N-[[2-(3-amino-1-cyclopentylpropyl)-5-(4-methylthiophen-3-yl)-3-pyridinyl]methyl]-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-methyltetrazol-5-amine

C30H33F6N7S — CID 87594355

About N-[[2-(3-amino-1-cyclopentylpropyl)-5-(4-methylthiophen-3-yl)-3-pyridinyl]methyl]-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-methyltetrazol-5-amine

N-[[2-(3-amino-1-cyclopentylpropyl)-5-(4-methylthiophen-3-yl)-3-pyridinyl]methyl]-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-methyltetrazol-5-amine (PubChem CID 87594355) has the molecular formula C30H33F6N7S and a molecular weight of 637.70 g/mol. Its IUPAC name is N-[[2-(3-amino-1-cyclopentylpropyl)-5-(4-methylthiophen-3-yl)-3-pyridinyl]methyl]-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-methyltetrazol-5-amine.

Molecular Properties

• Compound Name: N-[[2-(3-amino-1-cyclopentylpropyl)-5-(4-methylthiophen-3-yl)-3-pyridinyl]methyl]-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-methyltetrazol-5-amine
• PubChem CID: 87594355
• Molecular Formula: C30H33F6N7S
• Molecular Weight: 637.70 g/mol
• Exact Mass: 637.24
• IUPAC Name: N-[[2-(3-amino-1-cyclopentylpropyl)-5-(4-methylthiophen-3-yl)-3-pyridinyl]methyl]-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-methyltetrazol-5-amine
• SMILES: Cc1cscc1-c1cnc(C(CCN)C2CCCC2)c(CN(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2nnn(C)n2)c1
• InChI: InChI=1S/C30H33F6N7S/c1-18-16-44-17-26(18)21-11-22(27(38-13-21)25(7-8-37)20-5-3-4-6-20)15-43(28-39-41-42(2)40-28)14-19-9-23(29(31,32)33)12-24(10-19)30(34,35)36/h9-13,16-17,20,25H,3-8,14-15,37H2,1-2H3
• InChIKey: UMIBQIWPBNVUPM-UHFFFAOYSA-N
• XLogP: 7.51
• TPSA: 85.75 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	637.70
LogP ≤ 5	7.51
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[[2-(3-amino-1-cyclopentylpropyl)-5-(4-methylthiophen-3-yl)-3-pyridinyl]methyl]-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-methyltetrazol-5-amine?

The IUPAC name of N-[[2-(3-amino-1-cyclopentylpropyl)-5-(4-methylthiophen-3-yl)-3-pyridinyl]methyl]-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-methyltetrazol-5-amine (CID 87594355) is N-[[2-(3-amino-1-cyclopentylpropyl)-5-(4-methylthiophen-3-yl)-3-pyridinyl]methyl]-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-methyltetrazol-5-amine.

What is the SMILES notation for N-[[2-(3-amino-1-cyclopentylpropyl)-5-(4-methylthiophen-3-yl)-3-pyridinyl]methyl]-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-methyltetrazol-5-amine?

The canonical SMILES for N-[[2-(3-amino-1-cyclopentylpropyl)-5-(4-methylthiophen-3-yl)-3-pyridinyl]methyl]-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-methyltetrazol-5-amine is Cc1cscc1-c1cnc(C(CCN)C2CCCC2)c(CN(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2nnn(C)n2)c1.

What is the InChIKey of N-[[2-(3-amino-1-cyclopentylpropyl)-5-(4-methylthiophen-3-yl)-3-pyridinyl]methyl]-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-methyltetrazol-5-amine?

The InChIKey is UMIBQIWPBNVUPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33F6N7S/c1-18-16-44-17-26(18)21-11-22(27(38-13-21)25(7-8-37)20-5-3-4-6-20)15-43(28-39-41-42(2)40-28)14-19-9-23(29(31,32)33)12-24(10-19)30(34,35)36/h9-13,16-17,20,25H,3-8,14-15,37H2,1-2H3.

What are the key properties of N-[[2-(3-amino-1-cyclopentylpropyl)-5-(4-methylthiophen-3-yl)-3-pyridinyl]methyl]-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-methyltetrazol-5-amine?

N-[[2-(3-amino-1-cyclopentylpropyl)-5-(4-methylthiophen-3-yl)-3-pyridinyl]methyl]-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-methyltetrazol-5-amine has a molecular weight of 637.70 g/mol, XLogP of 7.51, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[2-(3-amino-1-cyclopentylpropyl)-5-(4-methylthiophen-3-yl)-3-pyridinyl]methyl]-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-methyltetrazol-5-amine is sourced from PubChem (CID 87594355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).