[2-(trifluoromethyl)phenyl]methyl 1-[[[(3R,4R)-5-[2-amino-4-[ethyl(methanesulfonamido)amino]pyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-(4-chlorophenoxy)phosphoryl]amino]cyclobutane-1-carboxylate

C34H40ClF3N7O10PS — CID 143327306

IUPAC[2-(trifluoromethyl)phenyl]methyl 1-[[[(3R,4R)-5-[2-amino-4-[ethyl(methanesulfonamido)amino]pyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-(4-chlorophenoxy)phosphoryl]amino]cyclobutane-1-carboxylate
SMILESCCN(NS(C)(=O)=O)c1nc(N)nc2c1ccn2C1OC(COP(=O)(NC2(C(=O)OCc3ccccc3C(F)(F)F)CCC2)Oc2ccc(Cl)cc2)[C@@H](O)[C@@]1(C)O
InChIInChI=1S/C34H40ClF3N7O10PS/c1-4-45(43-57(3,50)51)28-23-14-17-44(27(23)40-31(39)41-28)29-32(2,48)26(46)25(54-29)19-53-56(49,55-22-12-10-21(35)11-13-22)42-33(15-7-16-33)30(47)52-18-20-8-5-6-9-24(20)34(36,37)38/h5-6,8-14,17,25-26,29,43,46,48H,4,7,15-16,18-19H2,1-3H3,(H,42,49)(H2,39,40,41)/t25?,26-,29?,32-,56?/m1/s1
InChIKeyIAHWJOZTIOVKLB-YETVFHFHSA-N
MW862.22 g/mol
LogP4.44
Rot. Bonds15

About [2-(trifluoromethyl)phenyl]methyl 1-[[[(3R,4R)-5-[2-amino-4-[ethyl(methanesulfonamido)amino]pyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-(4-chlorophenoxy)phosphoryl]amino]cyclobutane-1-carboxylate

[2-(trifluoromethyl)phenyl]methyl 1-[[[(3R,4R)-5-[2-amino-4-[ethyl(methanesulfonamido)amino]pyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-(4-chlorophenoxy)phosphoryl]amino]cyclobutane-1-carboxylate (PubChem CID 143327306) has the molecular formula C34H40ClF3N7O10PS and a molecular weight of 862.22 g/mol. Its IUPAC name is [2-(trifluoromethyl)phenyl]methyl 1-[[[(3R,4R)-5-[2-amino-4-[ethyl(methanesulfonamido)amino]pyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-(4-chlorophenoxy)phosphoryl]amino]cyclobutane-1-carboxylate.

Molecular Properties

Compound Name[2-(trifluoromethyl)phenyl]methyl 1-[[[(3R,4R)-5-[2-amino-4-[ethyl(methanesulfonamido)amino]pyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-(4-chlorophenoxy)phosphoryl]amino]cyclobutane-1-carboxylate
PubChem CID143327306
Molecular FormulaC34H40ClF3N7O10PS
Molecular Weight862.22 g/mol
Exact Mass861.19
IUPAC Name[2-(trifluoromethyl)phenyl]methyl 1-[[[(3R,4R)-5-[2-amino-4-[ethyl(methanesulfonamido)amino]pyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-(4-chlorophenoxy)phosphoryl]amino]cyclobutane-1-carboxylate
SMILESCCN(NS(C)(=O)=O)c1nc(N)nc2c1ccn2C1OC(COP(=O)(NC2(C(=O)OCc3ccccc3C(F)(F)F)CCC2)Oc2ccc(Cl)cc2)[C@@H](O)[C@@]1(C)O
InChIInChI=1S/C34H40ClF3N7O10PS/c1-4-45(43-57(3,50)51)28-23-14-17-44(27(23)40-31(39)41-28)29-32(2,48)26(46)25(54-29)19-53-56(49,55-22-12-10-21(35)11-13-22)42-33(15-7-16-33)30(47)52-18-20-8-5-6-9-24(20)34(36,37)38/h5-6,8-14,17,25-26,29,43,46,48H,4,7,15-16,18-19H2,1-3H3,(H,42,49)(H2,39,40,41)/t25?,26-,29?,32-,56?/m1/s1
InChIKeyIAHWJOZTIOVKLB-YETVFHFHSA-N
XLogP4.44
TPSA229.69 Ų
H-Bond Donors5
H-Bond Acceptors15
Rotatable Bonds15
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500862.22
LogP ≤ 54.44
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

