(7aR)-7-[[(Z)-3-amino-2-(4-chloro-2,3-difluorophenyl)prop-2-enylidene]amino]-5-[5-methyl-2-[5-methylsulfanyl-2-(trifluoromethyl)-3-pyridinyl]-1,2,4-triazol-3-yl]-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyran-3,6-diol

C26H24ClF5N6O4S — CID 168949853

IUPAC(7aR)-7-[[(Z)-3-amino-2-(4-chloro-2,3-difluorophenyl)prop-2-enylidene]amino]-5-[5-methyl-2-[5-methylsulfanyl-2-(trifluoromethyl)-3-pyridinyl]-1,2,4-triazol-3-yl]-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyran-3,6-diol
SMILESCSc1cnc(C(F)(F)F)c(-n2nc(C)nc2C2OC3C(O)CO[C@@H]3C(/N=C/C(=C\N)c3ccc(Cl)c(F)c3F)C2O)c1
InChIInChI=1S/C26H24ClF5N6O4S/c1-10-36-25(38(37-10)15-5-12(43-2)8-35-24(15)26(30,31)32)23-20(40)19(22-21(42-23)16(39)9-41-22)34-7-11(6-33)13-3-4-14(27)18(29)17(13)28/h3-8,16,19-23,39-40H,9,33H2,1-2H3/b11-6+,34-7+/t16?,19?,20?,21?,22-,23?/m1/s1
InChIKeyNJJMFLZBXABJJT-RHWBIZMCSA-N
MW647.03 g/mol
LogP3.64
Rot. Bonds6

About (7aR)-7-[[(Z)-3-amino-2-(4-chloro-2,3-difluorophenyl)prop-2-enylidene]amino]-5-[5-methyl-2-[5-methylsulfanyl-2-(trifluoromethyl)-3-pyridinyl]-1,2,4-triazol-3-yl]-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyran-3,6-diol

(7aR)-7-[[(Z)-3-amino-2-(4-chloro-2,3-difluorophenyl)prop-2-enylidene]amino]-5-[5-methyl-2-[5-methylsulfanyl-2-(trifluoromethyl)-3-pyridinyl]-1,2,4-triazol-3-yl]-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyran-3,6-diol (PubChem CID 168949853) has the molecular formula C26H24ClF5N6O4S and a molecular weight of 647.03 g/mol. Its IUPAC name is (7aR)-7-[[(Z)-3-amino-2-(4-chloro-2,3-difluorophenyl)prop-2-enylidene]amino]-5-[5-methyl-2-[5-methylsulfanyl-2-(trifluoromethyl)-3-pyridinyl]-1,2,4-triazol-3-yl]-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyran-3,6-diol.

Molecular Properties

Compound Name(7aR)-7-[[(Z)-3-amino-2-(4-chloro-2,3-difluorophenyl)prop-2-enylidene]amino]-5-[5-methyl-2-[5-methylsulfanyl-2-(trifluoromethyl)-3-pyridinyl]-1,2,4-triazol-3-yl]-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyran-3,6-diol
PubChem CID168949853
Molecular FormulaC26H24ClF5N6O4S
Molecular Weight647.03 g/mol
Exact Mass646.12
IUPAC Name(7aR)-7-[[(Z)-3-amino-2-(4-chloro-2,3-difluorophenyl)prop-2-enylidene]amino]-5-[5-methyl-2-[5-methylsulfanyl-2-(trifluoromethyl)-3-pyridinyl]-1,2,4-triazol-3-yl]-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyran-3,6-diol
SMILESCSc1cnc(C(F)(F)F)c(-n2nc(C)nc2C2OC3C(O)CO[C@@H]3C(/N=C/C(=C\N)c3ccc(Cl)c(F)c3F)C2O)c1
InChIInChI=1S/C26H24ClF5N6O4S/c1-10-36-25(38(37-10)15-5-12(43-2)8-35-24(15)26(30,31)32)23-20(40)19(22-21(42-23)16(39)9-41-22)34-7-11(6-33)13-3-4-14(27)18(29)17(13)28/h3-8,16,19-23,39-40H,9,33H2,1-2H3/b11-6+,34-7+/t16?,19?,20?,21?,22-,23?/m1/s1
InChIKeyNJJMFLZBXABJJT-RHWBIZMCSA-N
XLogP3.64
TPSA140.90 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500647.03
LogP ≤ 53.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze (7aR)-7-[[(Z)-3-amino-2-(4-chloro-2,3-difluorophenyl)prop-2-enylidene]amino]-5-[5-methyl-2-[5-methylsulfanyl-2-(trifluoromethyl)-3-pyridinyl]-1,2,4-triazol-3-yl]-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyran-3,6-diol with MolForge

