N-[[6-chloro-3-[[(1R)-1-[5,6-difluoro-2-(5-fluoro-1,3-dihydroisoindol-2-yl)-3-methyl-4-oxoquinazolin-8-yl]ethyl]amino]-2-pyridinyl]sulfonyl]acetamide

C26H22ClF3N6O4S — CID 177116529

About N-[[6-chloro-3-[[(1R)-1-[5,6-difluoro-2-(5-fluoro-1,3-dihydroisoindol-2-yl)-3-methyl-4-oxoquinazolin-8-yl]ethyl]amino]-2-pyridinyl]sulfonyl]acetamide

N-[[6-chloro-3-[[(1R)-1-[5,6-difluoro-2-(5-fluoro-1,3-dihydroisoindol-2-yl)-3-methyl-4-oxoquinazolin-8-yl]ethyl]amino]-2-pyridinyl]sulfonyl]acetamide (PubChem CID 177116529) has the molecular formula C26H22ClF3N6O4S and a molecular weight of 607.01 g/mol. Its IUPAC name is N-[[6-chloro-3-[[(1R)-1-[5,6-difluoro-2-(5-fluoro-1,3-dihydroisoindol-2-yl)-3-methyl-4-oxoquinazolin-8-yl]ethyl]amino]-2-pyridinyl]sulfonyl]acetamide.

Molecular Properties

• Compound Name: N-[[6-chloro-3-[[(1R)-1-[5,6-difluoro-2-(5-fluoro-1,3-dihydroisoindol-2-yl)-3-methyl-4-oxoquinazolin-8-yl]ethyl]amino]-2-pyridinyl]sulfonyl]acetamide
• PubChem CID: 177116529
• Molecular Formula: C26H22ClF3N6O4S
• Molecular Weight: 607.01 g/mol
• Exact Mass: 606.11
• IUPAC Name: N-[[6-chloro-3-[[(1R)-1-[5,6-difluoro-2-(5-fluoro-1,3-dihydroisoindol-2-yl)-3-methyl-4-oxoquinazolin-8-yl]ethyl]amino]-2-pyridinyl]sulfonyl]acetamide
• SMILES: CC(=O)NS(=O)(=O)c1nc(Cl)ccc1N[C@H](C)c1cc(F)c(F)c2c(=O)n(C)c(N3Cc4ccc(F)cc4C3)nc12
• InChI: InChI=1S/C26H22ClF3N6O4S/c1-12(31-19-6-7-20(27)32-24(19)41(39,40)34-13(2)37)17-9-18(29)22(30)21-23(17)33-26(35(3)25(21)38)36-10-14-4-5-16(28)8-15(14)11-36/h4-9,12,31H,10-11H2,1-3H3,(H,34,37)/t12-/m1/s1
• InChIKey: WACITQJKVICVNO-GFCCVEGCSA-N
• XLogP: 3.92
• TPSA: 126.29 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	607.01
LogP ≤ 5	3.92
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[[6-chloro-3-[[(1R)-1-[5,6-difluoro-2-(5-fluoro-1,3-dihydroisoindol-2-yl)-3-methyl-4-oxoquinazolin-8-yl]ethyl]amino]-2-pyridinyl]sulfonyl]acetamide?

The IUPAC name of N-[[6-chloro-3-[[(1R)-1-[5,6-difluoro-2-(5-fluoro-1,3-dihydroisoindol-2-yl)-3-methyl-4-oxoquinazolin-8-yl]ethyl]amino]-2-pyridinyl]sulfonyl]acetamide (CID 177116529) is N-[[6-chloro-3-[[(1R)-1-[5,6-difluoro-2-(5-fluoro-1,3-dihydroisoindol-2-yl)-3-methyl-4-oxoquinazolin-8-yl]ethyl]amino]-2-pyridinyl]sulfonyl]acetamide.

What is the SMILES notation for N-[[6-chloro-3-[[(1R)-1-[5,6-difluoro-2-(5-fluoro-1,3-dihydroisoindol-2-yl)-3-methyl-4-oxoquinazolin-8-yl]ethyl]amino]-2-pyridinyl]sulfonyl]acetamide?

The canonical SMILES for N-[[6-chloro-3-[[(1R)-1-[5,6-difluoro-2-(5-fluoro-1,3-dihydroisoindol-2-yl)-3-methyl-4-oxoquinazolin-8-yl]ethyl]amino]-2-pyridinyl]sulfonyl]acetamide is CC(=O)NS(=O)(=O)c1nc(Cl)ccc1N[C@H](C)c1cc(F)c(F)c2c(=O)n(C)c(N3Cc4ccc(F)cc4C3)nc12.

What is the InChIKey of N-[[6-chloro-3-[[(1R)-1-[5,6-difluoro-2-(5-fluoro-1,3-dihydroisoindol-2-yl)-3-methyl-4-oxoquinazolin-8-yl]ethyl]amino]-2-pyridinyl]sulfonyl]acetamide?

The InChIKey is WACITQJKVICVNO-GFCCVEGCSA-N. The full InChI is InChI=1S/C26H22ClF3N6O4S/c1-12(31-19-6-7-20(27)32-24(19)41(39,40)34-13(2)37)17-9-18(29)22(30)21-23(17)33-26(35(3)25(21)38)36-10-14-4-5-16(28)8-15(14)11-36/h4-9,12,31H,10-11H2,1-3H3,(H,34,37)/t12-/m1/s1.

What are the key properties of N-[[6-chloro-3-[[(1R)-1-[5,6-difluoro-2-(5-fluoro-1,3-dihydroisoindol-2-yl)-3-methyl-4-oxoquinazolin-8-yl]ethyl]amino]-2-pyridinyl]sulfonyl]acetamide?

N-[[6-chloro-3-[[(1R)-1-[5,6-difluoro-2-(5-fluoro-1,3-dihydroisoindol-2-yl)-3-methyl-4-oxoquinazolin-8-yl]ethyl]amino]-2-pyridinyl]sulfonyl]acetamide has a molecular weight of 607.01 g/mol, XLogP of 3.92, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[6-chloro-3-[[(1R)-1-[5,6-difluoro-2-(5-fluoro-1,3-dihydroisoindol-2-yl)-3-methyl-4-oxoquinazolin-8-yl]ethyl]amino]-2-pyridinyl]sulfonyl]acetamide is sourced from PubChem (CID 177116529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).