Analyze [2-(trifluoromethyl)phenyl]methyl 1-[[[(3R,4R)-5-[2-amino-4-[ethyl(methanesulfonamido)amino]pyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-(4-chlorophenoxy)phosphoryl]amino]cyclobutane-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [2-(trifluoromethyl)phenyl]methyl 1-[[[(3R,4R)-5-[2-amino-4-[ethyl(methanesulfonamido)amino]pyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-(4-chlorophenoxy)phosphoryl]amino]cyclobutane-1-carboxylate?
The IUPAC name of [2-(trifluoromethyl)phenyl]methyl 1-[[[(3R,4R)-5-[2-amino-4-[ethyl(methanesulfonamido)amino]pyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-(4-chlorophenoxy)phosphoryl]amino]cyclobutane-1-carboxylate (CID 143327306) is [2-(trifluoromethyl)phenyl]methyl 1-[[[(3R,4R)-5-[2-amino-4-[ethyl(methanesulfonamido)amino]pyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-(4-chlorophenoxy)phosphoryl]amino]cyclobutane-1-carboxylate.
What is the SMILES notation for [2-(trifluoromethyl)phenyl]methyl 1-[[[(3R,4R)-5-[2-amino-4-[ethyl(methanesulfonamido)amino]pyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-(4-chlorophenoxy)phosphoryl]amino]cyclobutane-1-carboxylate?
The canonical SMILES for [2-(trifluoromethyl)phenyl]methyl 1-[[[(3R,4R)-5-[2-amino-4-[ethyl(methanesulfonamido)amino]pyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-(4-chlorophenoxy)phosphoryl]amino]cyclobutane-1-carboxylate is CCN(NS(C)(=O)=O)c1nc(N)nc2c1ccn2C1OC(COP(=O)(NC2(C(=O)OCc3ccccc3C(F)(F)F)CCC2)Oc2ccc(Cl)cc2)[C@@H](O)[C@@]1(C)O.
What is the InChIKey of [2-(trifluoromethyl)phenyl]methyl 1-[[[(3R,4R)-5-[2-amino-4-[ethyl(methanesulfonamido)amino]pyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-(4-chlorophenoxy)phosphoryl]amino]cyclobutane-1-carboxylate?
The InChIKey is IAHWJOZTIOVKLB-YETVFHFHSA-N. The full InChI is InChI=1S/C34H40ClF3N7O10PS/c1-4-45(43-57(3,50)51)28-23-14-17-44(27(23)40-31(39)41-28)29-32(2,48)26(46)25(54-29)19-53-56(49,55-22-12-10-21(35)11-13-22)42-33(15-7-16-33)30(47)52-18-20-8-5-6-9-24(20)34(36,37)38/h5-6,8-14,17,25-26,29,43,46,48H,4,7,15-16,18-19H2,1-3H3,(H,42,49)(H2,39,40,41)/t25?,26-,29?,32-,56?/m1/s1.
What are the key properties of [2-(trifluoromethyl)phenyl]methyl 1-[[[(3R,4R)-5-[2-amino-4-[ethyl(methanesulfonamido)amino]pyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-(4-chlorophenoxy)phosphoryl]amino]cyclobutane-1-carboxylate?
[2-(trifluoromethyl)phenyl]methyl 1-[[[(3R,4R)-5-[2-amino-4-[ethyl(methanesulfonamido)amino]pyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-(4-chlorophenoxy)phosphoryl]amino]cyclobutane-1-carboxylate has a molecular weight of 862.22 g/mol, XLogP of 4.44, 15 rotatable bonds, 5 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(trifluoromethyl)phenyl]methyl 1-[[[(3R,4R)-5-[2-amino-4-[ethyl(methanesulfonamido)amino]pyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-(4-chlorophenoxy)phosphoryl]amino]cyclobutane-1-carboxylate is sourced from PubChem (CID 143327306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).