methyl 2-[[6-[(4R)-4-[5-[bis(4-methoxyphenyl)sulfamoyl]-3-nitro-2-(oxan-4-ylmethylamino)phenoxy]pentoxy]-1H-pyrrolo[2,3-b]pyridin-5-yl]oxy]-4-fluorobenzoate

C46H48FN5O12S — CID 166522689

IUPACmethyl 2-[[6-[(4R)-4-[5-[bis(4-methoxyphenyl)sulfamoyl]-3-nitro-2-(oxan-4-ylmethylamino)phenoxy]pentoxy]-1H-pyrrolo[2,3-b]pyridin-5-yl]oxy]-4-fluorobenzoate
SMILESCOC(=O)c1ccc(F)cc1Oc1cc2cc[nH]c2nc1OCCC[C@@H](C)Oc1cc(S(=O)(=O)N(c2ccc(OC)cc2)c2ccc(OC)cc2)cc([N+](=O)[O-])c1NCC1CCOCC1
InChIInChI=1S/C46H48FN5O12S/c1-29(6-5-21-62-45-42(24-31-17-20-48-44(31)50-45)64-40-25-32(47)7-16-38(40)46(53)60-4)63-41-27-37(26-39(52(54)55)43(41)49-28-30-18-22-61-23-19-30)65(56,57)51(33-8-12-35(58-2)13-9-33)34-10-14-36(59-3)15-11-34/h7-17,20,24-27,29-30,49H,5-6,18-19,21-23,28H2,1-4H3,(H,48,50)/t29-/m1/s1
InChIKeyKGIIHCXBEUHENC-GDLZYMKVSA-N
MW913.98 g/mol
LogP9.20
Rot. Bonds20

About methyl 2-[[6-[(4R)-4-[5-[bis(4-methoxyphenyl)sulfamoyl]-3-nitro-2-(oxan-4-ylmethylamino)phenoxy]pentoxy]-1H-pyrrolo[2,3-b]pyridin-5-yl]oxy]-4-fluorobenzoate

methyl 2-[[6-[(4R)-4-[5-[bis(4-methoxyphenyl)sulfamoyl]-3-nitro-2-(oxan-4-ylmethylamino)phenoxy]pentoxy]-1H-pyrrolo[2,3-b]pyridin-5-yl]oxy]-4-fluorobenzoate (PubChem CID 166522689) has the molecular formula C46H48FN5O12S and a molecular weight of 913.98 g/mol. Its IUPAC name is methyl 2-[[6-[(4R)-4-[5-[bis(4-methoxyphenyl)sulfamoyl]-3-nitro-2-(oxan-4-ylmethylamino)phenoxy]pentoxy]-1H-pyrrolo[2,3-b]pyridin-5-yl]oxy]-4-fluorobenzoate.

Molecular Properties

Compound Namemethyl 2-[[6-[(4R)-4-[5-[bis(4-methoxyphenyl)sulfamoyl]-3-nitro-2-(oxan-4-ylmethylamino)phenoxy]pentoxy]-1H-pyrrolo[2,3-b]pyridin-5-yl]oxy]-4-fluorobenzoate
PubChem CID166522689
Molecular FormulaC46H48FN5O12S
Molecular Weight913.98 g/mol
Exact Mass913.30
IUPAC Namemethyl 2-[[6-[(4R)-4-[5-[bis(4-methoxyphenyl)sulfamoyl]-3-nitro-2-(oxan-4-ylmethylamino)phenoxy]pentoxy]-1H-pyrrolo[2,3-b]pyridin-5-yl]oxy]-4-fluorobenzoate
SMILESCOC(=O)c1ccc(F)cc1Oc1cc2cc[nH]c2nc1OCCC[C@@H](C)Oc1cc(S(=O)(=O)N(c2ccc(OC)cc2)c2ccc(OC)cc2)cc([N+](=O)[O-])c1NCC1CCOCC1
InChIInChI=1S/C46H48FN5O12S/c1-29(6-5-21-62-45-42(24-31-17-20-48-44(31)50-45)64-40-25-32(47)7-16-38(40)46(53)60-4)63-41-27-37(26-39(52(54)55)43(41)49-28-30-18-22-61-23-19-30)65(56,57)51(33-8-12-35(58-2)13-9-33)34-10-14-36(59-3)15-11-34/h7-17,20,24-27,29-30,49H,5-6,18-19,21-23,28H2,1-4H3,(H,48,50)/t29-/m1/s1
InChIKeyKGIIHCXBEUHENC-GDLZYMKVSA-N
XLogP9.20
TPSA202.91 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds20
Heavy Atoms65
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500913.98
LogP ≤ 59.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze methyl 2-[[6-[(4R)-4-[5-[bis(4-methoxyphenyl)sulfamoyl]-3-nitro-2-(oxan-4-ylmethylamino)phenoxy]pentoxy]-1H-pyrrolo[2,3-b]pyridin-5-yl]oxy]-4-fluorobenzoate with MolForge

