2-[1-[(1-butylcyclobutyl)-methylamino]ethenyl]-5-[1-(3-fluoro-5-methyl-2H-pyridin-1-yl)propan-2-yl]-N-(2,2,2-trifluoroethyl)-1H-azepin-4-amine

C28H40F4N4 — CID 170082829

IUPAC2-[1-[(1-butylcyclobutyl)-methylamino]ethenyl]-5-[1-(3-fluoro-5-methyl-2H-pyridin-1-yl)propan-2-yl]-N-(2,2,2-trifluoroethyl)-1H-azepin-4-amine
SMILESC=C(C1=CC(NCC(F)(F)F)=C(C(C)CN2C=C(C)C=C(F)C2)C=CN1)N(C)C1(CCCC)CCC1
InChIInChI=1S/C28H40F4N4/c1-6-7-10-27(11-8-12-27)35(5)22(4)25-15-26(34-19-28(30,31)32)24(9-13-33-25)21(3)17-36-16-20(2)14-23(29)18-36/h9,13-16,21,33-34H,4,6-8,10-12,17-19H2,1-3,5H3
InChIKeyRHKAIBDSHFIPLP-UHFFFAOYSA-N
MW508.65 g/mol
LogP6.66
Rot. Bonds11

About 2-[1-[(1-butylcyclobutyl)-methylamino]ethenyl]-5-[1-(3-fluoro-5-methyl-2H-pyridin-1-yl)propan-2-yl]-N-(2,2,2-trifluoroethyl)-1H-azepin-4-amine

2-[1-[(1-butylcyclobutyl)-methylamino]ethenyl]-5-[1-(3-fluoro-5-methyl-2H-pyridin-1-yl)propan-2-yl]-N-(2,2,2-trifluoroethyl)-1H-azepin-4-amine (PubChem CID 170082829) has the molecular formula C28H40F4N4 and a molecular weight of 508.65 g/mol. Its IUPAC name is 2-[1-[(1-butylcyclobutyl)-methylamino]ethenyl]-5-[1-(3-fluoro-5-methyl-2H-pyridin-1-yl)propan-2-yl]-N-(2,2,2-trifluoroethyl)-1H-azepin-4-amine.

Molecular Properties

Compound Name2-[1-[(1-butylcyclobutyl)-methylamino]ethenyl]-5-[1-(3-fluoro-5-methyl-2H-pyridin-1-yl)propan-2-yl]-N-(2,2,2-trifluoroethyl)-1H-azepin-4-amine
PubChem CID170082829
Molecular FormulaC28H40F4N4
Molecular Weight508.65 g/mol
Exact Mass508.32
IUPAC Name2-[1-[(1-butylcyclobutyl)-methylamino]ethenyl]-5-[1-(3-fluoro-5-methyl-2H-pyridin-1-yl)propan-2-yl]-N-(2,2,2-trifluoroethyl)-1H-azepin-4-amine
SMILESC=C(C1=CC(NCC(F)(F)F)=C(C(C)CN2C=C(C)C=C(F)C2)C=CN1)N(C)C1(CCCC)CCC1
InChIInChI=1S/C28H40F4N4/c1-6-7-10-27(11-8-12-27)35(5)22(4)25-15-26(34-19-28(30,31)32)24(9-13-33-25)21(3)17-36-16-20(2)14-23(29)18-36/h9,13-16,21,33-34H,4,6-8,10-12,17-19H2,1-3,5H3
InChIKeyRHKAIBDSHFIPLP-UHFFFAOYSA-N
XLogP6.66
TPSA30.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.65
LogP ≤ 56.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2-[1-[(1-butylcyclobutyl)-methylamino]ethenyl]-5-[1-(3-fluoro-5-methyl-2H-pyridin-1-yl)propan-2-yl]-N-(2,2,2-trifluoroethyl)-1H-azepin-4-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[(1-butylcyclobutyl)-methylamino]ethenyl]-5-[1-(3-fluoro-5-methyl-2H-pyridin-1-yl)propan-2-yl]-N-(2,2,2-trifluoroethyl)-1H-azepin-4-amine?
The IUPAC name of 2-[1-[(1-butylcyclobutyl)-methylamino]ethenyl]-5-[1-(3-fluoro-5-methyl-2H-pyridin-1-yl)propan-2-yl]-N-(2,2,2-trifluoroethyl)-1H-azepin-4-amine (CID 170082829) is 2-[1-[(1-butylcyclobutyl)-methylamino]ethenyl]-5-[1-(3-fluoro-5-methyl-2H-pyridin-1-yl)propan-2-yl]-N-(2,2,2-trifluoroethyl)-1H-azepin-4-amine.
What is the SMILES notation for 2-[1-[(1-butylcyclobutyl)-methylamino]ethenyl]-5-[1-(3-fluoro-5-methyl-2H-pyridin-1-yl)propan-2-yl]-N-(2,2,2-trifluoroethyl)-1H-azepin-4-amine?
The canonical SMILES for 2-[1-[(1-butylcyclobutyl)-methylamino]ethenyl]-5-[1-(3-fluoro-5-methyl-2H-pyridin-1-yl)propan-2-yl]-N-(2,2,2-trifluoroethyl)-1H-azepin-4-amine is C=C(C1=CC(NCC(F)(F)F)=C(C(C)CN2C=C(C)C=C(F)C2)C=CN1)N(C)C1(CCCC)CCC1.
What is the InChIKey of 2-[1-[(1-butylcyclobutyl)-methylamino]ethenyl]-5-[1-(3-fluoro-5-methyl-2H-pyridin-1-yl)propan-2-yl]-N-(2,2,2-trifluoroethyl)-1H-azepin-4-amine?
The InChIKey is RHKAIBDSHFIPLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H40F4N4/c1-6-7-10-27(11-8-12-27)35(5)22(4)25-15-26(34-19-28(30,31)32)24(9-13-33-25)21(3)17-36-16-20(2)14-23(29)18-36/h9,13-16,21,33-34H,4,6-8,10-12,17-19H2,1-3,5H3.
What are the key properties of 2-[1-[(1-butylcyclobutyl)-methylamino]ethenyl]-5-[1-(3-fluoro-5-methyl-2H-pyridin-1-yl)propan-2-yl]-N-(2,2,2-trifluoroethyl)-1H-azepin-4-amine?
2-[1-[(1-butylcyclobutyl)-methylamino]ethenyl]-5-[1-(3-fluoro-5-methyl-2H-pyridin-1-yl)propan-2-yl]-N-(2,2,2-trifluoroethyl)-1H-azepin-4-amine has a molecular weight of 508.65 g/mol, XLogP of 6.66, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(1-butylcyclobutyl)-methylamino]ethenyl]-5-[1-(3-fluoro-5-methyl-2H-pyridin-1-yl)propan-2-yl]-N-(2,2,2-trifluoroethyl)-1H-azepin-4-amine is sourced from PubChem (CID 170082829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).