4-[[6-[2-[6-(2,6-difluoro-3-pyridinyl)-2-pyridinyl]propan-2-yl]-2-pyridinyl]imino]-1,1,1-trifluorobut-2-en-2-amine

C22H18F5N5 — CID 140602558

IUPAC4-[[6-[2-[6-(2,6-difluoro-3-pyridinyl)-2-pyridinyl]propan-2-yl]-2-pyridinyl]imino]-1,1,1-trifluorobut-2-en-2-amine
SMILESCC(C)(c1cccc(N=CC=C(N)C(F)(F)F)n1)c1cccc(-c2ccc(F)nc2F)n1
InChIInChI=1S/C22H18F5N5/c1-21(2,16-6-3-5-14(30-16)13-9-10-18(23)32-20(13)24)17-7-4-8-19(31-17)29-12-11-15(28)22(25,26)27/h3-12H,28H2,1-2H3
InChIKeyMIRUJKCASLZGEE-UHFFFAOYSA-N
MW447.41 g/mol
LogP5.25
Rot. Bonds5

About 4-[[6-[2-[6-(2,6-difluoro-3-pyridinyl)-2-pyridinyl]propan-2-yl]-2-pyridinyl]imino]-1,1,1-trifluorobut-2-en-2-amine

4-[[6-[2-[6-(2,6-difluoro-3-pyridinyl)-2-pyridinyl]propan-2-yl]-2-pyridinyl]imino]-1,1,1-trifluorobut-2-en-2-amine (PubChem CID 140602558) has the molecular formula C22H18F5N5 and a molecular weight of 447.41 g/mol. Its IUPAC name is 4-[[6-[2-[6-(2,6-difluoro-3-pyridinyl)-2-pyridinyl]propan-2-yl]-2-pyridinyl]imino]-1,1,1-trifluorobut-2-en-2-amine.

Molecular Properties

Compound Name4-[[6-[2-[6-(2,6-difluoro-3-pyridinyl)-2-pyridinyl]propan-2-yl]-2-pyridinyl]imino]-1,1,1-trifluorobut-2-en-2-amine
PubChem CID140602558
Molecular FormulaC22H18F5N5
Molecular Weight447.41 g/mol
Exact Mass447.15
IUPAC Name4-[[6-[2-[6-(2,6-difluoro-3-pyridinyl)-2-pyridinyl]propan-2-yl]-2-pyridinyl]imino]-1,1,1-trifluorobut-2-en-2-amine
SMILESCC(C)(c1cccc(N=CC=C(N)C(F)(F)F)n1)c1cccc(-c2ccc(F)nc2F)n1
InChIInChI=1S/C22H18F5N5/c1-21(2,16-6-3-5-14(30-16)13-9-10-18(23)32-20(13)24)17-7-4-8-19(31-17)29-12-11-15(28)22(25,26)27/h3-12H,28H2,1-2H3
InChIKeyMIRUJKCASLZGEE-UHFFFAOYSA-N
XLogP5.25
TPSA77.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.41
LogP ≤ 55.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[[6-[2-[6-(2,6-difluoro-3-pyridinyl)-2-pyridinyl]propan-2-yl]-2-pyridinyl]imino]-1,1,1-trifluorobut-2-en-2-amine?
The IUPAC name of 4-[[6-[2-[6-(2,6-difluoro-3-pyridinyl)-2-pyridinyl]propan-2-yl]-2-pyridinyl]imino]-1,1,1-trifluorobut-2-en-2-amine (CID 140602558) is 4-[[6-[2-[6-(2,6-difluoro-3-pyridinyl)-2-pyridinyl]propan-2-yl]-2-pyridinyl]imino]-1,1,1-trifluorobut-2-en-2-amine.
What is the SMILES notation for 4-[[6-[2-[6-(2,6-difluoro-3-pyridinyl)-2-pyridinyl]propan-2-yl]-2-pyridinyl]imino]-1,1,1-trifluorobut-2-en-2-amine?
The canonical SMILES for 4-[[6-[2-[6-(2,6-difluoro-3-pyridinyl)-2-pyridinyl]propan-2-yl]-2-pyridinyl]imino]-1,1,1-trifluorobut-2-en-2-amine is CC(C)(c1cccc(N=CC=C(N)C(F)(F)F)n1)c1cccc(-c2ccc(F)nc2F)n1.
What is the InChIKey of 4-[[6-[2-[6-(2,6-difluoro-3-pyridinyl)-2-pyridinyl]propan-2-yl]-2-pyridinyl]imino]-1,1,1-trifluorobut-2-en-2-amine?
The InChIKey is MIRUJKCASLZGEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18F5N5/c1-21(2,16-6-3-5-14(30-16)13-9-10-18(23)32-20(13)24)17-7-4-8-19(31-17)29-12-11-15(28)22(25,26)27/h3-12H,28H2,1-2H3.
What are the key properties of 4-[[6-[2-[6-(2,6-difluoro-3-pyridinyl)-2-pyridinyl]propan-2-yl]-2-pyridinyl]imino]-1,1,1-trifluorobut-2-en-2-amine?
4-[[6-[2-[6-(2,6-difluoro-3-pyridinyl)-2-pyridinyl]propan-2-yl]-2-pyridinyl]imino]-1,1,1-trifluorobut-2-en-2-amine has a molecular weight of 447.41 g/mol, XLogP of 5.25, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[6-[2-[6-(2,6-difluoro-3-pyridinyl)-2-pyridinyl]propan-2-yl]-2-pyridinyl]imino]-1,1,1-trifluorobut-2-en-2-amine is sourced from PubChem (CID 140602558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).