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

C29H29ClF3N5O4 — CID 121351634

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

4-chloro-N-[6-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]-2-pyridinyl]-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-8-carboxamide (PubChem CID 121351634) has the molecular formula C29H29ClF3N5O4 and a molecular weight of 604.03 g/mol. Its IUPAC name is 4-chloro-N-[6-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]-2-pyridinyl]-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-8-carboxamide.

Molecular Properties

• Compound Name: 4-chloro-N-[6-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]-2-pyridinyl]-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-8-carboxamide
• PubChem CID: 121351634
• Molecular Formula: C29H29ClF3N5O4
• Molecular Weight: 604.03 g/mol
• Exact Mass: 603.19
• IUPAC Name: 4-chloro-N-[6-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]-2-pyridinyl]-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-8-carboxamide
• SMILES: CC1(C)OCC(COc2cccc(NC(=O)N3c4nc(-c5cccc(C(F)(F)F)c5)c(Cl)cc4N4CCCC3C4)n2)O1
• InChI: InChI=1S/C29H29ClF3N5O4/c1-28(2)41-16-20(42-28)15-40-24-10-4-9-23(34-24)35-27(39)38-19-8-5-11-37(14-19)22-13-21(30)25(36-26(22)38)17-6-3-7-18(12-17)29(31,32)33/h3-4,6-7,9-10,12-13,19-20H,5,8,11,14-16H2,1-2H3,(H,34,35,39)
• InChIKey: ZMYILDLRULIYEO-UHFFFAOYSA-N
• XLogP: 6.37
• TPSA: 89.05 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	604.03
LogP ≤ 5	6.37
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 4-chloro-N-[6-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]-2-pyridinyl]-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-8-carboxamide (CID 121351634) is 4-chloro-N-[6-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]-2-pyridinyl]-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-8-carboxamide.

What is the SMILES notation for 4-chloro-N-[6-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]-2-pyridinyl]-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-8-carboxamide?

The canonical SMILES for 4-chloro-N-[6-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]-2-pyridinyl]-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-8-carboxamide is CC1(C)OCC(COc2cccc(NC(=O)N3c4nc(-c5cccc(C(F)(F)F)c5)c(Cl)cc4N4CCCC3C4)n2)O1.

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

The InChIKey is ZMYILDLRULIYEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29ClF3N5O4/c1-28(2)41-16-20(42-28)15-40-24-10-4-9-23(34-24)35-27(39)38-19-8-5-11-37(14-19)22-13-21(30)25(36-26(22)38)17-6-3-7-18(12-17)29(31,32)33/h3-4,6-7,9-10,12-13,19-20H,5,8,11,14-16H2,1-2H3,(H,34,35,39).

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

4-chloro-N-[6-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]-2-pyridinyl]-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-8-carboxamide has a molecular weight of 604.03 g/mol, XLogP of 6.37, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-chloro-N-[6-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]-2-pyridinyl]-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-8-carboxamide is sourced from PubChem (CID 121351634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).