6-[3-cyano-5-fluoro-1-(5-fluoropyrimidin-2-yl)-6-methylindol-2-yl]-N-[(2S)-1,1,1-trifluoropropan-2-yl]pyridine-3-sulfonamide

C22H15F5N6O2S — CID 66735127

IUPAC6-[3-cyano-5-fluoro-1-(5-fluoropyrimidin-2-yl)-6-methylindol-2-yl]-N-[(2S)-1,1,1-trifluoropropan-2-yl]pyridine-3-sulfonamide
SMILESCc1cc2c(cc1F)c(C#N)c(-c1ccc(S(=O)(=O)N[C@@H](C)C(F)(F)F)cn1)n2-c1ncc(F)cn1
InChIInChI=1S/C22H15F5N6O2S/c1-11-5-19-15(6-17(11)24)16(7-28)20(33(19)21-30-8-13(23)9-31-21)18-4-3-14(10-29-18)36(34,35)32-12(2)22(25,26)27/h3-6,8-10,12,32H,1-2H3/t12-/m0/s1
InChIKeyVCYDWWJWQPVMIA-LBPRGKRZSA-N
MW522.46 g/mol
LogP4.17
Rot. Bonds5

About 6-[3-cyano-5-fluoro-1-(5-fluoropyrimidin-2-yl)-6-methylindol-2-yl]-N-[(2S)-1,1,1-trifluoropropan-2-yl]pyridine-3-sulfonamide

6-[3-cyano-5-fluoro-1-(5-fluoropyrimidin-2-yl)-6-methylindol-2-yl]-N-[(2S)-1,1,1-trifluoropropan-2-yl]pyridine-3-sulfonamide (PubChem CID 66735127) has the molecular formula C22H15F5N6O2S and a molecular weight of 522.46 g/mol. Its IUPAC name is 6-[3-cyano-5-fluoro-1-(5-fluoropyrimidin-2-yl)-6-methylindol-2-yl]-N-[(2S)-1,1,1-trifluoropropan-2-yl]pyridine-3-sulfonamide.

Molecular Properties

Compound Name6-[3-cyano-5-fluoro-1-(5-fluoropyrimidin-2-yl)-6-methylindol-2-yl]-N-[(2S)-1,1,1-trifluoropropan-2-yl]pyridine-3-sulfonamide
PubChem CID66735127
Molecular FormulaC22H15F5N6O2S
Molecular Weight522.46 g/mol
Exact Mass522.09
IUPAC Name6-[3-cyano-5-fluoro-1-(5-fluoropyrimidin-2-yl)-6-methylindol-2-yl]-N-[(2S)-1,1,1-trifluoropropan-2-yl]pyridine-3-sulfonamide
SMILESCc1cc2c(cc1F)c(C#N)c(-c1ccc(S(=O)(=O)N[C@@H](C)C(F)(F)F)cn1)n2-c1ncc(F)cn1
InChIInChI=1S/C22H15F5N6O2S/c1-11-5-19-15(6-17(11)24)16(7-28)20(33(19)21-30-8-13(23)9-31-21)18-4-3-14(10-29-18)36(34,35)32-12(2)22(25,26)27/h3-6,8-10,12,32H,1-2H3/t12-/m0/s1
InChIKeyVCYDWWJWQPVMIA-LBPRGKRZSA-N
XLogP4.17
TPSA113.56 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.46
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-[3-cyano-5-fluoro-1-(5-fluoropyrimidin-2-yl)-6-methylindol-2-yl]-N-[(2S)-1,1,1-trifluoropropan-2-yl]pyridine-3-sulfonamide?
The IUPAC name of 6-[3-cyano-5-fluoro-1-(5-fluoropyrimidin-2-yl)-6-methylindol-2-yl]-N-[(2S)-1,1,1-trifluoropropan-2-yl]pyridine-3-sulfonamide (CID 66735127) is 6-[3-cyano-5-fluoro-1-(5-fluoropyrimidin-2-yl)-6-methylindol-2-yl]-N-[(2S)-1,1,1-trifluoropropan-2-yl]pyridine-3-sulfonamide.
What is the SMILES notation for 6-[3-cyano-5-fluoro-1-(5-fluoropyrimidin-2-yl)-6-methylindol-2-yl]-N-[(2S)-1,1,1-trifluoropropan-2-yl]pyridine-3-sulfonamide?
The canonical SMILES for 6-[3-cyano-5-fluoro-1-(5-fluoropyrimidin-2-yl)-6-methylindol-2-yl]-N-[(2S)-1,1,1-trifluoropropan-2-yl]pyridine-3-sulfonamide is Cc1cc2c(cc1F)c(C#N)c(-c1ccc(S(=O)(=O)N[C@@H](C)C(F)(F)F)cn1)n2-c1ncc(F)cn1.
What is the InChIKey of 6-[3-cyano-5-fluoro-1-(5-fluoropyrimidin-2-yl)-6-methylindol-2-yl]-N-[(2S)-1,1,1-trifluoropropan-2-yl]pyridine-3-sulfonamide?
The InChIKey is VCYDWWJWQPVMIA-LBPRGKRZSA-N. The full InChI is InChI=1S/C22H15F5N6O2S/c1-11-5-19-15(6-17(11)24)16(7-28)20(33(19)21-30-8-13(23)9-31-21)18-4-3-14(10-29-18)36(34,35)32-12(2)22(25,26)27/h3-6,8-10,12,32H,1-2H3/t12-/m0/s1.
What are the key properties of 6-[3-cyano-5-fluoro-1-(5-fluoropyrimidin-2-yl)-6-methylindol-2-yl]-N-[(2S)-1,1,1-trifluoropropan-2-yl]pyridine-3-sulfonamide?
6-[3-cyano-5-fluoro-1-(5-fluoropyrimidin-2-yl)-6-methylindol-2-yl]-N-[(2S)-1,1,1-trifluoropropan-2-yl]pyridine-3-sulfonamide has a molecular weight of 522.46 g/mol, XLogP of 4.17, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-cyano-5-fluoro-1-(5-fluoropyrimidin-2-yl)-6-methylindol-2-yl]-N-[(2S)-1,1,1-trifluoropropan-2-yl]pyridine-3-sulfonamide is sourced from PubChem (CID 66735127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).