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

C31H33ClF3N6O7P — CID 143327622

IUPAC[2-(trifluoromethyl)phenyl]methyl 1-[[[(4R)-5-[4-[amino(methyl)amino]pyrrolo[2,3-d]pyrimidin-7-yl]-4-hydroxy-4-methyloxolan-2-yl]methoxy-(4-chlorophenoxy)phosphoryl]amino]cyclopropane-1-carboxylate
SMILESCN(N)c1ncnc2c1ccn2C1OC(COP(=O)(NC2(C(=O)OCc3ccccc3C(F)(F)F)CC2)Oc2ccc(Cl)cc2)C[C@@]1(C)O
InChIInChI=1S/C31H33ClF3N6O7P/c1-29(43)15-22(47-27(29)41-14-11-23-25(40(2)36)37-18-38-26(23)41)17-46-49(44,48-21-9-7-20(32)8-10-21)39-30(12-13-30)28(42)45-16-19-5-3-4-6-24(19)31(33,34)35/h3-11,14,18,22,27,43H,12-13,15-17,36H2,1-2H3,(H,39,44)/t22?,27?,29-,49?/m1/s1
InChIKeyTWPMTLSDSJEQIY-WLXIJPQJSA-N
MW725.06 g/mol
LogP5.52
Rot. Bonds12

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

[2-(trifluoromethyl)phenyl]methyl 1-[[[(4R)-5-[4-[amino(methyl)amino]pyrrolo[2,3-d]pyrimidin-7-yl]-4-hydroxy-4-methyloxolan-2-yl]methoxy-(4-chlorophenoxy)phosphoryl]amino]cyclopropane-1-carboxylate (PubChem CID 143327622) has the molecular formula C31H33ClF3N6O7P and a molecular weight of 725.06 g/mol. Its IUPAC name is [2-(trifluoromethyl)phenyl]methyl 1-[[[(4R)-5-[4-[amino(methyl)amino]pyrrolo[2,3-d]pyrimidin-7-yl]-4-hydroxy-4-methyloxolan-2-yl]methoxy-(4-chlorophenoxy)phosphoryl]amino]cyclopropane-1-carboxylate.

