(3S,4R)-4-[(4-ethylphenyl)sulfonylamino]-3-hydroxy-2,2-dimethyl-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]-3,4-dihydropyrano[2,3-b]pyridine-6-carboxamide;molecular hydrogen

C22H24F3N5O5S2 — CID 161254931

IUPAC(3S,4R)-4-[(4-ethylphenyl)sulfonylamino]-3-hydroxy-2,2-dimethyl-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]-3,4-dihydropyrano[2,3-b]pyridine-6-carboxamide;molecular hydrogen
SMILESCCc1ccc(S(=O)(=O)N[C@@H]2c3cc(C(=O)Nc4nnc(C(F)(F)F)s4)cnc3OC(C)(C)[C@H]2O)cc1.[H][H]
InChIInChI=1S/C22H22F3N5O5S2.H2/c1-4-11-5-7-13(8-6-11)37(33,34)30-15-14-9-12(10-26-18(14)35-21(2,3)16(15)31)17(32)27-20-29-28-19(36-20)22(23,24)25;/h5-10,15-16,30-31H,4H2,1-3H3,(H,27,29,32);1H/t15-,16+;/m1./s1
InChIKeyVBTZMOSISJJCRF-RCPFAERMSA-N
MW559.59 g/mol
LogP3.56
Rot. Bonds6

About (3S,4R)-4-[(4-ethylphenyl)sulfonylamino]-3-hydroxy-2,2-dimethyl-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]-3,4-dihydropyrano[2,3-b]pyridine-6-carboxamide;molecular hydrogen

(3S,4R)-4-[(4-ethylphenyl)sulfonylamino]-3-hydroxy-2,2-dimethyl-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]-3,4-dihydropyrano[2,3-b]pyridine-6-carboxamide;molecular hydrogen (PubChem CID 161254931) has the molecular formula C22H24F3N5O5S2 and a molecular weight of 559.59 g/mol. Its IUPAC name is (3S,4R)-4-[(4-ethylphenyl)sulfonylamino]-3-hydroxy-2,2-dimethyl-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]-3,4-dihydropyrano[2,3-b]pyridine-6-carboxamide;molecular hydrogen.

Molecular Properties

Compound Name(3S,4R)-4-[(4-ethylphenyl)sulfonylamino]-3-hydroxy-2,2-dimethyl-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]-3,4-dihydropyrano[2,3-b]pyridine-6-carboxamide;molecular hydrogen
PubChem CID161254931
Molecular FormulaC22H24F3N5O5S2
Molecular Weight559.59 g/mol
Exact Mass559.12
IUPAC Name(3S,4R)-4-[(4-ethylphenyl)sulfonylamino]-3-hydroxy-2,2-dimethyl-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]-3,4-dihydropyrano[2,3-b]pyridine-6-carboxamide;molecular hydrogen
SMILESCCc1ccc(S(=O)(=O)N[C@@H]2c3cc(C(=O)Nc4nnc(C(F)(F)F)s4)cnc3OC(C)(C)[C@H]2O)cc1.[H][H]
InChIInChI=1S/C22H22F3N5O5S2.H2/c1-4-11-5-7-13(8-6-11)37(33,34)30-15-14-9-12(10-26-18(14)35-21(2,3)16(15)31)17(32)27-20-29-28-19(36-20)22(23,24)25;/h5-10,15-16,30-31H,4H2,1-3H3,(H,27,29,32);1H/t15-,16+;/m1./s1
InChIKeyVBTZMOSISJJCRF-RCPFAERMSA-N
XLogP3.56
TPSA143.40 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500559.59
LogP ≤ 53.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Related Compounds

