[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]cyclopropane-1-carboxylate

C34H37ClF3N6O10PS — CID 146843767

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]cyclopropane-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)CC2)Oc2ccc(Cl)cc2)[C@H]1O
InChIInChI=1S/C34H37ClF3N6O10PS/c1-32(47)27(45)26(53-30(32)43-16-13-24-28(43)39-19-40-29(24)44(22-9-10-22)42-56(2,49)50)18-52-55(48,54-23-11-7-21(35)8-12-23)41-33(14-15-33)31(46)51-17-20-5-3-4-6-25(20)34(36,37)38/h3-8,11-13,16,19,22,26-27,30,42,45,47H,9-10,14-15,17-18H2,1-2H3,(H,41,48)/t26?,27-,30?,32-,55?/m1/s1
InChIKeySGQRXXFQHBLKLW-QEVAXASLSA-N
MW845.19 g/mol
LogP4.62
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]cyclopropane-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]cyclopropane-1-carboxylate (PubChem CID 146843767) has the molecular formula C34H37ClF3N6O10PS and a molecular weight of 845.19 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]cyclopropane-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]cyclopropane-1-carboxylate
PubChem CID146843767
Molecular FormulaC34H37ClF3N6O10PS
Molecular Weight845.19 g/mol
Exact Mass844.17
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]cyclopropane-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)CC2)Oc2ccc(Cl)cc2)[C@H]1O
InChIInChI=1S/C34H37ClF3N6O10PS/c1-32(47)27(45)26(53-30(32)43-16-13-24-28(43)39-19-40-29(24)44(22-9-10-22)42-56(2,49)50)18-52-55(48,54-23-11-7-21(35)8-12-23)41-33(14-15-33)31(46)51-17-20-5-3-4-6-25(20)34(36,37)38/h3-8,11-13,16,19,22,26-27,30,42,45,47H,9-10,14-15,17-18H2,1-2H3,(H,41,48)/t26?,27-,30?,32-,55?/m1/s1
InChIKeySGQRXXFQHBLKLW-QEVAXASLSA-N
XLogP4.62
TPSA203.67 Ų
H-Bond Donors4
H-Bond Acceptors14
Rotatable Bonds15
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500845.19
LogP ≤ 54.62
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]cyclopropane-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]cyclopropane-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]cyclopropane-1-carboxylate (CID 146843767) 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]cyclopropane-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]cyclopropane-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]cyclopropane-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)CC2)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]cyclopropane-1-carboxylate?
The InChIKey is SGQRXXFQHBLKLW-QEVAXASLSA-N. The full InChI is InChI=1S/C34H37ClF3N6O10PS/c1-32(47)27(45)26(53-30(32)43-16-13-24-28(43)39-19-40-29(24)44(22-9-10-22)42-56(2,49)50)18-52-55(48,54-23-11-7-21(35)8-12-23)41-33(14-15-33)31(46)51-17-20-5-3-4-6-25(20)34(36,37)38/h3-8,11-13,16,19,22,26-27,30,42,45,47H,9-10,14-15,17-18H2,1-2H3,(H,41,48)/t26?,27-,30?,32-,55?/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]cyclopropane-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]cyclopropane-1-carboxylate has a molecular weight of 845.19 g/mol, XLogP of 4.62, 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]cyclopropane-1-carboxylate is sourced from PubChem (CID 146843767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).