Molecular Properties

Compound Name[2-(trifluoromethyl)phenyl]methyl 1-[[[(4R)-5-[4-[amino(methyl)amino]pyrrolo[2,3-d]pyrimidin-7-yl]-4-hydroxy-4-methyloxolan-2-yl]methoxy-(4-chlorophenoxy)phosphoryl]amino]cyclopropane-1-carboxylate
PubChem CID143327622
Molecular FormulaC31H33ClF3N6O7P
Molecular Weight725.06 g/mol
Exact Mass724.18
IUPAC Name[2-(trifluoromethyl)phenyl]methyl 1-[[[(4R)-5-[4-[amino(methyl)amino]pyrrolo[2,3-d]pyrimidin-7-yl]-4-hydroxy-4-methyloxolan-2-yl]methoxy-(4-chlorophenoxy)phosphoryl]amino]cyclopropane-1-carboxylate
SMILESCN(N)c1ncnc2c1ccn2C1OC(COP(=O)(NC2(C(=O)OCc3ccccc3C(F)(F)F)CC2)Oc2ccc(Cl)cc2)C[C@@]1(C)O
InChIInChI=1S/C31H33ClF3N6O7P/c1-29(43)15-22(47-27(29)41-14-11-23-25(40(2)36)37-18-38-26(23)41)17-46-49(44,48-21-9-7-20(32)8-10-21)39-30(12-13-30)28(42)45-16-19-5-3-4-6-24(19)31(33,34)35/h3-11,14,18,22,27,43H,12-13,15-17,36H2,1-2H3,(H,39,44)/t22?,27?,29-,49?/m1/s1
InChIKeyTWPMTLSDSJEQIY-WLXIJPQJSA-N
XLogP5.52
TPSA163.29 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds12
Heavy Atoms49
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500725.06
LogP ≤ 55.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-(trifluoromethyl)phenyl]methyl 1-[[[(4R)-5-[4-[amino(methyl)amino]pyrrolo[2,3-d]pyrimidin-7-yl]-4-hydroxy-4-methyloxolan-2-yl]methoxy-(4-chlorophenoxy)phosphoryl]amino]cyclopropane-1-carboxylate?
The IUPAC name of [2-(trifluoromethyl)phenyl]methyl 1-[[[(4R)-5-[4-[amino(methyl)amino]pyrrolo[2,3-d]pyrimidin-7-yl]-4-hydroxy-4-methyloxolan-2-yl]methoxy-(4-chlorophenoxy)phosphoryl]amino]cyclopropane-1-carboxylate (CID 143327622) is [2-(trifluoromethyl)phenyl]methyl 1-[[[(4R)-5-[4-[amino(methyl)amino]pyrrolo[2,3-d]pyrimidin-7-yl]-4-hydroxy-4-methyloxolan-2-yl]methoxy-(4-chlorophenoxy)phosphoryl]amino]cyclopropane-1-carboxylate.
What is the SMILES notation for [2-(trifluoromethyl)phenyl]methyl 1-[[[(4R)-5-[4-[amino(methyl)amino]pyrrolo[2,3-d]pyrimidin-7-yl]-4-hydroxy-4-methyloxolan-2-yl]methoxy-(4-chlorophenoxy)phosphoryl]amino]cyclopropane-1-carboxylate?
The canonical SMILES for [2-(trifluoromethyl)phenyl]methyl 1-[[[(4R)-5-[4-[amino(methyl)amino]pyrrolo[2,3-d]pyrimidin-7-yl]-4-hydroxy-4-methyloxolan-2-yl]methoxy-(4-chlorophenoxy)phosphoryl]amino]cyclopropane-1-carboxylate is CN(N)c1ncnc2c1ccn2C1OC(COP(=O)(NC2(C(=O)OCc3ccccc3C(F)(F)F)CC2)Oc2ccc(Cl)cc2)C[C@@]1(C)O.
What is the InChIKey of [2-(trifluoromethyl)phenyl]methyl 1-[[[(4R)-5-[4-[amino(methyl)amino]pyrrolo[2,3-d]pyrimidin-7-yl]-4-hydroxy-4-methyloxolan-2-yl]methoxy-(4-chlorophenoxy)phosphoryl]amino]cyclopropane-1-carboxylate?
The InChIKey is TWPMTLSDSJEQIY-WLXIJPQJSA-N. The full InChI is InChI=1S/C31H33ClF3N6O7P/c1-29(43)15-22(47-27(29)41-14-11-23-25(40(2)36)37-18-38-26(23)41)17-46-49(44,48-21-9-7-20(32)8-10-21)39-30(12-13-30)28(42)45-16-19-5-3-4-6-24(19)31(33,34)35/h3-11,14,18,22,27,43H,12-13,15-17,36H2,1-2H3,(H,39,44)/t22?,27?,29-,49?/m1/s1.
What are the key properties of [2-(trifluoromethyl)phenyl]methyl 1-[[[(4R)-5-[4-[amino(methyl)amino]pyrrolo[2,3-d]pyrimidin-7-yl]-4-hydroxy-4-methyloxolan-2-yl]methoxy-(4-chlorophenoxy)phosphoryl]amino]cyclopropane-1-carboxylate?
[2-(trifluoromethyl)phenyl]methyl 1-[[[(4R)-5-[4-[amino(methyl)amino]pyrrolo[2,3-d]pyrimidin-7-yl]-4-hydroxy-4-methyloxolan-2-yl]methoxy-(4-chlorophenoxy)phosphoryl]amino]cyclopropane-1-carboxylate has a molecular weight of 725.06 g/mol, XLogP of 5.52, 12 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(trifluoromethyl)phenyl]methyl 1-[[[(4R)-5-[4-[amino(methyl)amino]pyrrolo[2,3-d]pyrimidin-7-yl]-4-hydroxy-4-methyloxolan-2-yl]methoxy-(4-chlorophenoxy)phosphoryl]amino]cyclopropane-1-carboxylate is sourced from PubChem (CID 143327622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).