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

C27H26ClF5N6O4 — CID 168949789

IUPAC(7aR)-7-[[(Z)-3-amino-2-(4-chloro-2,3-difluorophenyl)prop-2-enylidene]amino]-5-[2-[5-ethyl-2-(trifluoromethyl)-3-pyridinyl]-5-methyl-1,2,4-triazol-3-yl]-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyran-3,6-diol
SMILESCCc1cnc(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/C27H26ClF5N6O4/c1-3-12-6-16(25(36-8-12)27(31,32)33)39-26(37-11(2)38-39)24-21(41)20(23-22(43-24)17(40)10-42-23)35-9-13(7-34)14-4-5-15(28)19(30)18(14)29/h4-9,17,20-24,40-41H,3,10,34H2,1-2H3/b13-7+,35-9+/t17?,20?,21?,22?,23-,24?/m1/s1
InChIKeyZMQSAHRGLGTMFU-FRWYWMEUSA-N
MW628.99 g/mol
LogP3.48
Rot. Bonds6

About (7aR)-7-[[(Z)-3-amino-2-(4-chloro-2,3-difluorophenyl)prop-2-enylidene]amino]-5-[2-[5-ethyl-2-(trifluoromethyl)-3-pyridinyl]-5-methyl-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-[2-[5-ethyl-2-(trifluoromethyl)-3-pyridinyl]-5-methyl-1,2,4-triazol-3-yl]-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyran-3,6-diol (PubChem CID 168949789) has the molecular formula C27H26ClF5N6O4 and a molecular weight of 628.99 g/mol. Its IUPAC name is (7aR)-7-[[(Z)-3-amino-2-(4-chloro-2,3-difluorophenyl)prop-2-enylidene]amino]-5-[2-[5-ethyl-2-(trifluoromethyl)-3-pyridinyl]-5-methyl-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-[2-[5-ethyl-2-(trifluoromethyl)-3-pyridinyl]-5-methyl-1,2,4-triazol-3-yl]-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyran-3,6-diol
PubChem CID168949789
Molecular FormulaC27H26ClF5N6O4
Molecular Weight628.99 g/mol
Exact Mass628.16
IUPAC Name(7aR)-7-[[(Z)-3-amino-2-(4-chloro-2,3-difluorophenyl)prop-2-enylidene]amino]-5-[2-[5-ethyl-2-(trifluoromethyl)-3-pyridinyl]-5-methyl-1,2,4-triazol-3-yl]-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyran-3,6-diol
SMILESCCc1cnc(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/C27H26ClF5N6O4/c1-3-12-6-16(25(36-8-12)27(31,32)33)39-26(37-11(2)38-39)24-21(41)20(23-22(43-24)17(40)10-42-23)35-9-13(7-34)14-4-5-15(28)19(30)18(14)29/h4-9,17,20-24,40-41H,3,10,34H2,1-2H3/b13-7+,35-9+/t17?,20?,21?,22?,23-,24?/m1/s1
InChIKeyZMQSAHRGLGTMFU-FRWYWMEUSA-N
XLogP3.48
TPSA140.90 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500628.99
LogP ≤ 53.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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-[2-[5-ethyl-2-(trifluoromethyl)-3-pyridinyl]-5-methyl-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-(2,3-dichlorophenyl)-5-methyl-1,2,4-triazol-3-yl]-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-3,5-diol
CID 138505703
(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 A28
CID 138516435
US11267811, Example A27
CID 138516439
US11267811, Example A58
CID 138516445
Gal-3 inhibitor 6
CID 138516448
US11267811, Example 60
CID 138516510
US11267811, Example 309
CID 138516562
US11267811, Example 62
CID 138516627

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-[2-[5-ethyl-2-(trifluoromethyl)-3-pyridinyl]-5-methyl-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-[2-[5-ethyl-2-(trifluoromethyl)-3-pyridinyl]-5-methyl-1,2,4-triazol-3-yl]-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyran-3,6-diol (CID 168949789) is (7aR)-7-[[(Z)-3-amino-2-(4-chloro-2,3-difluorophenyl)prop-2-enylidene]amino]-5-[2-[5-ethyl-2-(trifluoromethyl)-3-pyridinyl]-5-methyl-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-[2-[5-ethyl-2-(trifluoromethyl)-3-pyridinyl]-5-methyl-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-[2-[5-ethyl-2-(trifluoromethyl)-3-pyridinyl]-5-methyl-1,2,4-triazol-3-yl]-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyran-3,6-diol is CCc1cnc(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-[2-[5-ethyl-2-(trifluoromethyl)-3-pyridinyl]-5-methyl-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 ZMQSAHRGLGTMFU-FRWYWMEUSA-N. The full InChI is InChI=1S/C27H26ClF5N6O4/c1-3-12-6-16(25(36-8-12)27(31,32)33)39-26(37-11(2)38-39)24-21(41)20(23-22(43-24)17(40)10-42-23)35-9-13(7-34)14-4-5-15(28)19(30)18(14)29/h4-9,17,20-24,40-41H,3,10,34H2,1-2H3/b13-7+,35-9+/t17?,20?,21?,22?,23-,24?/m1/s1.
What are the key properties of (7aR)-7-[[(Z)-3-amino-2-(4-chloro-2,3-difluorophenyl)prop-2-enylidene]amino]-5-[2-[5-ethyl-2-(trifluoromethyl)-3-pyridinyl]-5-methyl-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-[2-[5-ethyl-2-(trifluoromethyl)-3-pyridinyl]-5-methyl-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 628.99 g/mol, XLogP of 3.48, 6 rotatable bonds, 3 hydrogen bond donors, and 10 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-[2-[5-ethyl-2-(trifluoromethyl)-3-pyridinyl]-5-methyl-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 168949789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).