N-[[2-[1-(2-aminopropyl)cyclopentyl]-5-bromo-3-pyridinyl]methyl]-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-methyltetrazol-5-amine

C25H28BrF6N7 — CID 87593076

About N-[[2-[1-(2-aminopropyl)cyclopentyl]-5-bromo-3-pyridinyl]methyl]-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-methyltetrazol-5-amine

N-[[2-[1-(2-aminopropyl)cyclopentyl]-5-bromo-3-pyridinyl]methyl]-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-methyltetrazol-5-amine (PubChem CID 87593076) has the molecular formula C25H28BrF6N7 and a molecular weight of 620.44 g/mol. Its IUPAC name is N-[[2-[1-(2-aminopropyl)cyclopentyl]-5-bromo-3-pyridinyl]methyl]-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-methyltetrazol-5-amine.

Molecular Properties

• Compound Name: N-[[2-[1-(2-aminopropyl)cyclopentyl]-5-bromo-3-pyridinyl]methyl]-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-methyltetrazol-5-amine
• PubChem CID: 87593076
• Molecular Formula: C25H28BrF6N7
• Molecular Weight: 620.44 g/mol
• Exact Mass: 619.15
• IUPAC Name: N-[[2-[1-(2-aminopropyl)cyclopentyl]-5-bromo-3-pyridinyl]methyl]-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-methyltetrazol-5-amine
• SMILES: CC(N)CC1(c2ncc(Br)cc2CN(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2nnn(C)n2)CCCC1
• InChI: InChI=1S/C25H28BrF6N7/c1-15(33)11-23(5-3-4-6-23)21-17(9-20(26)12-34-21)14-39(22-35-37-38(2)36-22)13-16-7-18(24(27,28)29)10-19(8-16)25(30,31)32/h7-10,12,15H,3-6,11,13-14,33H2,1-2H3
• InChIKey: UPVRSXDBOAAYFS-UHFFFAOYSA-N
• XLogP: 6.16
• TPSA: 85.75 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	620.44
LogP ≤ 5	6.16
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[[2-[1-(2-aminopropyl)cyclopentyl]-5-bromo-3-pyridinyl]methyl]-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-methyltetrazol-5-amine?

The IUPAC name of N-[[2-[1-(2-aminopropyl)cyclopentyl]-5-bromo-3-pyridinyl]methyl]-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-methyltetrazol-5-amine (CID 87593076) is N-[[2-[1-(2-aminopropyl)cyclopentyl]-5-bromo-3-pyridinyl]methyl]-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-methyltetrazol-5-amine.

What is the SMILES notation for N-[[2-[1-(2-aminopropyl)cyclopentyl]-5-bromo-3-pyridinyl]methyl]-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-methyltetrazol-5-amine?

The canonical SMILES for N-[[2-[1-(2-aminopropyl)cyclopentyl]-5-bromo-3-pyridinyl]methyl]-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-methyltetrazol-5-amine is CC(N)CC1(c2ncc(Br)cc2CN(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2nnn(C)n2)CCCC1.

What is the InChIKey of N-[[2-[1-(2-aminopropyl)cyclopentyl]-5-bromo-3-pyridinyl]methyl]-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-methyltetrazol-5-amine?

The InChIKey is UPVRSXDBOAAYFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28BrF6N7/c1-15(33)11-23(5-3-4-6-23)21-17(9-20(26)12-34-21)14-39(22-35-37-38(2)36-22)13-16-7-18(24(27,28)29)10-19(8-16)25(30,31)32/h7-10,12,15H,3-6,11,13-14,33H2,1-2H3.

What are the key properties of N-[[2-[1-(2-aminopropyl)cyclopentyl]-5-bromo-3-pyridinyl]methyl]-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-methyltetrazol-5-amine?

N-[[2-[1-(2-aminopropyl)cyclopentyl]-5-bromo-3-pyridinyl]methyl]-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-methyltetrazol-5-amine has a molecular weight of 620.44 g/mol, XLogP of 6.16, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[2-[1-(2-aminopropyl)cyclopentyl]-5-bromo-3-pyridinyl]methyl]-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-methyltetrazol-5-amine is sourced from PubChem (CID 87593076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).