-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 Cc1nc(C(=O)C[C@H](C)C(F)(F)F)nc2c1N1CCC[C@@H](C1)N2C(=O)Nc1cc(OC[C@H](O)CO)ccn1.Cc1nc(C(=O)C[C@H](C)C(F)(F)F)nc2c1N1CCC[C@@H](C1)N2C(=O)Nc1cc(OC[C@H]2COC(C)(C)O2)ccn1.

What is the InChIKey of (9S)-N-[4-[(2R)-2,3-dihydroxypropoxy]-2-pyridinyl]-3-methyl-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]-3-methyl-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 OGOSNMSFPHPRGJ-SRJRFMSGSA-N. The full InChI is InChI=1S/C27H33F3N6O5.C24H29F3N6O5/c1-15(27(28,29)30)10-20(37)23-32-16(2)22-24(34-23)36(17-6-5-9-35(22)12-17)25(38)33-21-11-18(7-8-31-21)39-13-19-14-40-26(3,4)41-19;1-13(24(25,26)27)8-18(36)21-29-14(2)20-22(31-21)33(15-4-3-7-32(20)10-15)23(37)30-19-9-17(5-6-28-19)38-12-16(35)11-34/h7-8,11,15,17,19H,5-6,9-10,12-14H2,1-4H3,(H,31,33,38);5-6,9,13,15-16,34-35H,3-4,7-8,10-12H2,1-2H3,(H,28,30,37)/t15-,17-,19-;13-,15-,16+/m00/s1.

What are the key properties of (9S)-N-[4-[(2R)-2,3-dihydroxypropoxy]-2-pyridinyl]-3-methyl-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]-3-methyl-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]-3-methyl-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]-3-methyl-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 1117.12 g/mol, XLogP of 7.21, 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]-3-methyl-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]-3-methyl-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 159988002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).