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

C22H22F3N5O3S — CID 66735153

IUPAC6-(3-cyano-1-cyclobutyl-5-ethoxypyrrolo[2,3-b]pyridin-2-yl)-N-[(2S)-1,1,1-trifluoropropan-2-yl]pyridine-3-sulfonamide
SMILESCCOc1cnc2c(c1)c(C#N)c(-c1ccc(S(=O)(=O)N[C@@H](C)C(F)(F)F)cn1)n2C1CCC1
InChIInChI=1S/C22H22F3N5O3S/c1-3-33-15-9-17-18(10-26)20(30(14-5-4-6-14)21(17)28-11-15)19-8-7-16(12-27-19)34(31,32)29-13(2)22(23,24)25/h7-9,11-14,29H,3-6H2,1-2H3/t13-/m0/s1
InChIKeyHOIZXROHJHUMPD-ZDUSSCGKSA-N
MW493.51 g/mol
LogP4.32
Rot. Bonds7

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

6-(3-cyano-1-cyclobutyl-5-ethoxypyrrolo[2,3-b]pyridin-2-yl)-N-[(2S)-1,1,1-trifluoropropan-2-yl]pyridine-3-sulfonamide (PubChem CID 66735153) has the molecular formula C22H22F3N5O3S and a molecular weight of 493.51 g/mol. Its IUPAC name is 6-(3-cyano-1-cyclobutyl-5-ethoxypyrrolo[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-ethoxypyrrolo[2,3-b]pyridin-2-yl)-N-[(2S)-1,1,1-trifluoropropan-2-yl]pyridine-3-sulfonamide
PubChem CID66735153
Molecular FormulaC22H22F3N5O3S
Molecular Weight493.51 g/mol
Exact Mass493.14
IUPAC Name6-(3-cyano-1-cyclobutyl-5-ethoxypyrrolo[2,3-b]pyridin-2-yl)-N-[(2S)-1,1,1-trifluoropropan-2-yl]pyridine-3-sulfonamide
SMILESCCOc1cnc2c(c1)c(C#N)c(-c1ccc(S(=O)(=O)N[C@@H](C)C(F)(F)F)cn1)n2C1CCC1
InChIInChI=1S/C22H22F3N5O3S/c1-3-33-15-9-17-18(10-26)20(30(14-5-4-6-14)21(17)28-11-15)19-8-7-16(12-27-19)34(31,32)29-13(2)22(23,24)25/h7-9,11-14,29H,3-6H2,1-2H3/t13-/m0/s1
InChIKeyHOIZXROHJHUMPD-ZDUSSCGKSA-N
XLogP4.32
TPSA109.90 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.51
LogP ≤ 54.32
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-ethoxypyrrolo[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-ethoxypyrrolo[2,3-b]pyridin-2-yl)-N-[(2S)-1,1,1-trifluoropropan-2-yl]pyridine-3-sulfonamide (CID 66735153) is 6-(3-cyano-1-cyclobutyl-5-ethoxypyrrolo[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-ethoxypyrrolo[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-ethoxypyrrolo[2,3-b]pyridin-2-yl)-N-[(2S)-1,1,1-trifluoropropan-2-yl]pyridine-3-sulfonamide is CCOc1cnc2c(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-ethoxypyrrolo[2,3-b]pyridin-2-yl)-N-[(2S)-1,1,1-trifluoropropan-2-yl]pyridine-3-sulfonamide?
The InChIKey is HOIZXROHJHUMPD-ZDUSSCGKSA-N. The full InChI is InChI=1S/C22H22F3N5O3S/c1-3-33-15-9-17-18(10-26)20(30(14-5-4-6-14)21(17)28-11-15)19-8-7-16(12-27-19)34(31,32)29-13(2)22(23,24)25/h7-9,11-14,29H,3-6H2,1-2H3/t13-/m0/s1.
What are the key properties of 6-(3-cyano-1-cyclobutyl-5-ethoxypyrrolo[2,3-b]pyridin-2-yl)-N-[(2S)-1,1,1-trifluoropropan-2-yl]pyridine-3-sulfonamide?
6-(3-cyano-1-cyclobutyl-5-ethoxypyrrolo[2,3-b]pyridin-2-yl)-N-[(2S)-1,1,1-trifluoropropan-2-yl]pyridine-3-sulfonamide has a molecular weight of 493.51 g/mol, XLogP of 4.32, 7 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-ethoxypyrrolo[2,3-b]pyridin-2-yl)-N-[(2S)-1,1,1-trifluoropropan-2-yl]pyridine-3-sulfonamide is sourced from PubChem (CID 66735153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).