N'-[7-[(3R,4R)-5-[[(4-chlorophenoxy)-[[3-oxo-8-(trifluoromethyl)-1,4-dihydroisochromen-4-yl]amino]phosphoryl]oxymethyl]-3,4-dihydroxy-3-methyloxolan-2-yl]pyrrolo[2,3-d]pyrimidin-4-yl]methanesulfonohydrazide

C29H29ClF3N6O10PS — CID 143327969

IUPACN'-[7-[(3R,4R)-5-[[(4-chlorophenoxy)-[[3-oxo-8-(trifluoromethyl)-1,4-dihydroisochromen-4-yl]amino]phosphoryl]oxymethyl]-3,4-dihydroxy-3-methyloxolan-2-yl]pyrrolo[2,3-d]pyrimidin-4-yl]methanesulfonohydrazide
SMILESC[C@]1(O)C(n2ccc3c(NNS(C)(=O)=O)ncnc32)OC(COP(=O)(NC2C(=O)OCc3c2cccc3C(F)(F)F)Oc2ccc(Cl)cc2)[C@H]1O
InChIInChI=1S/C29H29ClF3N6O10PS/c1-28(42)23(40)21(48-27(28)39-11-10-18-24(34-14-35-25(18)39)36-38-51(2,44)45)13-47-50(43,49-16-8-6-15(30)7-9-16)37-22-17-4-3-5-20(29(31,32)33)19(17)12-46-26(22)41/h3-11,14,21-23,27,38,40,42H,12-13H2,1-2H3,(H,37,43)(H,34,35,36)/t21?,22?,23-,27?,28-,50?/m1/s1
InChIKeyHGXYVPXXFXCSIZ-KQZBSVOMSA-N
MW777.07 g/mol
LogP3.58
Rot. Bonds11

About N'-[7-[(3R,4R)-5-[[(4-chlorophenoxy)-[[3-oxo-8-(trifluoromethyl)-1,4-dihydroisochromen-4-yl]amino]phosphoryl]oxymethyl]-3,4-dihydroxy-3-methyloxolan-2-yl]pyrrolo[2,3-d]pyrimidin-4-yl]methanesulfonohydrazide

N'-[7-[(3R,4R)-5-[[(4-chlorophenoxy)-[[3-oxo-8-(trifluoromethyl)-1,4-dihydroisochromen-4-yl]amino]phosphoryl]oxymethyl]-3,4-dihydroxy-3-methyloxolan-2-yl]pyrrolo[2,3-d]pyrimidin-4-yl]methanesulfonohydrazide (PubChem CID 143327969) has the molecular formula C29H29ClF3N6O10PS and a molecular weight of 777.07 g/mol. Its IUPAC name is N'-[7-[(3R,4R)-5-[[(4-chlorophenoxy)-[[3-oxo-8-(trifluoromethyl)-1,4-dihydroisochromen-4-yl]amino]phosphoryl]oxymethyl]-3,4-dihydroxy-3-methyloxolan-2-yl]pyrrolo[2,3-d]pyrimidin-4-yl]methanesulfonohydrazide.

