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

C25H20F4N6O4S — CID 66730982

IUPAC6-[3-cyano-5-fluoro-6-(2-methyl-1,3-dioxolan-2-yl)-1-pyrimidin-2-ylindol-2-yl]-N-[(2S)-1,1,1-trifluoropropan-2-yl]pyridine-3-sulfonamide
SMILESC[C@H](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/t14-/m0/s1
InChIKeyCSWMCQDCWQIKTO-AWEZNQCLSA-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-[(2S)-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-[(2S)-1,1,1-trifluoropropan-2-yl]pyridine-3-sulfonamide (PubChem CID 66730982) 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-[(2S)-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-[(2S)-1,1,1-trifluoropropan-2-yl]pyridine-3-sulfonamide
PubChem CID66730982
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-[(2S)-1,1,1-trifluoropropan-2-yl]pyridine-3-sulfonamide
SMILESC[C@H](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/t14-/m0/s1
InChIKeyCSWMCQDCWQIKTO-AWEZNQCLSA-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-[(2S)-1,1,1-trifluoropropan-2-yl]pyridine-3-sulfonamide with MolForge

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Related Compounds

CID 66731056
CID 66731056
CID 66730677
CID 66730677
CID 66730868
CID 66730868
CID 66731008
CID 66731008
CID 66731134
CID 66731134
CID 66733349
CID 66733349
CID 66735127
CID 66735127
CID 66735176
CID 66735176
CID 66735487
CID 66735487
CID 66731055
CID 66731055
CID 76321749
CID 76321749
CID 66730704
CID 66730704

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-[(2S)-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-[(2S)-1,1,1-trifluoropropan-2-yl]pyridine-3-sulfonamide (CID 66730982) is 6-[3-cyano-5-fluoro-6-(2-methyl-1,3-dioxolan-2-yl)-1-pyrimidin-2-ylindol-2-yl]-N-[(2S)-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-[(2S)-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-[(2S)-1,1,1-trifluoropropan-2-yl]pyridine-3-sulfonamide is C[C@H](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-[(2S)-1,1,1-trifluoropropan-2-yl]pyridine-3-sulfonamide?
The InChIKey is CSWMCQDCWQIKTO-AWEZNQCLSA-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/t14-/m0/s1.
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-[(2S)-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-[(2S)-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-[(2S)-1,1,1-trifluoropropan-2-yl]pyridine-3-sulfonamide is sourced from PubChem (CID 66730982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).