ethyl 5-[(5R)-5-[[(Z)-2-amino-2-(4-chloro-1,3-thiazol-2-yl)ethenyl]amino]-2,7-dioxa-4-phosphabicyclo[4.2.0]octan-3-yl]-1-[5-chloro-2-(trifluoromethyl)phenyl]pyrazole-3-carboxylate;methanol

C24H25Cl2F3N5O5PS — CID 164546365

IUPACethyl 5-[(5R)-5-[[(Z)-2-amino-2-(4-chloro-1,3-thiazol-2-yl)ethenyl]amino]-2,7-dioxa-4-phosphabicyclo[4.2.0]octan-3-yl]-1-[5-chloro-2-(trifluoromethyl)phenyl]pyrazole-3-carboxylate;methanol
SMILESCCOC(=O)c1cc(C2OC3COC3[C@H](N/C=C(\N)c3nc(Cl)cs3)P2)n(-c2cc(Cl)ccc2C(F)(F)F)n1.CO
InChIInChI=1S/C23H21Cl2F3N5O4PS.CH4O/c1-2-35-21(34)13-6-15(33(32-13)14-5-10(24)3-4-11(14)23(26,27)28)22-37-16-8-36-18(16)19(38-22)30-7-12(29)20-31-17(25)9-39-20;1-2/h3-7,9,16,18-19,22,30,38H,2,8,29H2,1H3;2H,1H3/b12-7-;/t16?,18?,19-,22?;/m1./s1
InChIKeyIIFRUQBXQQSNMU-VTSBWBLJSA-N
MW654.43 g/mol
LogP4.79
Rot. Bonds7

About ethyl 5-[(5R)-5-[[(Z)-2-amino-2-(4-chloro-1,3-thiazol-2-yl)ethenyl]amino]-2,7-dioxa-4-phosphabicyclo[4.2.0]octan-3-yl]-1-[5-chloro-2-(trifluoromethyl)phenyl]pyrazole-3-carboxylate;methanol

ethyl 5-[(5R)-5-[[(Z)-2-amino-2-(4-chloro-1,3-thiazol-2-yl)ethenyl]amino]-2,7-dioxa-4-phosphabicyclo[4.2.0]octan-3-yl]-1-[5-chloro-2-(trifluoromethyl)phenyl]pyrazole-3-carboxylate;methanol (PubChem CID 164546365) has the molecular formula C24H25Cl2F3N5O5PS and a molecular weight of 654.43 g/mol. Its IUPAC name is ethyl 5-[(5R)-5-[[(Z)-2-amino-2-(4-chloro-1,3-thiazol-2-yl)ethenyl]amino]-2,7-dioxa-4-phosphabicyclo[4.2.0]octan-3-yl]-1-[5-chloro-2-(trifluoromethyl)phenyl]pyrazole-3-carboxylate;methanol.

