N-[3-[1-[1-[[(E)-2-chloro-3-methylpent-1-enyl]amino]ethenyl]imidazo[1,5-a]pyridin-6-yl]-2,4-difluorophenyl]-5-fluoro-2-methoxypyridine-3-sulfinamide

C27H25ClF3N5O2S — CID 164594446

About N-[3-[1-[1-[[(E)-2-chloro-3-methylpent-1-enyl]amino]ethenyl]imidazo[1,5-a]pyridin-6-yl]-2,4-difluorophenyl]-5-fluoro-2-methoxypyridine-3-sulfinamide

N-[3-[1-[1-[[(E)-2-chloro-3-methylpent-1-enyl]amino]ethenyl]imidazo[1,5-a]pyridin-6-yl]-2,4-difluorophenyl]-5-fluoro-2-methoxypyridine-3-sulfinamide (PubChem CID 164594446) has the molecular formula C27H25ClF3N5O2S and a molecular weight of 576.04 g/mol. Its IUPAC name is N-[3-[1-[1-[[(E)-2-chloro-3-methylpent-1-enyl]amino]ethenyl]imidazo[1,5-a]pyridin-6-yl]-2,4-difluorophenyl]-5-fluoro-2-methoxypyridine-3-sulfinamide.

Molecular Properties

• Compound Name: N-[3-[1-[1-[[(E)-2-chloro-3-methylpent-1-enyl]amino]ethenyl]imidazo[1,5-a]pyridin-6-yl]-2,4-difluorophenyl]-5-fluoro-2-methoxypyridine-3-sulfinamide
• PubChem CID: 164594446
• Molecular Formula: C27H25ClF3N5O2S
• Molecular Weight: 576.04 g/mol
• Exact Mass: 575.14
• IUPAC Name: N-[3-[1-[1-[[(E)-2-chloro-3-methylpent-1-enyl]amino]ethenyl]imidazo[1,5-a]pyridin-6-yl]-2,4-difluorophenyl]-5-fluoro-2-methoxypyridine-3-sulfinamide
• SMILES: C=C(N/C=C(/Cl)C(C)CC)c1ncn2cc(-c3c(F)ccc(NS(=O)c4cc(F)cnc4OC)c3F)ccc12
• InChI: InChI=1S/C27H25ClF3N5O2S/c1-5-15(2)19(28)12-32-16(3)26-22-9-6-17(13-36(22)14-34-26)24-20(30)7-8-21(25(24)31)35-39(37)23-10-18(29)11-33-27(23)38-4/h6-15,32,35H,3,5H2,1-2,4H3/b19-12+
• InChIKey: LYQVBZPWRXUMJT-XDHOZWIPSA-N
• XLogP: 6.64
• TPSA: 80.55 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	576.04
LogP ≤ 5	6.64
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[3-[1-[1-[[(E)-2-chloro-3-methylpent-1-enyl]amino]ethenyl]imidazo[1,5-a]pyridin-6-yl]-2,4-difluorophenyl]-5-fluoro-2-methoxypyridine-3-sulfinamide?

The IUPAC name of N-[3-[1-[1-[[(E)-2-chloro-3-methylpent-1-enyl]amino]ethenyl]imidazo[1,5-a]pyridin-6-yl]-2,4-difluorophenyl]-5-fluoro-2-methoxypyridine-3-sulfinamide (CID 164594446) is N-[3-[1-[1-[[(E)-2-chloro-3-methylpent-1-enyl]amino]ethenyl]imidazo[1,5-a]pyridin-6-yl]-2,4-difluorophenyl]-5-fluoro-2-methoxypyridine-3-sulfinamide.

What is the SMILES notation for N-[3-[1-[1-[[(E)-2-chloro-3-methylpent-1-enyl]amino]ethenyl]imidazo[1,5-a]pyridin-6-yl]-2,4-difluorophenyl]-5-fluoro-2-methoxypyridine-3-sulfinamide?

The canonical SMILES for N-[3-[1-[1-[[(E)-2-chloro-3-methylpent-1-enyl]amino]ethenyl]imidazo[1,5-a]pyridin-6-yl]-2,4-difluorophenyl]-5-fluoro-2-methoxypyridine-3-sulfinamide is C=C(N/C=C(/Cl)C(C)CC)c1ncn2cc(-c3c(F)ccc(NS(=O)c4cc(F)cnc4OC)c3F)ccc12.

What is the InChIKey of N-[3-[1-[1-[[(E)-2-chloro-3-methylpent-1-enyl]amino]ethenyl]imidazo[1,5-a]pyridin-6-yl]-2,4-difluorophenyl]-5-fluoro-2-methoxypyridine-3-sulfinamide?

The InChIKey is LYQVBZPWRXUMJT-XDHOZWIPSA-N. The full InChI is InChI=1S/C27H25ClF3N5O2S/c1-5-15(2)19(28)12-32-16(3)26-22-9-6-17(13-36(22)14-34-26)24-20(30)7-8-21(25(24)31)35-39(37)23-10-18(29)11-33-27(23)38-4/h6-15,32,35H,3,5H2,1-2,4H3/b19-12+.

What are the key properties of N-[3-[1-[1-[[(E)-2-chloro-3-methylpent-1-enyl]amino]ethenyl]imidazo[1,5-a]pyridin-6-yl]-2,4-difluorophenyl]-5-fluoro-2-methoxypyridine-3-sulfinamide?

N-[3-[1-[1-[[(E)-2-chloro-3-methylpent-1-enyl]amino]ethenyl]imidazo[1,5-a]pyridin-6-yl]-2,4-difluorophenyl]-5-fluoro-2-methoxypyridine-3-sulfinamide has a molecular weight of 576.04 g/mol, XLogP of 6.64, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[1-[1-[[(E)-2-chloro-3-methylpent-1-enyl]amino]ethenyl]imidazo[1,5-a]pyridin-6-yl]-2,4-difluorophenyl]-5-fluoro-2-methoxypyridine-3-sulfinamide is sourced from PubChem (CID 164594446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).