N-[6-[4-[(5-cyano-6-cyclopropyloxy-3-pyridinyl)-(2,2,2-trifluoroethyl)amino]phenyl]quinoxalin-2-yl]methanesulfonamide

C26H21F3N6O3S — CID 169252286

IUPACN-[6-[4-[(5-cyano-6-cyclopropyloxy-3-pyridinyl)-(2,2,2-trifluoroethyl)amino]phenyl]quinoxalin-2-yl]methanesulfonamide
SMILESCS(=O)(=O)Nc1cnc2cc(-c3ccc(N(CC(F)(F)F)c4cnc(OC5CC5)c(C#N)c4)cc3)ccc2n1
InChIInChI=1S/C26H21F3N6O3S/c1-39(36,37)34-24-14-31-23-11-17(4-9-22(23)33-24)16-2-5-19(6-3-16)35(15-26(27,28)29)20-10-18(12-30)25(32-13-20)38-21-7-8-21/h2-6,9-11,13-14,21H,7-8,15H2,1H3,(H,33,34)
InChIKeyGBZNQGLBLKGVNW-UHFFFAOYSA-N
MW554.55 g/mol
LogP5.18
Rot. Bonds8

About N-[6-[4-[(5-cyano-6-cyclopropyloxy-3-pyridinyl)-(2,2,2-trifluoroethyl)amino]phenyl]quinoxalin-2-yl]methanesulfonamide

N-[6-[4-[(5-cyano-6-cyclopropyloxy-3-pyridinyl)-(2,2,2-trifluoroethyl)amino]phenyl]quinoxalin-2-yl]methanesulfonamide (PubChem CID 169252286) has the molecular formula C26H21F3N6O3S and a molecular weight of 554.55 g/mol. Its IUPAC name is N-[6-[4-[(5-cyano-6-cyclopropyloxy-3-pyridinyl)-(2,2,2-trifluoroethyl)amino]phenyl]quinoxalin-2-yl]methanesulfonamide.

Molecular Properties

Compound NameN-[6-[4-[(5-cyano-6-cyclopropyloxy-3-pyridinyl)-(2,2,2-trifluoroethyl)amino]phenyl]quinoxalin-2-yl]methanesulfonamide
PubChem CID169252286
Molecular FormulaC26H21F3N6O3S
Molecular Weight554.55 g/mol
Exact Mass554.13
IUPAC NameN-[6-[4-[(5-cyano-6-cyclopropyloxy-3-pyridinyl)-(2,2,2-trifluoroethyl)amino]phenyl]quinoxalin-2-yl]methanesulfonamide
SMILESCS(=O)(=O)Nc1cnc2cc(-c3ccc(N(CC(F)(F)F)c4cnc(OC5CC5)c(C#N)c4)cc3)ccc2n1
InChIInChI=1S/C26H21F3N6O3S/c1-39(36,37)34-24-14-31-23-11-17(4-9-22(23)33-24)16-2-5-19(6-3-16)35(15-26(27,28)29)20-10-18(12-30)25(32-13-20)38-21-7-8-21/h2-6,9-11,13-14,21H,7-8,15H2,1H3,(H,33,34)
InChIKeyGBZNQGLBLKGVNW-UHFFFAOYSA-N
XLogP5.18
TPSA121.10 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.55
LogP ≤ 55.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[6-[4-[(5-cyano-6-cyclopropyloxy-3-pyridinyl)-(2,2,2-trifluoroethyl)amino]phenyl]quinoxalin-2-yl]methanesulfonamide?
The IUPAC name of N-[6-[4-[(5-cyano-6-cyclopropyloxy-3-pyridinyl)-(2,2,2-trifluoroethyl)amino]phenyl]quinoxalin-2-yl]methanesulfonamide (CID 169252286) is N-[6-[4-[(5-cyano-6-cyclopropyloxy-3-pyridinyl)-(2,2,2-trifluoroethyl)amino]phenyl]quinoxalin-2-yl]methanesulfonamide.
What is the SMILES notation for N-[6-[4-[(5-cyano-6-cyclopropyloxy-3-pyridinyl)-(2,2,2-trifluoroethyl)amino]phenyl]quinoxalin-2-yl]methanesulfonamide?
The canonical SMILES for N-[6-[4-[(5-cyano-6-cyclopropyloxy-3-pyridinyl)-(2,2,2-trifluoroethyl)amino]phenyl]quinoxalin-2-yl]methanesulfonamide is CS(=O)(=O)Nc1cnc2cc(-c3ccc(N(CC(F)(F)F)c4cnc(OC5CC5)c(C#N)c4)cc3)ccc2n1.
What is the InChIKey of N-[6-[4-[(5-cyano-6-cyclopropyloxy-3-pyridinyl)-(2,2,2-trifluoroethyl)amino]phenyl]quinoxalin-2-yl]methanesulfonamide?
The InChIKey is GBZNQGLBLKGVNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21F3N6O3S/c1-39(36,37)34-24-14-31-23-11-17(4-9-22(23)33-24)16-2-5-19(6-3-16)35(15-26(27,28)29)20-10-18(12-30)25(32-13-20)38-21-7-8-21/h2-6,9-11,13-14,21H,7-8,15H2,1H3,(H,33,34).
What are the key properties of N-[6-[4-[(5-cyano-6-cyclopropyloxy-3-pyridinyl)-(2,2,2-trifluoroethyl)amino]phenyl]quinoxalin-2-yl]methanesulfonamide?
N-[6-[4-[(5-cyano-6-cyclopropyloxy-3-pyridinyl)-(2,2,2-trifluoroethyl)amino]phenyl]quinoxalin-2-yl]methanesulfonamide has a molecular weight of 554.55 g/mol, XLogP of 5.18, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-[4-[(5-cyano-6-cyclopropyloxy-3-pyridinyl)-(2,2,2-trifluoroethyl)amino]phenyl]quinoxalin-2-yl]methanesulfonamide is sourced from PubChem (CID 169252286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).