5-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]pyridin-3-amine;(9S)-N-[5-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-3-pyridinyl]-5-[3-(trifluoromethyl)phenyl]-1,4,6,8-tetrazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide;sulfane;(9S)-5-[3-(trifluoromethyl)phenyl]-1,4,6,8-tetrazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene

C53H64F6N12O7S4 — CID 159292986

About 5-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]pyridin-3-amine;(9S)-N-[5-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-3-pyridinyl]-5-[3-(trifluoromethyl)phenyl]-1,4,6,8-tetrazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide;sulfane;(9S)-5-[3-(trifluoromethyl)phenyl]-1,4,6,8-tetrazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene

5-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]pyridin-3-amine;(9S)-N-[5-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-3-pyridinyl]-5-[3-(trifluoromethyl)phenyl]-1,4,6,8-tetrazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide;sulfane;(9S)-5-[3-(trifluoromethyl)phenyl]-1,4,6,8-tetrazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene (PubChem CID 159292986) has the molecular formula C53H64F6N12O7S4 and a molecular weight of 1223.43 g/mol. Its IUPAC name is 5-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]pyridin-3-amine;(9S)-N-[5-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-3-pyridinyl]-5-[3-(trifluoromethyl)phenyl]-1,4,6,8-tetrazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide;sulfane;(9S)-5-[3-(trifluoromethyl)phenyl]-1,4,6,8-tetrazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene.

Molecular Properties

• Compound Name: 5-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]pyridin-3-amine;(9S)-N-[5-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-3-pyridinyl]-5-[3-(trifluoromethyl)phenyl]-1,4,6,8-tetrazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide;sulfane;(9S)-5-[3-(trifluoromethyl)phenyl]-1,4,6,8-tetrazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene
• PubChem CID: 159292986
• Molecular Formula: C53H64F6N12O7S4
• Molecular Weight: 1223.43 g/mol
• Exact Mass: 1222.38
• IUPAC Name: 5-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]pyridin-3-amine;(9S)-N-[5-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-3-pyridinyl]-5-[3-(trifluoromethyl)phenyl]-1,4,6,8-tetrazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide;sulfane;(9S)-5-[3-(trifluoromethyl)phenyl]-1,4,6,8-tetrazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene
• SMILES: CC1(C)OC[C@H](COc2cncc(N)c2)O1.CC1(C)OC[C@H](COc2cncc(NC(=O)N3c4nc(-c5cccc(C(F)(F)F)c5)ncc4N4CC[C@H]3C4)c2)O1.FC(F)(F)c1cccc(-c2ncc3c(n2)N[C@H]2CCN3C2)c1.S.S.S.S
• InChI: InChI=1S/C27H27F3N6O4.C15H13F3N4.C11H16N2O3.4H2S/c1-26(2)39-15-21(40-26)14-38-20-9-18(10-31-11-20)33-25(37)36-19-6-7-35(13-19)22-12-32-23(34-24(22)36)16-4-3-5-17(8-16)27(28,29)30;16-15(17,18)10-3-1-2-9(6-10)13-19-7-12-14(21-13)20-11-4-5-22(12)8-11;1-11(2)15-7-10(16-11)6-14-9-3-8(12)4-13-5-9;;;;/h3-5,8-12,19,21H,6-7,13-15H2,1-2H3,(H,33,37);1-3,6-7,11H,4-5,8H2,(H,19,20,21);3-5,10H,6-7,12H2,1-2H3;4*1H2/t19-,21-;11-;10-;;;;/m000..../s1
• InChIKey: LAIYZQPNMSFXBQ-CMCIOYQYSA-N
• XLogP: 9.53
• TPSA: 209.59 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 17
• Rotatable Bonds: 9
• Heavy Atoms: 82
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1223.43
LogP ≤ 5	9.53
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	17

Frequently Asked Questions

What is the IUPAC name of 5-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]pyridin-3-amine;(9S)-N-[5-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-3-pyridinyl]-5-[3-(trifluoromethyl)phenyl]-1,4,6,8-tetrazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide;sulfane;(9S)-5-[3-(trifluoromethyl)phenyl]-1,4,6,8-tetrazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene?

