3-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]methyl]-N-(dicyclopropylmethyl)-5,6-dimethylpyridin-2-amine

C26H29F6N7 — CID 57444403

About 3-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]methyl]-N-(dicyclopropylmethyl)-5,6-dimethylpyridin-2-amine

3-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]methyl]-N-(dicyclopropylmethyl)-5,6-dimethylpyridin-2-amine (PubChem CID 57444403) has the molecular formula C26H29F6N7 and a molecular weight of 553.56 g/mol. Its IUPAC name is 3-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]methyl]-N-(dicyclopropylmethyl)-5,6-dimethylpyridin-2-amine.

Molecular Properties

• Compound Name: 3-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]methyl]-N-(dicyclopropylmethyl)-5,6-dimethylpyridin-2-amine
• PubChem CID: 57444403
• Molecular Formula: C26H29F6N7
• Molecular Weight: 553.56 g/mol
• Exact Mass: 553.24
• IUPAC Name: 3-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]methyl]-N-(dicyclopropylmethyl)-5,6-dimethylpyridin-2-amine
• SMILES: Cc1cc(CN(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2nnn(C)n2)c(NC(C2CC2)C2CC2)nc1C
• InChI: InChI=1S/C26H29F6N7/c1-14-8-19(23(33-15(14)2)34-22(17-4-5-17)18-6-7-18)13-39(24-35-37-38(3)36-24)12-16-9-20(25(27,28)29)11-21(10-16)26(30,31)32/h8-11,17-18,22H,4-7,12-13H2,1-3H3,(H,33,34)
• InChIKey: KHUAOAFSCWDPRA-UHFFFAOYSA-N
• XLogP: 6.07
• TPSA: 71.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	553.56
LogP ≤ 5	6.07
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]methyl]-N-(dicyclopropylmethyl)-5,6-dimethylpyridin-2-amine?

The IUPAC name of 3-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]methyl]-N-(dicyclopropylmethyl)-5,6-dimethylpyridin-2-amine (CID 57444403) is 3-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]methyl]-N-(dicyclopropylmethyl)-5,6-dimethylpyridin-2-amine.

What is the SMILES notation for 3-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]methyl]-N-(dicyclopropylmethyl)-5,6-dimethylpyridin-2-amine?

The canonical SMILES for 3-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]methyl]-N-(dicyclopropylmethyl)-5,6-dimethylpyridin-2-amine is Cc1cc(CN(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2nnn(C)n2)c(NC(C2CC2)C2CC2)nc1C.

What is the InChIKey of 3-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]methyl]-N-(dicyclopropylmethyl)-5,6-dimethylpyridin-2-amine?

The InChIKey is KHUAOAFSCWDPRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29F6N7/c1-14-8-19(23(33-15(14)2)34-22(17-4-5-17)18-6-7-18)13-39(24-35-37-38(3)36-24)12-16-9-20(25(27,28)29)11-21(10-16)26(30,31)32/h8-11,17-18,22H,4-7,12-13H2,1-3H3,(H,33,34).

What are the key properties of 3-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]methyl]-N-(dicyclopropylmethyl)-5,6-dimethylpyridin-2-amine?

3-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]methyl]-N-(dicyclopropylmethyl)-5,6-dimethylpyridin-2-amine has a molecular weight of 553.56 g/mol, XLogP of 6.07, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]methyl]-N-(dicyclopropylmethyl)-5,6-dimethylpyridin-2-amine is sourced from PubChem (CID 57444403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).