6-[3-cyano-5-fluoro-6-(2-methyl-1,3-dioxolan-2-yl)-1-pyrimidin-2-ylindol-2-yl]-N-(1,1,1-trifluoropropan-2-yl)pyridine-3-sulfonamide

C25H20F4N6O4S — CID 77181451

IUPAC6-[3-cyano-5-fluoro-6-(2-methyl-1,3-dioxolan-2-yl)-1-pyrimidin-2-ylindol-2-yl]-N-(1,1,1-trifluoropropan-2-yl)pyridine-3-sulfonamide
SMILESCC(NS(=O)(=O)c1ccc(-c2c(C#N)c3cc(F)c(C4(C)OCCO4)cc3n2-c2ncccn2)nc1)C(F)(F)F
InChIInChI=1S/C25H20F4N6O4S/c1-14(25(27,28)29)34-40(36,37)15-4-5-20(33-13-15)22-17(12-30)16-10-19(26)18(24(2)38-8-9-39-24)11-21(16)35(22)23-31-6-3-7-32-23/h3-7,10-11,13-14,34H,8-9H2,1-2H3
InChIKeyCSWMCQDCWQIKTO-UHFFFAOYSA-N
MW576.53 g/mol
LogP3.94
Rot. Bonds6

About 6-[3-cyano-5-fluoro-6-(2-methyl-1,3-dioxolan-2-yl)-1-pyrimidin-2-ylindol-2-yl]-N-(1,1,1-trifluoropropan-2-yl)pyridine-3-sulfonamide

6-[3-cyano-5-fluoro-6-(2-methyl-1,3-dioxolan-2-yl)-1-pyrimidin-2-ylindol-2-yl]-N-(1,1,1-trifluoropropan-2-yl)pyridine-3-sulfonamide (PubChem CID 77181451) has the molecular formula C25H20F4N6O4S and a molecular weight of 576.53 g/mol. Its IUPAC name is 6-[3-cyano-5-fluoro-6-(2-methyl-1,3-dioxolan-2-yl)-1-pyrimidin-2-ylindol-2-yl]-N-(1,1,1-trifluoropropan-2-yl)pyridine-3-sulfonamide.

Molecular Properties

Compound Name6-[3-cyano-5-fluoro-6-(2-methyl-1,3-dioxolan-2-yl)-1-pyrimidin-2-ylindol-2-yl]-N-(1,1,1-trifluoropropan-2-yl)pyridine-3-sulfonamide
PubChem CID77181451
Molecular FormulaC25H20F4N6O4S
Molecular Weight576.53 g/mol
Exact Mass576.12
IUPAC Name6-[3-cyano-5-fluoro-6-(2-methyl-1,3-dioxolan-2-yl)-1-pyrimidin-2-ylindol-2-yl]-N-(1,1,1-trifluoropropan-2-yl)pyridine-3-sulfonamide
SMILESCC(NS(=O)(=O)c1ccc(-c2c(C#N)c3cc(F)c(C4(C)OCCO4)cc3n2-c2ncccn2)nc1)C(F)(F)F
InChIInChI=1S/C25H20F4N6O4S/c1-14(25(27,28)29)34-40(36,37)15-4-5-20(33-13-15)22-17(12-30)16-10-19(26)18(24(2)38-8-9-39-24)11-21(16)35(22)23-31-6-3-7-32-23/h3-7,10-11,13-14,34H,8-9H2,1-2H3
InChIKeyCSWMCQDCWQIKTO-UHFFFAOYSA-N
XLogP3.94
TPSA132.02 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500576.53
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 6-[3-cyano-5-fluoro-6-(2-methyl-1,3-dioxolan-2-yl)-1-pyrimidin-2-ylindol-2-yl]-N-(1,1,1-trifluoropropan-2-yl)pyridine-3-sulfonamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[3-cyano-5-fluoro-6-(2-methyl-1,3-dioxolan-2-yl)-1-pyrimidin-2-ylindol-2-yl]-N-(1,1,1-trifluoropropan-2-yl)pyridine-3-sulfonamide?
The IUPAC name of 6-[3-cyano-5-fluoro-6-(2-methyl-1,3-dioxolan-2-yl)-1-pyrimidin-2-ylindol-2-yl]-N-(1,1,1-trifluoropropan-2-yl)pyridine-3-sulfonamide (CID 77181451) is 6-[3-cyano-5-fluoro-6-(2-methyl-1,3-dioxolan-2-yl)-1-pyrimidin-2-ylindol-2-yl]-N-(1,1,1-trifluoropropan-2-yl)pyridine-3-sulfonamide.
What is the SMILES notation for 6-[3-cyano-5-fluoro-6-(2-methyl-1,3-dioxolan-2-yl)-1-pyrimidin-2-ylindol-2-yl]-N-(1,1,1-trifluoropropan-2-yl)pyridine-3-sulfonamide?
The canonical SMILES for 6-[3-cyano-5-fluoro-6-(2-methyl-1,3-dioxolan-2-yl)-1-pyrimidin-2-ylindol-2-yl]-N-(1,1,1-trifluoropropan-2-yl)pyridine-3-sulfonamide is CC(NS(=O)(=O)c1ccc(-c2c(C#N)c3cc(F)c(C4(C)OCCO4)cc3n2-c2ncccn2)nc1)C(F)(F)F.
What is the InChIKey of 6-[3-cyano-5-fluoro-6-(2-methyl-1,3-dioxolan-2-yl)-1-pyrimidin-2-ylindol-2-yl]-N-(1,1,1-trifluoropropan-2-yl)pyridine-3-sulfonamide?
The InChIKey is CSWMCQDCWQIKTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20F4N6O4S/c1-14(25(27,28)29)34-40(36,37)15-4-5-20(33-13-15)22-17(12-30)16-10-19(26)18(24(2)38-8-9-39-24)11-21(16)35(22)23-31-6-3-7-32-23/h3-7,10-11,13-14,34H,8-9H2,1-2H3.
What are the key properties of 6-[3-cyano-5-fluoro-6-(2-methyl-1,3-dioxolan-2-yl)-1-pyrimidin-2-ylindol-2-yl]-N-(1,1,1-trifluoropropan-2-yl)pyridine-3-sulfonamide?
6-[3-cyano-5-fluoro-6-(2-methyl-1,3-dioxolan-2-yl)-1-pyrimidin-2-ylindol-2-yl]-N-(1,1,1-trifluoropropan-2-yl)pyridine-3-sulfonamide has a molecular weight of 576.53 g/mol, XLogP of 3.94, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-cyano-5-fluoro-6-(2-methyl-1,3-dioxolan-2-yl)-1-pyrimidin-2-ylindol-2-yl]-N-(1,1,1-trifluoropropan-2-yl)pyridine-3-sulfonamide is sourced from PubChem (CID 77181451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).