The IUPAC name of 5-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]pyridin-3-amine;(9S)-N-[5-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-3-pyridinyl]-5-[3-(trifluoromethyl)phenyl]-1,4,6,8-tetrazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide;sulfane;(9S)-5-[3-(trifluoromethyl)phenyl]-1,4,6,8-tetrazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene (CID 159292986) is 5-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]pyridin-3-amine;(9S)-N-[5-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-3-pyridinyl]-5-[3-(trifluoromethyl)phenyl]-1,4,6,8-tetrazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide;sulfane;(9S)-5-[3-(trifluoromethyl)phenyl]-1,4,6,8-tetrazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene.

What is the SMILES notation for 5-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]pyridin-3-amine;(9S)-N-[5-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-3-pyridinyl]-5-[3-(trifluoromethyl)phenyl]-1,4,6,8-tetrazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide;sulfane;(9S)-5-[3-(trifluoromethyl)phenyl]-1,4,6,8-tetrazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene?

The canonical SMILES for 5-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]pyridin-3-amine;(9S)-N-[5-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-3-pyridinyl]-5-[3-(trifluoromethyl)phenyl]-1,4,6,8-tetrazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide;sulfane;(9S)-5-[3-(trifluoromethyl)phenyl]-1,4,6,8-tetrazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene is CC1(C)OC[C@H](COc2cncc(N)c2)O1.CC1(C)OC[C@H](COc2cncc(NC(=O)N3c4nc(-c5cccc(C(F)(F)F)c5)ncc4N4CC[C@H]3C4)c2)O1.FC(F)(F)c1cccc(-c2ncc3c(n2)N[C@H]2CCN3C2)c1.S.S.S.S.

What is the InChIKey of 5-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]pyridin-3-amine;(9S)-N-[5-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-3-pyridinyl]-5-[3-(trifluoromethyl)phenyl]-1,4,6,8-tetrazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide;sulfane;(9S)-5-[3-(trifluoromethyl)phenyl]-1,4,6,8-tetrazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene?

The InChIKey is LAIYZQPNMSFXBQ-CMCIOYQYSA-N. The full InChI is InChI=1S/C27H27F3N6O4.C15H13F3N4.C11H16N2O3.4H2S/c1-26(2)39-15-21(40-26)14-38-20-9-18(10-31-11-20)33-25(37)36-19-6-7-35(13-19)22-12-32-23(34-24(22)36)16-4-3-5-17(8-16)27(28,29)30;16-15(17,18)10-3-1-2-9(6-10)13-19-7-12-14(21-13)20-11-4-5-22(12)8-11;1-11(2)15-7-10(16-11)6-14-9-3-8(12)4-13-5-9;;;;/h3-5,8-12,19,21H,6-7,13-15H2,1-2H3,(H,33,37);1-3,6-7,11H,4-5,8H2,(H,19,20,21);3-5,10H,6-7,12H2,1-2H3;4*1H2/t19-,21-;11-;10-;;;;/m000..../s1.

What are the key properties of 5-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]pyridin-3-amine;(9S)-N-[5-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-3-pyridinyl]-5-[3-(trifluoromethyl)phenyl]-1,4,6,8-tetrazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide;sulfane;(9S)-5-[3-(trifluoromethyl)phenyl]-1,4,6,8-tetrazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene?

5-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]pyridin-3-amine;(9S)-N-[5-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-3-pyridinyl]-5-[3-(trifluoromethyl)phenyl]-1,4,6,8-tetrazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide;sulfane;(9S)-5-[3-(trifluoromethyl)phenyl]-1,4,6,8-tetrazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene has a molecular weight of 1223.43 g/mol, XLogP of 9.53, 9 rotatable bonds, 3 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]pyridin-3-amine;(9S)-N-[5-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-3-pyridinyl]-5-[3-(trifluoromethyl)phenyl]-1,4,6,8-tetrazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide;sulfane;(9S)-5-[3-(trifluoromethyl)phenyl]-1,4,6,8-tetrazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene is sourced from PubChem (CID 159292986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).