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Related Compounds

methyl 2-[[6-[[(1S,2S)-2-[[5-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-2-[[(2S)-1,4-dioxan-2-yl]methylamino]-3-nitrophenoxy]methyl]cyclopropyl]methoxy]-1H-pyrrolo[2,3-b]pyridin-5-yl]oxy]-4-fluorobenzoate
CID 166522734
tert-butyl 4-[4-[2-[3-nitro-4-(oxan-4-ylmethylamino)phenyl]sulfonylacetyl]-3-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)phenyl]piperazine-1-carboxylate
CID 163637661
4-[[4-[2-(2-cyclopropylphenyl)pyrrolidin-1-yl]cyclohexyl]-methylamino]-N-[3-nitro-4-(oxan-4-ylmethylamino)phenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide
CID 155600371
4-methyl-N-[3-nitro-4-(oxan-4-ylmethylamino)phenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-ylmethyl)benzamide
CID 162475349
methyl 4-fluoro-2-[(6-nitro-3-pyridinyl)oxy]benzoate
CID 67226297
4-[4-[2-[2-[2-(dimethylamino)ethoxy]phenyl]pyrrolidin-1-yl]phenyl]-N-[3-nitro-4-(oxan-4-ylmethylamino)phenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide
CID 155600831
methyl 4-fluoro-2-[(6-fluoro-1H-indol-5-yl)oxy]benzoate
CID 67228187
1-[4-(diethylamino)-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)phenyl]-2-[3-nitro-4-[2-(oxan-4-yl)ethyl]phenyl]sulfonylethanone;[2-(3-fluoro-1-bicyclo[1.1.1]pentanyl)-4,4-dimethylcyclohexen-1-yl]methanamine
CID 162008476
4-[2-[2-(5-fluoro-2-propan-2-ylphenyl)-4-[(4-methoxyphenyl)methyl]piperazin-1-yl]-7-azaspiro[3.5]nonan-7-yl]-N-[4-[(4-hydroxy-4-methylcyclohexyl)methylamino]-3-nitrophenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide
CID 168755607
4-[[(2S)-1,4-dioxan-2-yl]methylamino]-3-hydroxy-N,N-bis[(4-methoxyphenyl)methyl]-5-nitrobenzenesulfonamide
CID 166522715
4-[4-[4-chloro-2-(2-cyclopropylphenyl)pyrrolidin-1-yl]phenyl]-N-[3-nitro-4-(oxan-4-ylmethylamino)phenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide
CID 155600935
4-[4-[[(3R)-2-(2-methylpropanoyl)-3,4-dihydro-1H-isoquinolin-3-yl]methyl]piperazin-1-yl]-N-[3-nitro-4-(oxan-4-ylmethylamino)phenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide
CID 165172347

