(1S)-1-[3-bromo-5-(3-methylbut-1-ynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethanamine

C18H17BrF2N2 — CID 151118445

IUPAC(1S)-1-[3-bromo-5-(3-methylbut-1-ynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethanamine
SMILESCC(C)C#Cc1cnc([C@@H](N)Cc2cc(F)cc(F)c2)c(Br)c1
InChIInChI=1S/C18H17BrF2N2/c1-11(2)3-4-12-7-16(19)18(23-10-12)17(22)8-13-5-14(20)9-15(21)6-13/h5-7,9-11,17H,8,22H2,1-2H3/t17-/m0/s1
InChIKeyMRRBRTMVCGNKFH-KRWDZBQOSA-N
MW379.25 g/mol
LogP4.37
Rot. Bonds3

About (1S)-1-[3-bromo-5-(3-methylbut-1-ynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethanamine

(1S)-1-[3-bromo-5-(3-methylbut-1-ynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethanamine (PubChem CID 151118445) has the molecular formula C18H17BrF2N2 and a molecular weight of 379.25 g/mol. Its IUPAC name is (1S)-1-[3-bromo-5-(3-methylbut-1-ynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethanamine.

Molecular Properties

Compound Name(1S)-1-[3-bromo-5-(3-methylbut-1-ynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethanamine
PubChem CID151118445
Molecular FormulaC18H17BrF2N2
Molecular Weight379.25 g/mol
Exact Mass378.05
IUPAC Name(1S)-1-[3-bromo-5-(3-methylbut-1-ynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethanamine
SMILESCC(C)C#Cc1cnc([C@@H](N)Cc2cc(F)cc(F)c2)c(Br)c1
InChIInChI=1S/C18H17BrF2N2/c1-11(2)3-4-12-7-16(19)18(23-10-12)17(22)8-13-5-14(20)9-15(21)6-13/h5-7,9-11,17H,8,22H2,1-2H3/t17-/m0/s1
InChIKeyMRRBRTMVCGNKFH-KRWDZBQOSA-N
XLogP4.37
TPSA38.91 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.25
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1S)-1-[3-bromo-5-(3-methylbut-1-ynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethanamine?
The IUPAC name of (1S)-1-[3-bromo-5-(3-methylbut-1-ynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethanamine (CID 151118445) is (1S)-1-[3-bromo-5-(3-methylbut-1-ynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethanamine.
What is the SMILES notation for (1S)-1-[3-bromo-5-(3-methylbut-1-ynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethanamine?
The canonical SMILES for (1S)-1-[3-bromo-5-(3-methylbut-1-ynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethanamine is CC(C)C#Cc1cnc([C@@H](N)Cc2cc(F)cc(F)c2)c(Br)c1.
What is the InChIKey of (1S)-1-[3-bromo-5-(3-methylbut-1-ynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethanamine?
The InChIKey is MRRBRTMVCGNKFH-KRWDZBQOSA-N. The full InChI is InChI=1S/C18H17BrF2N2/c1-11(2)3-4-12-7-16(19)18(23-10-12)17(22)8-13-5-14(20)9-15(21)6-13/h5-7,9-11,17H,8,22H2,1-2H3/t17-/m0/s1.
What are the key properties of (1S)-1-[3-bromo-5-(3-methylbut-1-ynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethanamine?
(1S)-1-[3-bromo-5-(3-methylbut-1-ynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethanamine has a molecular weight of 379.25 g/mol, XLogP of 4.37, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-[3-bromo-5-(3-methylbut-1-ynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethanamine is sourced from PubChem (CID 151118445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).