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

C30H31ClF3N6O10PS — CID 143327288

IUPACN'-[7-[(3R,4R)-5-[[(4-chlorophenoxy)-[[4-methyl-3-oxo-8-(trifluoromethyl)-1H-isochromen-4-yl]amino]phosphoryl]oxymethyl]-3,4-dihydroxy-3-methyloxolan-2-yl]pyrrolo[2,3-d]pyrimidin-4-yl]methanesulfonohydrazide
SMILESCC1(NP(=O)(OCC2OC(n3ccc4c(NNS(C)(=O)=O)ncnc43)[C@](C)(O)[C@@H]2O)Oc2ccc(Cl)cc2)C(=O)OCc2c(C(F)(F)F)cccc21
InChIInChI=1S/C30H31ClF3N6O10PS/c1-28(20-5-4-6-21(30(32,33)34)19(20)13-47-27(28)42)38-51(44,50-17-9-7-16(31)8-10-17)48-14-22-23(41)29(2,43)26(49-22)40-12-11-18-24(35-15-36-25(18)40)37-39-52(3,45)46/h4-12,15,22-23,26,39,41,43H,13-14H2,1-3H3,(H,38,44)(H,35,36,37)/t22?,23-,26?,28?,29-,51?/m1/s1
InChIKeyRTXKMVWTVHFRIA-YQFIRPTKSA-N
MW791.10 g/mol
LogP3.75
Rot. Bonds11

About N'-[7-[(3R,4R)-5-[[(4-chlorophenoxy)-[[4-methyl-3-oxo-8-(trifluoromethyl)-1H-isochromen-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)-[[4-methyl-3-oxo-8-(trifluoromethyl)-1H-isochromen-4-yl]amino]phosphoryl]oxymethyl]-3,4-dihydroxy-3-methyloxolan-2-yl]pyrrolo[2,3-d]pyrimidin-4-yl]methanesulfonohydrazide (PubChem CID 143327288) has the molecular formula C30H31ClF3N6O10PS and a molecular weight of 791.10 g/mol. Its IUPAC name is N'-[7-[(3R,4R)-5-[[(4-chlorophenoxy)-[[4-methyl-3-oxo-8-(trifluoromethyl)-1H-isochromen-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)-[[4-methyl-3-oxo-8-(trifluoromethyl)-1H-isochromen-4-yl]amino]phosphoryl]oxymethyl]-3,4-dihydroxy-3-methyloxolan-2-yl]pyrrolo[2,3-d]pyrimidin-4-yl]methanesulfonohydrazide
PubChem CID143327288
Molecular FormulaC30H31ClF3N6O10PS
Molecular Weight791.10 g/mol
Exact Mass790.12
IUPAC NameN'-[7-[(3R,4R)-5-[[(4-chlorophenoxy)-[[4-methyl-3-oxo-8-(trifluoromethyl)-1H-isochromen-4-yl]amino]phosphoryl]oxymethyl]-3,4-dihydroxy-3-methyloxolan-2-yl]pyrrolo[2,3-d]pyrimidin-4-yl]methanesulfonohydrazide
SMILESCC1(NP(=O)(OCC2OC(n3ccc4c(NNS(C)(=O)=O)ncnc43)[C@](C)(O)[C@@H]2O)Oc2ccc(Cl)cc2)C(=O)OCc2c(C(F)(F)F)cccc21
InChIInChI=1S/C30H31ClF3N6O10PS/c1-28(20-5-4-6-21(30(32,33)34)19(20)13-47-27(28)42)38-51(44,50-17-9-7-16(31)8-10-17)48-14-22-23(41)29(2,43)26(49-22)40-12-11-18-24(35-15-36-25(18)40)37-39-52(3,45)46/h4-12,15,22-23,26,39,41,43H,13-14H2,1-3H3,(H,38,44)(H,35,36,37)/t22?,23-,26?,28?,29-,51?/m1/s1
InChIKeyRTXKMVWTVHFRIA-YQFIRPTKSA-N
XLogP3.75
TPSA212.46 Ų
H-Bond Donors5
H-Bond Acceptors14
Rotatable Bonds11
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500791.10
LogP ≤ 53.75
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)-[[4-methyl-3-oxo-8-(trifluoromethyl)-1H-isochromen-4-yl]amino]phosphoryl]oxymethyl]-3,4-dihydroxy-3-methyloxolan-2-yl]pyrrolo[2,3-d]pyrimidin-4-yl]methanesulfonohydrazide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N'-[7-[(3R,4R)-5-[[(4-chlorophenoxy)-[[4-methyl-3-oxo-8-(trifluoromethyl)-1H-isochromen-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)-[[4-methyl-3-oxo-8-(trifluoromethyl)-1H-isochromen-4-yl]amino]phosphoryl]oxymethyl]-3,4-dihydroxy-3-methyloxolan-2-yl]pyrrolo[2,3-d]pyrimidin-4-yl]methanesulfonohydrazide (CID 143327288) is N'-[7-[(3R,4R)-5-[[(4-chlorophenoxy)-[[4-methyl-3-oxo-8-(trifluoromethyl)-1H-isochromen-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)-[[4-methyl-3-oxo-8-(trifluoromethyl)-1H-isochromen-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)-[[4-methyl-3-oxo-8-(trifluoromethyl)-1H-isochromen-4-yl]amino]phosphoryl]oxymethyl]-3,4-dihydroxy-3-methyloxolan-2-yl]pyrrolo[2,3-d]pyrimidin-4-yl]methanesulfonohydrazide is CC1(NP(=O)(OCC2OC(n3ccc4c(NNS(C)(=O)=O)ncnc43)[C@](C)(O)[C@@H]2O)Oc2ccc(Cl)cc2)C(=O)OCc2c(C(F)(F)F)cccc21.
What is the InChIKey of N'-[7-[(3R,4R)-5-[[(4-chlorophenoxy)-[[4-methyl-3-oxo-8-(trifluoromethyl)-1H-isochromen-4-yl]amino]phosphoryl]oxymethyl]-3,4-dihydroxy-3-methyloxolan-2-yl]pyrrolo[2,3-d]pyrimidin-4-yl]methanesulfonohydrazide?
The InChIKey is RTXKMVWTVHFRIA-YQFIRPTKSA-N. The full InChI is InChI=1S/C30H31ClF3N6O10PS/c1-28(20-5-4-6-21(30(32,33)34)19(20)13-47-27(28)42)38-51(44,50-17-9-7-16(31)8-10-17)48-14-22-23(41)29(2,43)26(49-22)40-12-11-18-24(35-15-36-25(18)40)37-39-52(3,45)46/h4-12,15,22-23,26,39,41,43H,13-14H2,1-3H3,(H,38,44)(H,35,36,37)/t22?,23-,26?,28?,29-,51?/m1/s1.
What are the key properties of N'-[7-[(3R,4R)-5-[[(4-chlorophenoxy)-[[4-methyl-3-oxo-8-(trifluoromethyl)-1H-isochromen-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)-[[4-methyl-3-oxo-8-(trifluoromethyl)-1H-isochromen-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 791.10 g/mol, XLogP of 3.75, 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)-[[4-methyl-3-oxo-8-(trifluoromethyl)-1H-isochromen-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 143327288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).