Molecular Properties

Compound NameN'-[7-[(3R,4R)-5-[[(4-chlorophenoxy)-[[3-oxo-8-(trifluoromethyl)-1,4-dihydroisochromen-4-yl]amino]phosphoryl]oxymethyl]-3,4-dihydroxy-3-methyloxolan-2-yl]pyrrolo[2,3-d]pyrimidin-4-yl]methanesulfonohydrazide
PubChem CID143327969
Molecular FormulaC29H29ClF3N6O10PS
Molecular Weight777.07 g/mol
Exact Mass776.10
IUPAC NameN'-[7-[(3R,4R)-5-[[(4-chlorophenoxy)-[[3-oxo-8-(trifluoromethyl)-1,4-dihydroisochromen-4-yl]amino]phosphoryl]oxymethyl]-3,4-dihydroxy-3-methyloxolan-2-yl]pyrrolo[2,3-d]pyrimidin-4-yl]methanesulfonohydrazide
SMILESC[C@]1(O)C(n2ccc3c(NNS(C)(=O)=O)ncnc32)OC(COP(=O)(NC2C(=O)OCc3c2cccc3C(F)(F)F)Oc2ccc(Cl)cc2)[C@H]1O
InChIInChI=1S/C29H29ClF3N6O10PS/c1-28(42)23(40)21(48-27(28)39-11-10-18-24(34-14-35-25(18)39)36-38-51(2,44)45)13-47-50(43,49-16-8-6-15(30)7-9-16)37-22-17-4-3-5-20(29(31,32)33)19(17)12-46-26(22)41/h3-11,14,21-23,27,38,40,42H,12-13H2,1-2H3,(H,37,43)(H,34,35,36)/t21?,22?,23-,27?,28-,50?/m1/s1
InChIKeyHGXYVPXXFXCSIZ-KQZBSVOMSA-N
XLogP3.58
TPSA212.46 Ų
H-Bond Donors5
H-Bond Acceptors14
Rotatable Bonds11
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500777.07
LogP ≤ 53.58
H-Bond Donors ≤ 55
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 N'-[7-[(3R,4R)-5-[[(4-chlorophenoxy)-[[3-oxo-8-(trifluoromethyl)-1,4-dihydroisochromen-4-yl]amino]phosphoryl]oxymethyl]-3,4-dihydroxy-3-methyloxolan-2-yl]pyrrolo[2,3-d]pyrimidin-4-yl]methanesulfonohydrazide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N'-[7-[(3R,4R)-5-[[(4-chlorophenoxy)-[[3-oxo-8-(trifluoromethyl)-1,4-dihydroisochromen-4-yl]amino]phosphoryl]oxymethyl]-3,4-dihydroxy-3-methyloxolan-2-yl]pyrrolo[2,3-d]pyrimidin-4-yl]methanesulfonohydrazide?
The IUPAC name of N'-[7-[(3R,4R)-5-[[(4-chlorophenoxy)-[[3-oxo-8-(trifluoromethyl)-1,4-dihydroisochromen-4-yl]amino]phosphoryl]oxymethyl]-3,4-dihydroxy-3-methyloxolan-2-yl]pyrrolo[2,3-d]pyrimidin-4-yl]methanesulfonohydrazide (CID 143327969) is N'-[7-[(3R,4R)-5-[[(4-chlorophenoxy)-[[3-oxo-8-(trifluoromethyl)-1,4-dihydroisochromen-4-yl]amino]phosphoryl]oxymethyl]-3,4-dihydroxy-3-methyloxolan-2-yl]pyrrolo[2,3-d]pyrimidin-4-yl]methanesulfonohydrazide.
What is the SMILES notation for N'-[7-[(3R,4R)-5-[[(4-chlorophenoxy)-[[3-oxo-8-(trifluoromethyl)-1,4-dihydroisochromen-4-yl]amino]phosphoryl]oxymethyl]-3,4-dihydroxy-3-methyloxolan-2-yl]pyrrolo[2,3-d]pyrimidin-4-yl]methanesulfonohydrazide?
The canonical SMILES for N'-[7-[(3R,4R)-5-[[(4-chlorophenoxy)-[[3-oxo-8-(trifluoromethyl)-1,4-dihydroisochromen-4-yl]amino]phosphoryl]oxymethyl]-3,4-dihydroxy-3-methyloxolan-2-yl]pyrrolo[2,3-d]pyrimidin-4-yl]methanesulfonohydrazide is C[C@]1(O)C(n2ccc3c(NNS(C)(=O)=O)ncnc32)OC(COP(=O)(NC2C(=O)OCc3c2cccc3C(F)(F)F)Oc2ccc(Cl)cc2)[C@H]1O.
What is the InChIKey of N'-[7-[(3R,4R)-5-[[(4-chlorophenoxy)-[[3-oxo-8-(trifluoromethyl)-1,4-dihydroisochromen-4-yl]amino]phosphoryl]oxymethyl]-3,4-dihydroxy-3-methyloxolan-2-yl]pyrrolo[2,3-d]pyrimidin-4-yl]methanesulfonohydrazide?
The InChIKey is HGXYVPXXFXCSIZ-KQZBSVOMSA-N. The full InChI is InChI=1S/C29H29ClF3N6O10PS/c1-28(42)23(40)21(48-27(28)39-11-10-18-24(34-14-35-25(18)39)36-38-51(2,44)45)13-47-50(43,49-16-8-6-15(30)7-9-16)37-22-17-4-3-5-20(29(31,32)33)19(17)12-46-26(22)41/h3-11,14,21-23,27,38,40,42H,12-13H2,1-2H3,(H,37,43)(H,34,35,36)/t21?,22?,23-,27?,28-,50?/m1/s1.
What are the key properties of N'-[7-[(3R,4R)-5-[[(4-chlorophenoxy)-[[3-oxo-8-(trifluoromethyl)-1,4-dihydroisochromen-4-yl]amino]phosphoryl]oxymethyl]-3,4-dihydroxy-3-methyloxolan-2-yl]pyrrolo[2,3-d]pyrimidin-4-yl]methanesulfonohydrazide?
N'-[7-[(3R,4R)-5-[[(4-chlorophenoxy)-[[3-oxo-8-(trifluoromethyl)-1,4-dihydroisochromen-4-yl]amino]phosphoryl]oxymethyl]-3,4-dihydroxy-3-methyloxolan-2-yl]pyrrolo[2,3-d]pyrimidin-4-yl]methanesulfonohydrazide has a molecular weight of 777.07 g/mol, XLogP of 3.58, 11 rotatable bonds, 5 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[7-[(3R,4R)-5-[[(4-chlorophenoxy)-[[3-oxo-8-(trifluoromethyl)-1,4-dihydroisochromen-4-yl]amino]phosphoryl]oxymethyl]-3,4-dihydroxy-3-methyloxolan-2-yl]pyrrolo[2,3-d]pyrimidin-4-yl]methanesulfonohydrazide is sourced from PubChem (CID 143327969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).