(9S)-N-[6-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-3-pyridinyl]-5-[3-(trifluoromethyl)phenyl]-1,4,6,8-tetrazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-8-carboxamide

C28H29F3N6O4 — CID 121352065

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

(9S)-N-[6-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-3-pyridinyl]-5-[3-(trifluoromethyl)phenyl]-1,4,6,8-tetrazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-8-carboxamide (PubChem CID 121352065) has the molecular formula C28H29F3N6O4 and a molecular weight of 570.57 g/mol. Its IUPAC name is (9S)-N-[6-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-3-pyridinyl]-5-[3-(trifluoromethyl)phenyl]-1,4,6,8-tetrazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-8-carboxamide.

Molecular Properties

• Compound Name: (9S)-N-[6-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-3-pyridinyl]-5-[3-(trifluoromethyl)phenyl]-1,4,6,8-tetrazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-8-carboxamide
• PubChem CID: 121352065
• Molecular Formula: C28H29F3N6O4
• Molecular Weight: 570.57 g/mol
• Exact Mass: 570.22
• IUPAC Name: (9S)-N-[6-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-3-pyridinyl]-5-[3-(trifluoromethyl)phenyl]-1,4,6,8-tetrazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-8-carboxamide
• SMILES: CC1(C)OC[C@H](COc2ccc(NC(=O)N3c4nc(-c5cccc(C(F)(F)F)c5)ncc4N4CCC[C@H]3C4)cn2)O1
• InChI: InChI=1S/C28H29F3N6O4/c1-27(2)40-16-21(41-27)15-39-23-9-8-19(12-32-23)34-26(38)37-20-7-4-10-36(14-20)22-13-33-24(35-25(22)37)17-5-3-6-18(11-17)28(29,30)31/h3,5-6,8-9,11-13,20-21H,4,7,10,14-16H2,1-2H3,(H,34,38)/t20-,21-/m0/s1
• InChIKey: POOYHKQDEZPLRZ-SFTDATJTSA-N
• XLogP: 5.11
• TPSA: 101.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	570.57
LogP ≤ 5	5.11
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of (9S)-N-[6-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-3-pyridinyl]-5-[3-(trifluoromethyl)phenyl]-1,4,6,8-tetrazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-8-carboxamide (CID 121352065) is (9S)-N-[6-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-3-pyridinyl]-5-[3-(trifluoromethyl)phenyl]-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-[6-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-3-pyridinyl]-5-[3-(trifluoromethyl)phenyl]-1,4,6,8-tetrazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-8-carboxamide?

The canonical SMILES for (9S)-N-[6-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-3-pyridinyl]-5-[3-(trifluoromethyl)phenyl]-1,4,6,8-tetrazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-8-carboxamide is CC1(C)OC[C@H](COc2ccc(NC(=O)N3c4nc(-c5cccc(C(F)(F)F)c5)ncc4N4CCC[C@H]3C4)cn2)O1.

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

The InChIKey is POOYHKQDEZPLRZ-SFTDATJTSA-N. The full InChI is InChI=1S/C28H29F3N6O4/c1-27(2)40-16-21(41-27)15-39-23-9-8-19(12-32-23)34-26(38)37-20-7-4-10-36(14-20)22-13-33-24(35-25(22)37)17-5-3-6-18(11-17)28(29,30)31/h3,5-6,8-9,11-13,20-21H,4,7,10,14-16H2,1-2H3,(H,34,38)/t20-,21-/m0/s1.

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

(9S)-N-[6-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-3-pyridinyl]-5-[3-(trifluoromethyl)phenyl]-1,4,6,8-tetrazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-8-carboxamide has a molecular weight of 570.57 g/mol, XLogP of 5.11, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (9S)-N-[6-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-3-pyridinyl]-5-[3-(trifluoromethyl)phenyl]-1,4,6,8-tetrazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-8-carboxamide is sourced from PubChem (CID 121352065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).