N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-methyl-N-[(1,2,6-triethylpyrrolo[2,3-b]pyridin-5-yl)methyl]tetrazol-5-amine

C25H27F6N7 — CID 173179313

About N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-methyl-N-[(1,2,6-triethylpyrrolo[2,3-b]pyridin-5-yl)methyl]tetrazol-5-amine

N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-methyl-N-[(1,2,6-triethylpyrrolo[2,3-b]pyridin-5-yl)methyl]tetrazol-5-amine (PubChem CID 173179313) has the molecular formula C25H27F6N7 and a molecular weight of 539.53 g/mol. Its IUPAC name is N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-methyl-N-[(1,2,6-triethylpyrrolo[2,3-b]pyridin-5-yl)methyl]tetrazol-5-amine.

Molecular Properties

• Compound Name: N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-methyl-N-[(1,2,6-triethylpyrrolo[2,3-b]pyridin-5-yl)methyl]tetrazol-5-amine
• PubChem CID: 173179313
• Molecular Formula: C25H27F6N7
• Molecular Weight: 539.53 g/mol
• Exact Mass: 539.22
• IUPAC Name: N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-methyl-N-[(1,2,6-triethylpyrrolo[2,3-b]pyridin-5-yl)methyl]tetrazol-5-amine
• SMILES: CCc1nc2c(cc1CN(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1nnn(C)n1)cc(CC)n2CC
• InChI: InChI=1S/C25H27F6N7/c1-5-20-11-16-10-17(21(6-2)32-22(16)38(20)7-3)14-37(23-33-35-36(4)34-23)13-15-8-18(24(26,27)28)12-19(9-15)25(29,30)31/h8-12H,5-7,13-14H2,1-4H3
• InChIKey: INNAAESTGLPDGI-UHFFFAOYSA-N
• XLogP: 5.95
• TPSA: 64.66 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	539.53
LogP ≤ 5	5.95
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-methyl-N-[(1,2,6-triethylpyrrolo[2,3-b]pyridin-5-yl)methyl]tetrazol-5-amine?

The IUPAC name of N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-methyl-N-[(1,2,6-triethylpyrrolo[2,3-b]pyridin-5-yl)methyl]tetrazol-5-amine (CID 173179313) is N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-methyl-N-[(1,2,6-triethylpyrrolo[2,3-b]pyridin-5-yl)methyl]tetrazol-5-amine.

What is the SMILES notation for N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-methyl-N-[(1,2,6-triethylpyrrolo[2,3-b]pyridin-5-yl)methyl]tetrazol-5-amine?

The canonical SMILES for N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-methyl-N-[(1,2,6-triethylpyrrolo[2,3-b]pyridin-5-yl)methyl]tetrazol-5-amine is CCc1nc2c(cc1CN(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1nnn(C)n1)cc(CC)n2CC.

What is the InChIKey of N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-methyl-N-[(1,2,6-triethylpyrrolo[2,3-b]pyridin-5-yl)methyl]tetrazol-5-amine?

The InChIKey is INNAAESTGLPDGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27F6N7/c1-5-20-11-16-10-17(21(6-2)32-22(16)38(20)7-3)14-37(23-33-35-36(4)34-23)13-15-8-18(24(26,27)28)12-19(9-15)25(29,30)31/h8-12H,5-7,13-14H2,1-4H3.

What are the key properties of N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-methyl-N-[(1,2,6-triethylpyrrolo[2,3-b]pyridin-5-yl)methyl]tetrazol-5-amine?

N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-methyl-N-[(1,2,6-triethylpyrrolo[2,3-b]pyridin-5-yl)methyl]tetrazol-5-amine has a molecular weight of 539.53 g/mol, XLogP of 5.95, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-methyl-N-[(1,2,6-triethylpyrrolo[2,3-b]pyridin-5-yl)methyl]tetrazol-5-amine is sourced from PubChem (CID 173179313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).