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[6-[(4R)-4-[5-[bis(4-methoxyphenyl)sulfamoyl]-3-nitro-2-(oxan-4-ylmethylamino)phenoxy]pentoxy]-1H-pyrrolo[2,3-b]pyridin-5-yl]oxy]-4-fluorobenzoate?
The IUPAC name of methyl 2-[[6-[(4R)-4-[5-[bis(4-methoxyphenyl)sulfamoyl]-3-nitro-2-(oxan-4-ylmethylamino)phenoxy]pentoxy]-1H-pyrrolo[2,3-b]pyridin-5-yl]oxy]-4-fluorobenzoate (CID 166522689) is methyl 2-[[6-[(4R)-4-[5-[bis(4-methoxyphenyl)sulfamoyl]-3-nitro-2-(oxan-4-ylmethylamino)phenoxy]pentoxy]-1H-pyrrolo[2,3-b]pyridin-5-yl]oxy]-4-fluorobenzoate.
What is the SMILES notation for methyl 2-[[6-[(4R)-4-[5-[bis(4-methoxyphenyl)sulfamoyl]-3-nitro-2-(oxan-4-ylmethylamino)phenoxy]pentoxy]-1H-pyrrolo[2,3-b]pyridin-5-yl]oxy]-4-fluorobenzoate?
The canonical SMILES for methyl 2-[[6-[(4R)-4-[5-[bis(4-methoxyphenyl)sulfamoyl]-3-nitro-2-(oxan-4-ylmethylamino)phenoxy]pentoxy]-1H-pyrrolo[2,3-b]pyridin-5-yl]oxy]-4-fluorobenzoate is COC(=O)c1ccc(F)cc1Oc1cc2cc[nH]c2nc1OCCC[C@@H](C)Oc1cc(S(=O)(=O)N(c2ccc(OC)cc2)c2ccc(OC)cc2)cc([N+](=O)[O-])c1NCC1CCOCC1.
What is the InChIKey of methyl 2-[[6-[(4R)-4-[5-[bis(4-methoxyphenyl)sulfamoyl]-3-nitro-2-(oxan-4-ylmethylamino)phenoxy]pentoxy]-1H-pyrrolo[2,3-b]pyridin-5-yl]oxy]-4-fluorobenzoate?
The InChIKey is KGIIHCXBEUHENC-GDLZYMKVSA-N. The full InChI is InChI=1S/C46H48FN5O12S/c1-29(6-5-21-62-45-42(24-31-17-20-48-44(31)50-45)64-40-25-32(47)7-16-38(40)46(53)60-4)63-41-27-37(26-39(52(54)55)43(41)49-28-30-18-22-61-23-19-30)65(56,57)51(33-8-12-35(58-2)13-9-33)34-10-14-36(59-3)15-11-34/h7-17,20,24-27,29-30,49H,5-6,18-19,21-23,28H2,1-4H3,(H,48,50)/t29-/m1/s1.
What are the key properties of methyl 2-[[6-[(4R)-4-[5-[bis(4-methoxyphenyl)sulfamoyl]-3-nitro-2-(oxan-4-ylmethylamino)phenoxy]pentoxy]-1H-pyrrolo[2,3-b]pyridin-5-yl]oxy]-4-fluorobenzoate?
methyl 2-[[6-[(4R)-4-[5-[bis(4-methoxyphenyl)sulfamoyl]-3-nitro-2-(oxan-4-ylmethylamino)phenoxy]pentoxy]-1H-pyrrolo[2,3-b]pyridin-5-yl]oxy]-4-fluorobenzoate has a molecular weight of 913.98 g/mol, XLogP of 9.20, 20 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[6-[(4R)-4-[5-[bis(4-methoxyphenyl)sulfamoyl]-3-nitro-2-(oxan-4-ylmethylamino)phenoxy]pentoxy]-1H-pyrrolo[2,3-b]pyridin-5-yl]oxy]-4-fluorobenzoate is sourced from PubChem (CID 166522689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).