Molecular Properties

Compound Nameethyl 5-[(5R)-5-[[(Z)-2-amino-2-(4-chloro-1,3-thiazol-2-yl)ethenyl]amino]-2,7-dioxa-4-phosphabicyclo[4.2.0]octan-3-yl]-1-[5-chloro-2-(trifluoromethyl)phenyl]pyrazole-3-carboxylate;methanol
PubChem CID164546365
Molecular FormulaC24H25Cl2F3N5O5PS
Molecular Weight654.43 g/mol
Exact Mass653.06
IUPAC Nameethyl 5-[(5R)-5-[[(Z)-2-amino-2-(4-chloro-1,3-thiazol-2-yl)ethenyl]amino]-2,7-dioxa-4-phosphabicyclo[4.2.0]octan-3-yl]-1-[5-chloro-2-(trifluoromethyl)phenyl]pyrazole-3-carboxylate;methanol
SMILESCCOC(=O)c1cc(C2OC3COC3[C@H](N/C=C(\N)c3nc(Cl)cs3)P2)n(-c2cc(Cl)ccc2C(F)(F)F)n1.CO
InChIInChI=1S/C23H21Cl2F3N5O4PS.CH4O/c1-2-35-21(34)13-6-15(33(32-13)14-5-10(24)3-4-11(14)23(26,27)28)22-37-16-8-36-18(16)19(38-22)30-7-12(29)20-31-17(25)9-39-20;1-2/h3-7,9,16,18-19,22,30,38H,2,8,29H2,1H3;2H,1H3/b12-7-;/t16?,18?,19-,22?;/m1./s1
InChIKeyIIFRUQBXQQSNMU-VTSBWBLJSA-N
XLogP4.79
TPSA133.75 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500654.43
LogP ≤ 54.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze ethyl 5-[(5R)-5-[[(Z)-2-amino-2-(4-chloro-1,3-thiazol-2-yl)ethenyl]amino]-2,7-dioxa-4-phosphabicyclo[4.2.0]octan-3-yl]-1-[5-chloro-2-(trifluoromethyl)phenyl]pyrazole-3-carboxylate;methanol with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-[(5R)-5-[[(Z)-2-amino-2-(4-chloro-1,3-thiazol-2-yl)ethenyl]amino]-2,7-dioxa-4-phosphabicyclo[4.2.0]octan-3-yl]-1-[5-chloro-2-(trifluoromethyl)phenyl]pyrazole-3-carboxylate;methanol?
The IUPAC name of ethyl 5-[(5R)-5-[[(Z)-2-amino-2-(4-chloro-1,3-thiazol-2-yl)ethenyl]amino]-2,7-dioxa-4-phosphabicyclo[4.2.0]octan-3-yl]-1-[5-chloro-2-(trifluoromethyl)phenyl]pyrazole-3-carboxylate;methanol (CID 164546365) is ethyl 5-[(5R)-5-[[(Z)-2-amino-2-(4-chloro-1,3-thiazol-2-yl)ethenyl]amino]-2,7-dioxa-4-phosphabicyclo[4.2.0]octan-3-yl]-1-[5-chloro-2-(trifluoromethyl)phenyl]pyrazole-3-carboxylate;methanol.
What is the SMILES notation for ethyl 5-[(5R)-5-[[(Z)-2-amino-2-(4-chloro-1,3-thiazol-2-yl)ethenyl]amino]-2,7-dioxa-4-phosphabicyclo[4.2.0]octan-3-yl]-1-[5-chloro-2-(trifluoromethyl)phenyl]pyrazole-3-carboxylate;methanol?
The canonical SMILES for ethyl 5-[(5R)-5-[[(Z)-2-amino-2-(4-chloro-1,3-thiazol-2-yl)ethenyl]amino]-2,7-dioxa-4-phosphabicyclo[4.2.0]octan-3-yl]-1-[5-chloro-2-(trifluoromethyl)phenyl]pyrazole-3-carboxylate;methanol is CCOC(=O)c1cc(C2OC3COC3[C@H](N/C=C(\N)c3nc(Cl)cs3)P2)n(-c2cc(Cl)ccc2C(F)(F)F)n1.CO.
What is the InChIKey of ethyl 5-[(5R)-5-[[(Z)-2-amino-2-(4-chloro-1,3-thiazol-2-yl)ethenyl]amino]-2,7-dioxa-4-phosphabicyclo[4.2.0]octan-3-yl]-1-[5-chloro-2-(trifluoromethyl)phenyl]pyrazole-3-carboxylate;methanol?
The InChIKey is IIFRUQBXQQSNMU-VTSBWBLJSA-N. The full InChI is InChI=1S/C23H21Cl2F3N5O4PS.CH4O/c1-2-35-21(34)13-6-15(33(32-13)14-5-10(24)3-4-11(14)23(26,27)28)22-37-16-8-36-18(16)19(38-22)30-7-12(29)20-31-17(25)9-39-20;1-2/h3-7,9,16,18-19,22,30,38H,2,8,29H2,1H3;2H,1H3/b12-7-;/t16?,18?,19-,22?;/m1./s1.
What are the key properties of ethyl 5-[(5R)-5-[[(Z)-2-amino-2-(4-chloro-1,3-thiazol-2-yl)ethenyl]amino]-2,7-dioxa-4-phosphabicyclo[4.2.0]octan-3-yl]-1-[5-chloro-2-(trifluoromethyl)phenyl]pyrazole-3-carboxylate;methanol?
ethyl 5-[(5R)-5-[[(Z)-2-amino-2-(4-chloro-1,3-thiazol-2-yl)ethenyl]amino]-2,7-dioxa-4-phosphabicyclo[4.2.0]octan-3-yl]-1-[5-chloro-2-(trifluoromethyl)phenyl]pyrazole-3-carboxylate;methanol has a molecular weight of 654.43 g/mol, XLogP of 4.79, 7 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[(5R)-5-[[(Z)-2-amino-2-(4-chloro-1,3-thiazol-2-yl)ethenyl]amino]-2,7-dioxa-4-phosphabicyclo[4.2.0]octan-3-yl]-1-[5-chloro-2-(trifluoromethyl)phenyl]pyrazole-3-carboxylate;methanol is sourced from PubChem (CID 164546365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).