2-[[7-[amino-[(Z)-2-amino-2-(4-chloro-3,5-difluorophenyl)ethenyl]amino]-5-[2-(2,5-dichlorophenyl)-5-methyl-1,2,4-triazol-3-yl]-2-phenyl-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-6-yl]oxy]acetic acid

C31H27Cl3F2N6O6 — CID 146664083

IUPAC2-[[7-[amino-[(Z)-2-amino-2-(4-chloro-3,5-difluorophenyl)ethenyl]amino]-5-[2-(2,5-dichlorophenyl)-5-methyl-1,2,4-triazol-3-yl]-2-phenyl-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-6-yl]oxy]acetic acid
SMILESCc1nc(C2OC3OC(c4ccccc4)OC3C(N(N)/C=C(\N)c3cc(F)c(Cl)c(F)c3)C2OCC(=O)O)n(-c2cc(Cl)ccc2Cl)n1
InChIInChI=1S/C31H27Cl3F2N6O6/c1-14-39-29(42(40-14)22-11-17(32)7-8-18(22)33)28-26(45-13-23(43)44)25(27-31(47-28)48-30(46-27)15-5-3-2-4-6-15)41(38)12-21(37)16-9-19(35)24(34)20(36)10-16/h2-12,25-28,30-31H,13,37-38H2,1H3,(H,43,44)/b21-12-
InChIKeyYEJADKOQGQVSQX-MTJSOVHGSA-N
MW723.95 g/mol
LogP5.30
Rot. Bonds9

About 2-[[7-[amino-[(Z)-2-amino-2-(4-chloro-3,5-difluorophenyl)ethenyl]amino]-5-[2-(2,5-dichlorophenyl)-5-methyl-1,2,4-triazol-3-yl]-2-phenyl-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-6-yl]oxy]acetic acid

2-[[7-[amino-[(Z)-2-amino-2-(4-chloro-3,5-difluorophenyl)ethenyl]amino]-5-[2-(2,5-dichlorophenyl)-5-methyl-1,2,4-triazol-3-yl]-2-phenyl-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-6-yl]oxy]acetic acid (PubChem CID 146664083) has the molecular formula C31H27Cl3F2N6O6 and a molecular weight of 723.95 g/mol. Its IUPAC name is 2-[[7-[amino-[(Z)-2-amino-2-(4-chloro-3,5-difluorophenyl)ethenyl]amino]-5-[2-(2,5-dichlorophenyl)-5-methyl-1,2,4-triazol-3-yl]-2-phenyl-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-6-yl]oxy]acetic acid.