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Launch Full Analysis

Related Compounds

(2~{S},3~{R},4~{R},5~{R},6~{R})-4-[4-[4-chloranyl-3,5-bis(fluoranyl)phenyl]-1,2,3-triazol-1-yl]-2-[2-[5-chloranyl-2-(trifluoromethyl)phenyl]-5-methyl-1,2,4-triazol-3-yl]-6-(hydroxymethyl)oxane-3,5-diol
CID 138505978
US11267811, Example 311
CID 138516679
(2S,3R,4R,5R,6R)-2-[2-(3-chlorophenyl)-1,2,4-triazol-3-yl]-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-3,5-diol
CID 138505700
(2S,3R,4R,5R,6R)-2-[2-(3-chlorophenyl)-5-methyl-1,2,4-triazol-3-yl]-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-3,5-diol
CID 138505713
US11267811, Example A58
CID 138516445
US11267811, Example 60
CID 138516510
US11267811, Example 62
CID 138516627
US11267811, Example 250
CID 138516837
US11267811, Example A51
CID 138516875
US11267811, Example A6
CID 138516926
US11267811, Example A50
CID 138516440
US11267811, Example A52
CID 138516446

Frequently Asked Questions

What is the IUPAC name of (7aR)-7-[[(Z)-3-amino-2-(4-chloro-2,3-difluorophenyl)prop-2-enylidene]amino]-5-[5-methyl-2-[5-methylsulfanyl-2-(trifluoromethyl)-3-pyridinyl]-1,2,4-triazol-3-yl]-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyran-3,6-diol?
The IUPAC name of (7aR)-7-[[(Z)-3-amino-2-(4-chloro-2,3-difluorophenyl)prop-2-enylidene]amino]-5-[5-methyl-2-[5-methylsulfanyl-2-(trifluoromethyl)-3-pyridinyl]-1,2,4-triazol-3-yl]-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyran-3,6-diol (CID 168949853) is (7aR)-7-[[(Z)-3-amino-2-(4-chloro-2,3-difluorophenyl)prop-2-enylidene]amino]-5-[5-methyl-2-[5-methylsulfanyl-2-(trifluoromethyl)-3-pyridinyl]-1,2,4-triazol-3-yl]-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyran-3,6-diol.
What is the SMILES notation for (7aR)-7-[[(Z)-3-amino-2-(4-chloro-2,3-difluorophenyl)prop-2-enylidene]amino]-5-[5-methyl-2-[5-methylsulfanyl-2-(trifluoromethyl)-3-pyridinyl]-1,2,4-triazol-3-yl]-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyran-3,6-diol?
The canonical SMILES for (7aR)-7-[[(Z)-3-amino-2-(4-chloro-2,3-difluorophenyl)prop-2-enylidene]amino]-5-[5-methyl-2-[5-methylsulfanyl-2-(trifluoromethyl)-3-pyridinyl]-1,2,4-triazol-3-yl]-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyran-3,6-diol is CSc1cnc(C(F)(F)F)c(-n2nc(C)nc2C2OC3C(O)CO[C@@H]3C(/N=C/C(=C\N)c3ccc(Cl)c(F)c3F)C2O)c1.
What is the InChIKey of (7aR)-7-[[(Z)-3-amino-2-(4-chloro-2,3-difluorophenyl)prop-2-enylidene]amino]-5-[5-methyl-2-[5-methylsulfanyl-2-(trifluoromethyl)-3-pyridinyl]-1,2,4-triazol-3-yl]-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyran-3,6-diol?
The InChIKey is NJJMFLZBXABJJT-RHWBIZMCSA-N. The full InChI is InChI=1S/C26H24ClF5N6O4S/c1-10-36-25(38(37-10)15-5-12(43-2)8-35-24(15)26(30,31)32)23-20(40)19(22-21(42-23)16(39)9-41-22)34-7-11(6-33)13-3-4-14(27)18(29)17(13)28/h3-8,16,19-23,39-40H,9,33H2,1-2H3/b11-6+,34-7+/t16?,19?,20?,21?,22-,23?/m1/s1.
What are the key properties of (7aR)-7-[[(Z)-3-amino-2-(4-chloro-2,3-difluorophenyl)prop-2-enylidene]amino]-5-[5-methyl-2-[5-methylsulfanyl-2-(trifluoromethyl)-3-pyridinyl]-1,2,4-triazol-3-yl]-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyran-3,6-diol?
(7aR)-7-[[(Z)-3-amino-2-(4-chloro-2,3-difluorophenyl)prop-2-enylidene]amino]-5-[5-methyl-2-[5-methylsulfanyl-2-(trifluoromethyl)-3-pyridinyl]-1,2,4-triazol-3-yl]-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyran-3,6-diol has a molecular weight of 647.03 g/mol, XLogP of 3.64, 6 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (7aR)-7-[[(Z)-3-amino-2-(4-chloro-2,3-difluorophenyl)prop-2-enylidene]amino]-5-[5-methyl-2-[5-methylsulfanyl-2-(trifluoromethyl)-3-pyridinyl]-1,2,4-triazol-3-yl]-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyran-3,6-diol is sourced from PubChem (CID 168949853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).