2,4-difluoro-3-[5-fluoro-1-[1-[[(Z)-3-methylpent-1-enyl]amino]ethenyl]imidazo[1,5-a]pyridin-6-yl]-N-[(5-fluoro-3-pyridinyl)sulfanyl]aniline

C26H23F4N5S — CID 164594218

About 2,4-difluoro-3-[5-fluoro-1-[1-[[(Z)-3-methylpent-1-enyl]amino]ethenyl]imidazo[1,5-a]pyridin-6-yl]-N-[(5-fluoro-3-pyridinyl)sulfanyl]aniline

2,4-difluoro-3-[5-fluoro-1-[1-[[(Z)-3-methylpent-1-enyl]amino]ethenyl]imidazo[1,5-a]pyridin-6-yl]-N-[(5-fluoro-3-pyridinyl)sulfanyl]aniline (PubChem CID 164594218) has the molecular formula C26H23F4N5S and a molecular weight of 513.56 g/mol. Its IUPAC name is 2,4-difluoro-3-[5-fluoro-1-[1-[[(Z)-3-methylpent-1-enyl]amino]ethenyl]imidazo[1,5-a]pyridin-6-yl]-N-[(5-fluoro-3-pyridinyl)sulfanyl]aniline.

Molecular Properties

• Compound Name: 2,4-difluoro-3-[5-fluoro-1-[1-[[(Z)-3-methylpent-1-enyl]amino]ethenyl]imidazo[1,5-a]pyridin-6-yl]-N-[(5-fluoro-3-pyridinyl)sulfanyl]aniline
• PubChem CID: 164594218
• Molecular Formula: C26H23F4N5S
• Molecular Weight: 513.56 g/mol
• Exact Mass: 513.16
• IUPAC Name: 2,4-difluoro-3-[5-fluoro-1-[1-[[(Z)-3-methylpent-1-enyl]amino]ethenyl]imidazo[1,5-a]pyridin-6-yl]-N-[(5-fluoro-3-pyridinyl)sulfanyl]aniline
• SMILES: C=C(N/C=C\C(C)CC)c1ncn2c(F)c(-c3c(F)ccc(NSc4cncc(F)c4)c3F)ccc12
• InChI: InChI=1S/C26H23F4N5S/c1-4-15(2)9-10-32-16(3)25-22-8-5-19(26(30)35(22)14-33-25)23-20(28)6-7-21(24(23)29)34-36-18-11-17(27)12-31-13-18/h5-15,32,34H,3-4H2,1-2H3/b10-9-
• InChIKey: ZJKDCPAOXHKEPA-KTKRTIGZSA-N
• XLogP: 7.19
• TPSA: 54.25 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	513.56
LogP ≤ 5	7.19
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2,4-difluoro-3-[5-fluoro-1-[1-[[(Z)-3-methylpent-1-enyl]amino]ethenyl]imidazo[1,5-a]pyridin-6-yl]-N-[(5-fluoro-3-pyridinyl)sulfanyl]aniline?

The IUPAC name of 2,4-difluoro-3-[5-fluoro-1-[1-[[(Z)-3-methylpent-1-enyl]amino]ethenyl]imidazo[1,5-a]pyridin-6-yl]-N-[(5-fluoro-3-pyridinyl)sulfanyl]aniline (CID 164594218) is 2,4-difluoro-3-[5-fluoro-1-[1-[[(Z)-3-methylpent-1-enyl]amino]ethenyl]imidazo[1,5-a]pyridin-6-yl]-N-[(5-fluoro-3-pyridinyl)sulfanyl]aniline.

What is the SMILES notation for 2,4-difluoro-3-[5-fluoro-1-[1-[[(Z)-3-methylpent-1-enyl]amino]ethenyl]imidazo[1,5-a]pyridin-6-yl]-N-[(5-fluoro-3-pyridinyl)sulfanyl]aniline?

The canonical SMILES for 2,4-difluoro-3-[5-fluoro-1-[1-[[(Z)-3-methylpent-1-enyl]amino]ethenyl]imidazo[1,5-a]pyridin-6-yl]-N-[(5-fluoro-3-pyridinyl)sulfanyl]aniline is C=C(N/C=C\C(C)CC)c1ncn2c(F)c(-c3c(F)ccc(NSc4cncc(F)c4)c3F)ccc12.

What is the InChIKey of 2,4-difluoro-3-[5-fluoro-1-[1-[[(Z)-3-methylpent-1-enyl]amino]ethenyl]imidazo[1,5-a]pyridin-6-yl]-N-[(5-fluoro-3-pyridinyl)sulfanyl]aniline?

The InChIKey is ZJKDCPAOXHKEPA-KTKRTIGZSA-N. The full InChI is InChI=1S/C26H23F4N5S/c1-4-15(2)9-10-32-16(3)25-22-8-5-19(26(30)35(22)14-33-25)23-20(28)6-7-21(24(23)29)34-36-18-11-17(27)12-31-13-18/h5-15,32,34H,3-4H2,1-2H3/b10-9-.

What are the key properties of 2,4-difluoro-3-[5-fluoro-1-[1-[[(Z)-3-methylpent-1-enyl]amino]ethenyl]imidazo[1,5-a]pyridin-6-yl]-N-[(5-fluoro-3-pyridinyl)sulfanyl]aniline?

2,4-difluoro-3-[5-fluoro-1-[1-[[(Z)-3-methylpent-1-enyl]amino]ethenyl]imidazo[1,5-a]pyridin-6-yl]-N-[(5-fluoro-3-pyridinyl)sulfanyl]aniline has a molecular weight of 513.56 g/mol, XLogP of 7.19, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2,4-difluoro-3-[5-fluoro-1-[1-[[(Z)-3-methylpent-1-enyl]amino]ethenyl]imidazo[1,5-a]pyridin-6-yl]-N-[(5-fluoro-3-pyridinyl)sulfanyl]aniline is sourced from PubChem (CID 164594218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).