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

C35H39ClF3N6O10PS — CID 143327508

IUPAC[2-(trifluoromethyl)phenyl]methyl 1-[[(4-chlorophenoxy)-[[(3R,4R)-5-[4-[cyclopropyl(methanesulfonamido)amino]pyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy]phosphoryl]amino]cyclobutane-1-carboxylate
SMILESC[C@]1(O)C(n2ccc3c(N(NS(C)(=O)=O)C4CC4)ncnc32)OC(COP(=O)(NC2(C(=O)OCc3ccccc3C(F)(F)F)CCC2)Oc2ccc(Cl)cc2)[C@H]1O
InChIInChI=1S/C35H39ClF3N6O10PS/c1-33(48)28(46)27(54-31(33)44-17-14-25-29(44)40-20-41-30(25)45(23-10-11-23)43-57(2,50)51)19-53-56(49,55-24-12-8-22(36)9-13-24)42-34(15-5-16-34)32(47)52-18-21-6-3-4-7-26(21)35(37,38)39/h3-4,6-9,12-14,17,20,23,27-28,31,43,46,48H,5,10-11,15-16,18-19H2,1-2H3,(H,42,49)/t27?,28-,31?,33-,56?/m1/s1
InChIKeyQEWJAZKHOYRHNV-TWBZNDRCSA-N
MW859.22 g/mol
LogP5.01
Rot. Bonds15

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

[2-(trifluoromethyl)phenyl]methyl 1-[[(4-chlorophenoxy)-[[(3R,4R)-5-[4-[cyclopropyl(methanesulfonamido)amino]pyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy]phosphoryl]amino]cyclobutane-1-carboxylate (PubChem CID 143327508) has the molecular formula C35H39ClF3N6O10PS and a molecular weight of 859.22 g/mol. Its IUPAC name is [2-(trifluoromethyl)phenyl]methyl 1-[[(4-chlorophenoxy)-[[(3R,4R)-5-[4-[cyclopropyl(methanesulfonamido)amino]pyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy]phosphoryl]amino]cyclobutane-1-carboxylate.

Molecular Properties

Compound Name[2-(trifluoromethyl)phenyl]methyl 1-[[(4-chlorophenoxy)-[[(3R,4R)-5-[4-[cyclopropyl(methanesulfonamido)amino]pyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy]phosphoryl]amino]cyclobutane-1-carboxylate
PubChem CID143327508
Molecular FormulaC35H39ClF3N6O10PS
Molecular Weight859.22 g/mol
Exact Mass858.18
IUPAC Name[2-(trifluoromethyl)phenyl]methyl 1-[[(4-chlorophenoxy)-[[(3R,4R)-5-[4-[cyclopropyl(methanesulfonamido)amino]pyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy]phosphoryl]amino]cyclobutane-1-carboxylate
SMILESC[C@]1(O)C(n2ccc3c(N(NS(C)(=O)=O)C4CC4)ncnc32)OC(COP(=O)(NC2(C(=O)OCc3ccccc3C(F)(F)F)CCC2)Oc2ccc(Cl)cc2)[C@H]1O
InChIInChI=1S/C35H39ClF3N6O10PS/c1-33(48)28(46)27(54-31(33)44-17-14-25-29(44)40-20-41-30(25)45(23-10-11-23)43-57(2,50)51)19-53-56(49,55-24-12-8-22(36)9-13-24)42-34(15-5-16-34)32(47)52-18-21-6-3-4-7-26(21)35(37,38)39/h3-4,6-9,12-14,17,20,23,27-28,31,43,46,48H,5,10-11,15-16,18-19H2,1-2H3,(H,42,49)/t27?,28-,31?,33-,56?/m1/s1
InChIKeyQEWJAZKHOYRHNV-TWBZNDRCSA-N
XLogP5.01
TPSA203.67 Ų
H-Bond Donors4
H-Bond Acceptors14
Rotatable Bonds15
Heavy Atoms57
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500859.22
LogP ≤ 55.01
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1014

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-[[(4-chlorophenoxy)-[[(3R,4R)-5-[4-[cyclopropyl(methanesulfonamido)amino]pyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy]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-[[(4-chlorophenoxy)-[[(3R,4R)-5-[4-[cyclopropyl(methanesulfonamido)amino]pyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy]phosphoryl]amino]cyclobutane-1-carboxylate?
The IUPAC name of [2-(trifluoromethyl)phenyl]methyl 1-[[(4-chlorophenoxy)-[[(3R,4R)-5-[4-[cyclopropyl(methanesulfonamido)amino]pyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy]phosphoryl]amino]cyclobutane-1-carboxylate (CID 143327508) is [2-(trifluoromethyl)phenyl]methyl 1-[[(4-chlorophenoxy)-[[(3R,4R)-5-[4-[cyclopropyl(methanesulfonamido)amino]pyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy]phosphoryl]amino]cyclobutane-1-carboxylate.
What is the SMILES notation for [2-(trifluoromethyl)phenyl]methyl 1-[[(4-chlorophenoxy)-[[(3R,4R)-5-[4-[cyclopropyl(methanesulfonamido)amino]pyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy]phosphoryl]amino]cyclobutane-1-carboxylate?
The canonical SMILES for [2-(trifluoromethyl)phenyl]methyl 1-[[(4-chlorophenoxy)-[[(3R,4R)-5-[4-[cyclopropyl(methanesulfonamido)amino]pyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy]phosphoryl]amino]cyclobutane-1-carboxylate is C[C@]1(O)C(n2ccc3c(N(NS(C)(=O)=O)C4CC4)ncnc32)OC(COP(=O)(NC2(C(=O)OCc3ccccc3C(F)(F)F)CCC2)Oc2ccc(Cl)cc2)[C@H]1O.
What is the InChIKey of [2-(trifluoromethyl)phenyl]methyl 1-[[(4-chlorophenoxy)-[[(3R,4R)-5-[4-[cyclopropyl(methanesulfonamido)amino]pyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy]phosphoryl]amino]cyclobutane-1-carboxylate?
The InChIKey is QEWJAZKHOYRHNV-TWBZNDRCSA-N. The full InChI is InChI=1S/C35H39ClF3N6O10PS/c1-33(48)28(46)27(54-31(33)44-17-14-25-29(44)40-20-41-30(25)45(23-10-11-23)43-57(2,50)51)19-53-56(49,55-24-12-8-22(36)9-13-24)42-34(15-5-16-34)32(47)52-18-21-6-3-4-7-26(21)35(37,38)39/h3-4,6-9,12-14,17,20,23,27-28,31,43,46,48H,5,10-11,15-16,18-19H2,1-2H3,(H,42,49)/t27?,28-,31?,33-,56?/m1/s1.
What are the key properties of [2-(trifluoromethyl)phenyl]methyl 1-[[(4-chlorophenoxy)-[[(3R,4R)-5-[4-[cyclopropyl(methanesulfonamido)amino]pyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy]phosphoryl]amino]cyclobutane-1-carboxylate?
[2-(trifluoromethyl)phenyl]methyl 1-[[(4-chlorophenoxy)-[[(3R,4R)-5-[4-[cyclopropyl(methanesulfonamido)amino]pyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy]phosphoryl]amino]cyclobutane-1-carboxylate has a molecular weight of 859.22 g/mol, XLogP of 5.01, 15 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(trifluoromethyl)phenyl]methyl 1-[[(4-chlorophenoxy)-[[(3R,4R)-5-[4-[cyclopropyl(methanesulfonamido)amino]pyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy]phosphoryl]amino]cyclobutane-1-carboxylate is sourced from PubChem (CID 143327508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).