7-fluoro-2-[4-(3-fluoro-4-pyridinyl)phenyl]-1-oxo-3,4,4a,5-tetrahydropyrimido[1,6-a]indole-8-sulfonamide

C22H18F2N4O3S — CID 178152009

IUPAC7-fluoro-2-[4-(3-fluoro-4-pyridinyl)phenyl]-1-oxo-3,4,4a,5-tetrahydropyrimido[1,6-a]indole-8-sulfonamide
SMILESNS(=O)(=O)c1cc2c(cc1F)CC1CCN(c3ccc(-c4ccncc4F)cc3)C(=O)N21
InChIInChI=1S/C22H18F2N4O3S/c23-18-10-14-9-16-6-8-27(22(29)28(16)20(14)11-21(18)32(25,30)31)15-3-1-13(2-4-15)17-5-7-26-12-19(17)24/h1-5,7,10-12,16H,6,8-9H2,(H2,25,30,31)
InChIKeyQIXWSNYDAIBIIQ-UHFFFAOYSA-N
MW456.47 g/mol
LogP3.44
Rot. Bonds3

About 7-fluoro-2-[4-(3-fluoro-4-pyridinyl)phenyl]-1-oxo-3,4,4a,5-tetrahydropyrimido[1,6-a]indole-8-sulfonamide

7-fluoro-2-[4-(3-fluoro-4-pyridinyl)phenyl]-1-oxo-3,4,4a,5-tetrahydropyrimido[1,6-a]indole-8-sulfonamide (PubChem CID 178152009) has the molecular formula C22H18F2N4O3S and a molecular weight of 456.47 g/mol. Its IUPAC name is 7-fluoro-2-[4-(3-fluoro-4-pyridinyl)phenyl]-1-oxo-3,4,4a,5-tetrahydropyrimido[1,6-a]indole-8-sulfonamide.

Molecular Properties

Compound Name7-fluoro-2-[4-(3-fluoro-4-pyridinyl)phenyl]-1-oxo-3,4,4a,5-tetrahydropyrimido[1,6-a]indole-8-sulfonamide
PubChem CID178152009
Molecular FormulaC22H18F2N4O3S
Molecular Weight456.47 g/mol
Exact Mass456.11
IUPAC Name7-fluoro-2-[4-(3-fluoro-4-pyridinyl)phenyl]-1-oxo-3,4,4a,5-tetrahydropyrimido[1,6-a]indole-8-sulfonamide
SMILESNS(=O)(=O)c1cc2c(cc1F)CC1CCN(c3ccc(-c4ccncc4F)cc3)C(=O)N21
InChIInChI=1S/C22H18F2N4O3S/c23-18-10-14-9-16-6-8-27(22(29)28(16)20(14)11-21(18)32(25,30)31)15-3-1-13(2-4-15)17-5-7-26-12-19(17)24/h1-5,7,10-12,16H,6,8-9H2,(H2,25,30,31)
InChIKeyQIXWSNYDAIBIIQ-UHFFFAOYSA-N
XLogP3.44
TPSA96.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.47
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 7-fluoro-2-[4-(3-fluoro-4-pyridinyl)phenyl]-1-oxo-3,4,4a,5-tetrahydropyrimido[1,6-a]indole-8-sulfonamide?
The IUPAC name of 7-fluoro-2-[4-(3-fluoro-4-pyridinyl)phenyl]-1-oxo-3,4,4a,5-tetrahydropyrimido[1,6-a]indole-8-sulfonamide (CID 178152009) is 7-fluoro-2-[4-(3-fluoro-4-pyridinyl)phenyl]-1-oxo-3,4,4a,5-tetrahydropyrimido[1,6-a]indole-8-sulfonamide.
What is the SMILES notation for 7-fluoro-2-[4-(3-fluoro-4-pyridinyl)phenyl]-1-oxo-3,4,4a,5-tetrahydropyrimido[1,6-a]indole-8-sulfonamide?
The canonical SMILES for 7-fluoro-2-[4-(3-fluoro-4-pyridinyl)phenyl]-1-oxo-3,4,4a,5-tetrahydropyrimido[1,6-a]indole-8-sulfonamide is NS(=O)(=O)c1cc2c(cc1F)CC1CCN(c3ccc(-c4ccncc4F)cc3)C(=O)N21.
What is the InChIKey of 7-fluoro-2-[4-(3-fluoro-4-pyridinyl)phenyl]-1-oxo-3,4,4a,5-tetrahydropyrimido[1,6-a]indole-8-sulfonamide?
The InChIKey is QIXWSNYDAIBIIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18F2N4O3S/c23-18-10-14-9-16-6-8-27(22(29)28(16)20(14)11-21(18)32(25,30)31)15-3-1-13(2-4-15)17-5-7-26-12-19(17)24/h1-5,7,10-12,16H,6,8-9H2,(H2,25,30,31).
What are the key properties of 7-fluoro-2-[4-(3-fluoro-4-pyridinyl)phenyl]-1-oxo-3,4,4a,5-tetrahydropyrimido[1,6-a]indole-8-sulfonamide?
7-fluoro-2-[4-(3-fluoro-4-pyridinyl)phenyl]-1-oxo-3,4,4a,5-tetrahydropyrimido[1,6-a]indole-8-sulfonamide has a molecular weight of 456.47 g/mol, XLogP of 3.44, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-fluoro-2-[4-(3-fluoro-4-pyridinyl)phenyl]-1-oxo-3,4,4a,5-tetrahydropyrimido[1,6-a]indole-8-sulfonamide is sourced from PubChem (CID 178152009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).