6-(3-cyano-1-cyclobutyl-5-methoxypyrrolo[2,3-b]pyridin-2-yl)-N-[(2S)-1,1,1-trifluoropropan-2-yl]pyridine-3-sulfonamide

C21H20F3N5O3S — CID 46916979

IUPAC6-(3-cyano-1-cyclobutyl-5-methoxypyrrolo[2,3-b]pyridin-2-yl)-N-[(2S)-1,1,1-trifluoropropan-2-yl]pyridine-3-sulfonamide
SMILESCOc1cnc2c(c1)c(C#N)c(-c1ccc(S(=O)(=O)N[C@@H](C)C(F)(F)F)cn1)n2C1CCC1
InChIInChI=1S/C21H20F3N5O3S/c1-12(21(22,23)24)28-33(30,31)15-6-7-18(26-11-15)19-17(9-25)16-8-14(32-2)10-27-20(16)29(19)13-4-3-5-13/h6-8,10-13,28H,3-5H2,1-2H3/t12-/m0/s1
InChIKeyFLZWQVYOURKGHH-LBPRGKRZSA-N
MW479.48 g/mol
LogP3.93
Rot. Bonds6

About 6-(3-cyano-1-cyclobutyl-5-methoxypyrrolo[2,3-b]pyridin-2-yl)-N-[(2S)-1,1,1-trifluoropropan-2-yl]pyridine-3-sulfonamide

6-(3-cyano-1-cyclobutyl-5-methoxypyrrolo[2,3-b]pyridin-2-yl)-N-[(2S)-1,1,1-trifluoropropan-2-yl]pyridine-3-sulfonamide (PubChem CID 46916979) has the molecular formula C21H20F3N5O3S and a molecular weight of 479.48 g/mol. Its IUPAC name is 6-(3-cyano-1-cyclobutyl-5-methoxypyrrolo[2,3-b]pyridin-2-yl)-N-[(2S)-1,1,1-trifluoropropan-2-yl]pyridine-3-sulfonamide.

Molecular Properties

Compound Name6-(3-cyano-1-cyclobutyl-5-methoxypyrrolo[2,3-b]pyridin-2-yl)-N-[(2S)-1,1,1-trifluoropropan-2-yl]pyridine-3-sulfonamide
PubChem CID46916979
Molecular FormulaC21H20F3N5O3S
Molecular Weight479.48 g/mol
Exact Mass479.12
IUPAC Name6-(3-cyano-1-cyclobutyl-5-methoxypyrrolo[2,3-b]pyridin-2-yl)-N-[(2S)-1,1,1-trifluoropropan-2-yl]pyridine-3-sulfonamide
SMILESCOc1cnc2c(c1)c(C#N)c(-c1ccc(S(=O)(=O)N[C@@H](C)C(F)(F)F)cn1)n2C1CCC1
InChIInChI=1S/C21H20F3N5O3S/c1-12(21(22,23)24)28-33(30,31)15-6-7-18(26-11-15)19-17(9-25)16-8-14(32-2)10-27-20(16)29(19)13-4-3-5-13/h6-8,10-13,28H,3-5H2,1-2H3/t12-/m0/s1
InChIKeyFLZWQVYOURKGHH-LBPRGKRZSA-N
XLogP3.93
TPSA109.90 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.48
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-(3-cyano-1-cyclobutyl-5-methoxypyrrolo[2,3-b]pyridin-2-yl)-N-[(2S)-1,1,1-trifluoropropan-2-yl]pyridine-3-sulfonamide?
The IUPAC name of 6-(3-cyano-1-cyclobutyl-5-methoxypyrrolo[2,3-b]pyridin-2-yl)-N-[(2S)-1,1,1-trifluoropropan-2-yl]pyridine-3-sulfonamide (CID 46916979) is 6-(3-cyano-1-cyclobutyl-5-methoxypyrrolo[2,3-b]pyridin-2-yl)-N-[(2S)-1,1,1-trifluoropropan-2-yl]pyridine-3-sulfonamide.
What is the SMILES notation for 6-(3-cyano-1-cyclobutyl-5-methoxypyrrolo[2,3-b]pyridin-2-yl)-N-[(2S)-1,1,1-trifluoropropan-2-yl]pyridine-3-sulfonamide?
The canonical SMILES for 6-(3-cyano-1-cyclobutyl-5-methoxypyrrolo[2,3-b]pyridin-2-yl)-N-[(2S)-1,1,1-trifluoropropan-2-yl]pyridine-3-sulfonamide is COc1cnc2c(c1)c(C#N)c(-c1ccc(S(=O)(=O)N[C@@H](C)C(F)(F)F)cn1)n2C1CCC1.
What is the InChIKey of 6-(3-cyano-1-cyclobutyl-5-methoxypyrrolo[2,3-b]pyridin-2-yl)-N-[(2S)-1,1,1-trifluoropropan-2-yl]pyridine-3-sulfonamide?
The InChIKey is FLZWQVYOURKGHH-LBPRGKRZSA-N. The full InChI is InChI=1S/C21H20F3N5O3S/c1-12(21(22,23)24)28-33(30,31)15-6-7-18(26-11-15)19-17(9-25)16-8-14(32-2)10-27-20(16)29(19)13-4-3-5-13/h6-8,10-13,28H,3-5H2,1-2H3/t12-/m0/s1.
What are the key properties of 6-(3-cyano-1-cyclobutyl-5-methoxypyrrolo[2,3-b]pyridin-2-yl)-N-[(2S)-1,1,1-trifluoropropan-2-yl]pyridine-3-sulfonamide?
6-(3-cyano-1-cyclobutyl-5-methoxypyrrolo[2,3-b]pyridin-2-yl)-N-[(2S)-1,1,1-trifluoropropan-2-yl]pyridine-3-sulfonamide has a molecular weight of 479.48 g/mol, XLogP of 3.93, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-cyano-1-cyclobutyl-5-methoxypyrrolo[2,3-b]pyridin-2-yl)-N-[(2S)-1,1,1-trifluoropropan-2-yl]pyridine-3-sulfonamide is sourced from PubChem (CID 46916979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).