N-[(3S,4R)-6-(2,3-dihydro-1H-indolizin-4-ium-3-carbonyl)-3-hydroxy-2,2-dimethyl-3,4-dihydropyrano[2,3-b]pyridin-4-yl]-4-ethylbenzenesulfonamide
CID 54191547
(3S,4R)-N-[2-(benzylamino)ethyl]-4-[(4-ethylphenyl)sulfonylamino]-3-hydroxy-2,2-dimethyl-3,4-dihydropyrano[2,3-b]pyridine-6-carboxamide;(3S,4R)-N-(4-bromophenyl)-4-[(4-ethylphenyl)sulfonylamino]-3-hydroxy-2,2-dimethyl-3,4-dihydropyrano[2,3-b]pyridine-6-carboxamide;(3S,4R)-N-ethyl-4-[(4-ethylphenyl)sulfonylamino]-3-hydroxy-2,2-dimethyl-N-phenyl-3,4-dihydropyrano[2,3-b]pyridine-6-carboxamide;(3S,4R)-4-[(4-ethylphenyl)sulfonylamino]-3-hydroxy-N-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-2,2-dimethyl-3,4-dihydropyrano[2,3-b]pyridine-6-carboxamide;(3S,4R)-4-[(4-ethylphenyl)sulfonylamino]-3-hydroxy-N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]-2,2-dimethyl-3,4-dihydropyrano[2,3-b]pyridine-6-carboxamide
CID 159732963
4-(prop-2-enylsulfamoyl)-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]benzamide
CID 38783251
4-(methylsulfonylmethyl)-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]benzamide
CID 38782405
3,4-dichloro-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]benzamide
CID 1077804
2-(2-oxopropyl)-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]pyridine-4-carboxamide
CID 162150154
3-ethylsulfonyl-5-(trifluoromethyl)-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]pyridine-2-carboxamide
CID 118294577
(3S,4R)-N-[2-(benzylamino)ethyl]-4-[(4-ethylphenyl)sulfonylamino]-3-hydroxy-2,2-dimethyl-3,4-dihydropyrano[2,3-b]pyridine-6-carboxamide;(3S,4R)-N-(4-bromophenyl)-4-[(4-ethylphenyl)sulfonylamino]-3-hydroxy-2,2-dimethyl-3,4-dihydropyrano[2,3-b]pyridine-6-carboxamide;N-[(3S,4R)-6-[(2S)-2-(2,6-dimethylanilino)pyrrolidine-1-carbonyl]-3-hydroxy-2,2-dimethyl-3,4-dihydropyrano[2,3-b]pyridin-4-yl]-4-ethylbenzenesulfonamide;(3S,4R)-N-ethyl-4-[(4-ethylphenyl)sulfonylamino]-3-hydroxy-2,2-dimethyl-N-phenyl-3,4-dihydropyrano[2,3-b]pyridine-6-carboxamide;(3S,4R)-4-[(4-ethylphenyl)sulfonylamino]-3-hydroxy-N-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-2,2-dimethyl-3,4-dihydropyrano[2,3-b]pyridine-6-carboxamide;(3S,4R)-4-[(4-ethylphenyl)sulfonylamino]-3-hydroxy-N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]-2,2-dimethyl-3,4-dihydropyrano[2,3-b]pyridine-6-carboxamide
CID 161456265
(3S,4R)-N-[4-(diethylamino)phenyl]-4-[(4-ethylphenyl)sulfonylamino]-3-hydroxy-2,2-dimethyl-3,4-dihydro-1H-quinoline-6-carboxamide
CID 54529349
3-hydroxy-2,2-dimethyl-N-(2-phenylethyl)-4-[[5-[[5-(trifluoromethyl)-2-pyridinyl]sulfonyl]thiophen-2-yl]sulfonylamino]-3,4-dihydrochromene-6-carboxamide
CID 23556784
3-ethylsulfonyl-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]pyridine-2-carboxamide
CID 118298962
3,5-dimethoxy-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]benzamide
CID 777614

Frequently Asked Questions

What is the IUPAC name of (3S,4R)-4-[(4-ethylphenyl)sulfonylamino]-3-hydroxy-2,2-dimethyl-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]-3,4-dihydropyrano[2,3-b]pyridine-6-carboxamide;molecular hydrogen?
The IUPAC name of (3S,4R)-4-[(4-ethylphenyl)sulfonylamino]-3-hydroxy-2,2-dimethyl-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]-3,4-dihydropyrano[2,3-b]pyridine-6-carboxamide;molecular hydrogen (CID 161254931) is (3S,4R)-4-[(4-ethylphenyl)sulfonylamino]-3-hydroxy-2,2-dimethyl-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]-3,4-dihydropyrano[2,3-b]pyridine-6-carboxamide;molecular hydrogen.
What is the SMILES notation for (3S,4R)-4-[(4-ethylphenyl)sulfonylamino]-3-hydroxy-2,2-dimethyl-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]-3,4-dihydropyrano[2,3-b]pyridine-6-carboxamide;molecular hydrogen?
The canonical SMILES for (3S,4R)-4-[(4-ethylphenyl)sulfonylamino]-3-hydroxy-2,2-dimethyl-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]-3,4-dihydropyrano[2,3-b]pyridine-6-carboxamide;molecular hydrogen is CCc1ccc(S(=O)(=O)N[C@@H]2c3cc(C(=O)Nc4nnc(C(F)(F)F)s4)cnc3OC(C)(C)[C@H]2O)cc1.[H][H].
What is the InChIKey of (3S,4R)-4-[(4-ethylphenyl)sulfonylamino]-3-hydroxy-2,2-dimethyl-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]-3,4-dihydropyrano[2,3-b]pyridine-6-carboxamide;molecular hydrogen?
The InChIKey is VBTZMOSISJJCRF-RCPFAERMSA-N. The full InChI is InChI=1S/C22H22F3N5O5S2.H2/c1-4-11-5-7-13(8-6-11)37(33,34)30-15-14-9-12(10-26-18(14)35-21(2,3)16(15)31)17(32)27-20-29-28-19(36-20)22(23,24)25;/h5-10,15-16,30-31H,4H2,1-3H3,(H,27,29,32);1H/t15-,16+;/m1./s1.
What are the key properties of (3S,4R)-4-[(4-ethylphenyl)sulfonylamino]-3-hydroxy-2,2-dimethyl-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]-3,4-dihydropyrano[2,3-b]pyridine-6-carboxamide;molecular hydrogen?
(3S,4R)-4-[(4-ethylphenyl)sulfonylamino]-3-hydroxy-2,2-dimethyl-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]-3,4-dihydropyrano[2,3-b]pyridine-6-carboxamide;molecular hydrogen has a molecular weight of 559.59 g/mol, XLogP of 3.56, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-4-[(4-ethylphenyl)sulfonylamino]-3-hydroxy-2,2-dimethyl-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]-3,4-dihydropyrano[2,3-b]pyridine-6-carboxamide;molecular hydrogen is sourced from PubChem (CID 161254931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).