[2-amino-3-(2,6-difluorobenzenecarbothioyl)imidazo[1,2-a]pyridin-6-yl]-(2,6-difluorophenyl)methanone

C21H11F4N3OS — CID 5330620

IUPAC[2-amino-3-(2,6-difluorobenzenecarbothioyl)imidazo[1,2-a]pyridin-6-yl]-(2,6-difluorophenyl)methanone
SMILESNc1nc2ccc(C(=O)c3c(F)cccc3F)cn2c1C(=S)c1c(F)cccc1F
InChIInChI=1S/C21H11F4N3OS/c22-11-3-1-4-12(23)16(11)19(29)10-7-8-15-27-21(26)18(28(15)9-10)20(30)17-13(24)5-2-6-14(17)25/h1-9H,26H2
InChIKeyHARCNHPDYDKMHE-UHFFFAOYSA-N
MW429.40 g/mol
LogP4.47
Rot. Bonds4

About [2-amino-3-(2,6-difluorobenzenecarbothioyl)imidazo[1,2-a]pyridin-6-yl]-(2,6-difluorophenyl)methanone

[2-amino-3-(2,6-difluorobenzenecarbothioyl)imidazo[1,2-a]pyridin-6-yl]-(2,6-difluorophenyl)methanone (PubChem CID 5330620) has the molecular formula C21H11F4N3OS and a molecular weight of 429.40 g/mol. Its IUPAC name is [2-amino-3-(2,6-difluorobenzenecarbothioyl)imidazo[1,2-a]pyridin-6-yl]-(2,6-difluorophenyl)methanone.

Molecular Properties

Compound Name[2-amino-3-(2,6-difluorobenzenecarbothioyl)imidazo[1,2-a]pyridin-6-yl]-(2,6-difluorophenyl)methanone
PubChem CID5330620
Molecular FormulaC21H11F4N3OS
Molecular Weight429.40 g/mol
Exact Mass429.06
IUPAC Name[2-amino-3-(2,6-difluorobenzenecarbothioyl)imidazo[1,2-a]pyridin-6-yl]-(2,6-difluorophenyl)methanone
SMILESNc1nc2ccc(C(=O)c3c(F)cccc3F)cn2c1C(=S)c1c(F)cccc1F
InChIInChI=1S/C21H11F4N3OS/c22-11-3-1-4-12(23)16(11)19(29)10-7-8-15-27-21(26)18(28(15)9-10)20(30)17-13(24)5-2-6-14(17)25/h1-9H,26H2
InChIKeyHARCNHPDYDKMHE-UHFFFAOYSA-N
XLogP4.47
TPSA60.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.40
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-amino-3-(2,6-difluorobenzenecarbothioyl)imidazo[1,2-a]pyridin-6-yl]-(2,6-difluorophenyl)methanone?
The IUPAC name of [2-amino-3-(2,6-difluorobenzenecarbothioyl)imidazo[1,2-a]pyridin-6-yl]-(2,6-difluorophenyl)methanone (CID 5330620) is [2-amino-3-(2,6-difluorobenzenecarbothioyl)imidazo[1,2-a]pyridin-6-yl]-(2,6-difluorophenyl)methanone.
What is the SMILES notation for [2-amino-3-(2,6-difluorobenzenecarbothioyl)imidazo[1,2-a]pyridin-6-yl]-(2,6-difluorophenyl)methanone?
The canonical SMILES for [2-amino-3-(2,6-difluorobenzenecarbothioyl)imidazo[1,2-a]pyridin-6-yl]-(2,6-difluorophenyl)methanone is Nc1nc2ccc(C(=O)c3c(F)cccc3F)cn2c1C(=S)c1c(F)cccc1F.
What is the InChIKey of [2-amino-3-(2,6-difluorobenzenecarbothioyl)imidazo[1,2-a]pyridin-6-yl]-(2,6-difluorophenyl)methanone?
The InChIKey is HARCNHPDYDKMHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H11F4N3OS/c22-11-3-1-4-12(23)16(11)19(29)10-7-8-15-27-21(26)18(28(15)9-10)20(30)17-13(24)5-2-6-14(17)25/h1-9H,26H2.
What are the key properties of [2-amino-3-(2,6-difluorobenzenecarbothioyl)imidazo[1,2-a]pyridin-6-yl]-(2,6-difluorophenyl)methanone?
[2-amino-3-(2,6-difluorobenzenecarbothioyl)imidazo[1,2-a]pyridin-6-yl]-(2,6-difluorophenyl)methanone has a molecular weight of 429.40 g/mol, XLogP of 4.47, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-amino-3-(2,6-difluorobenzenecarbothioyl)imidazo[1,2-a]pyridin-6-yl]-(2,6-difluorophenyl)methanone is sourced from PubChem (CID 5330620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).