Molecular Properties

Compound Name2-[[7-[amino-[(Z)-2-amino-2-(4-chloro-3,5-difluorophenyl)ethenyl]amino]-5-[2-(2,5-dichlorophenyl)-5-methyl-1,2,4-triazol-3-yl]-2-phenyl-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-6-yl]oxy]acetic acid
PubChem CID146664083
Molecular FormulaC31H27Cl3F2N6O6
Molecular Weight723.95 g/mol
Exact Mass722.10
IUPAC Name2-[[7-[amino-[(Z)-2-amino-2-(4-chloro-3,5-difluorophenyl)ethenyl]amino]-5-[2-(2,5-dichlorophenyl)-5-methyl-1,2,4-triazol-3-yl]-2-phenyl-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-6-yl]oxy]acetic acid
SMILESCc1nc(C2OC3OC(c4ccccc4)OC3C(N(N)/C=C(\N)c3cc(F)c(Cl)c(F)c3)C2OCC(=O)O)n(-c2cc(Cl)ccc2Cl)n1
InChIInChI=1S/C31H27Cl3F2N6O6/c1-14-39-29(42(40-14)22-11-17(32)7-8-18(22)33)28-26(45-13-23(43)44)25(27-31(47-28)48-30(46-27)15-5-3-2-4-6-15)41(38)12-21(37)16-9-19(35)24(34)20(36)10-16/h2-12,25-28,30-31H,13,37-38H2,1H3,(H,43,44)/b21-12-
InChIKeyYEJADKOQGQVSQX-MTJSOVHGSA-N
XLogP5.30
TPSA160.21 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms48
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500723.95
LogP ≤ 55.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[7-[amino-[(Z)-2-amino-2-(4-chloro-3,5-difluorophenyl)ethenyl]amino]-5-[2-(2,5-dichlorophenyl)-5-methyl-1,2,4-triazol-3-yl]-2-phenyl-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-6-yl]oxy]acetic acid?
The IUPAC name of 2-[[7-[amino-[(Z)-2-amino-2-(4-chloro-3,5-difluorophenyl)ethenyl]amino]-5-[2-(2,5-dichlorophenyl)-5-methyl-1,2,4-triazol-3-yl]-2-phenyl-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-6-yl]oxy]acetic acid (CID 146664083) is 2-[[7-[amino-[(Z)-2-amino-2-(4-chloro-3,5-difluorophenyl)ethenyl]amino]-5-[2-(2,5-dichlorophenyl)-5-methyl-1,2,4-triazol-3-yl]-2-phenyl-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-6-yl]oxy]acetic acid.
What is the SMILES notation for 2-[[7-[amino-[(Z)-2-amino-2-(4-chloro-3,5-difluorophenyl)ethenyl]amino]-5-[2-(2,5-dichlorophenyl)-5-methyl-1,2,4-triazol-3-yl]-2-phenyl-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-6-yl]oxy]acetic acid?
The canonical SMILES for 2-[[7-[amino-[(Z)-2-amino-2-(4-chloro-3,5-difluorophenyl)ethenyl]amino]-5-[2-(2,5-dichlorophenyl)-5-methyl-1,2,4-triazol-3-yl]-2-phenyl-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-6-yl]oxy]acetic acid is Cc1nc(C2OC3OC(c4ccccc4)OC3C(N(N)/C=C(\N)c3cc(F)c(Cl)c(F)c3)C2OCC(=O)O)n(-c2cc(Cl)ccc2Cl)n1.
What is the InChIKey of 2-[[7-[amino-[(Z)-2-amino-2-(4-chloro-3,5-difluorophenyl)ethenyl]amino]-5-[2-(2,5-dichlorophenyl)-5-methyl-1,2,4-triazol-3-yl]-2-phenyl-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-6-yl]oxy]acetic acid?
The InChIKey is YEJADKOQGQVSQX-MTJSOVHGSA-N. The full InChI is InChI=1S/C31H27Cl3F2N6O6/c1-14-39-29(42(40-14)22-11-17(32)7-8-18(22)33)28-26(45-13-23(43)44)25(27-31(47-28)48-30(46-27)15-5-3-2-4-6-15)41(38)12-21(37)16-9-19(35)24(34)20(36)10-16/h2-12,25-28,30-31H,13,37-38H2,1H3,(H,43,44)/b21-12-.
What are the key properties of 2-[[7-[amino-[(Z)-2-amino-2-(4-chloro-3,5-difluorophenyl)ethenyl]amino]-5-[2-(2,5-dichlorophenyl)-5-methyl-1,2,4-triazol-3-yl]-2-phenyl-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-6-yl]oxy]acetic acid?
2-[[7-[amino-[(Z)-2-amino-2-(4-chloro-3,5-difluorophenyl)ethenyl]amino]-5-[2-(2,5-dichlorophenyl)-5-methyl-1,2,4-triazol-3-yl]-2-phenyl-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-6-yl]oxy]acetic acid has a molecular weight of 723.95 g/mol, XLogP of 5.30, 9 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[7-[amino-[(Z)-2-amino-2-(4-chloro-3,5-difluorophenyl)ethenyl]amino]-5-[2-(2,5-dichlorophenyl)-5-methyl-1,2,4-triazol-3-yl]-2-phenyl-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-6-yl]oxy]acetic acid is sourced from PubChem (CID 146664083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).