methyl 1-[4-[[4-morpholin-4-yl-3-(trifluoromethyl)benzoyl]amino]phenyl]pyrrolo[3,2-b]pyridine-5-carboxylate

C27H23F3N4O4 — CID 46224238

IUPACmethyl 1-[4-[[4-morpholin-4-yl-3-(trifluoromethyl)benzoyl]amino]phenyl]pyrrolo[3,2-b]pyridine-5-carboxylate
SMILESCOC(=O)c1ccc2c(ccn2-c2ccc(NC(=O)c3ccc(N4CCOCC4)c(C(F)(F)F)c3)cc2)n1
InChIInChI=1S/C27H23F3N4O4/c1-37-26(36)22-7-9-24-21(32-22)10-11-34(24)19-5-3-18(4-6-19)31-25(35)17-2-8-23(20(16-17)27(28,29)30)33-12-14-38-15-13-33/h2-11,16H,12-15H2,1H3,(H,31,35)
InChIKeyGASVMTAPBMMZPL-UHFFFAOYSA-N
MW524.50 g/mol
LogP4.92
Rot. Bonds5

About methyl 1-[4-[[4-morpholin-4-yl-3-(trifluoromethyl)benzoyl]amino]phenyl]pyrrolo[3,2-b]pyridine-5-carboxylate

methyl 1-[4-[[4-morpholin-4-yl-3-(trifluoromethyl)benzoyl]amino]phenyl]pyrrolo[3,2-b]pyridine-5-carboxylate (PubChem CID 46224238) has the molecular formula C27H23F3N4O4 and a molecular weight of 524.50 g/mol. Its IUPAC name is methyl 1-[4-[[4-morpholin-4-yl-3-(trifluoromethyl)benzoyl]amino]phenyl]pyrrolo[3,2-b]pyridine-5-carboxylate.

Molecular Properties

Compound Namemethyl 1-[4-[[4-morpholin-4-yl-3-(trifluoromethyl)benzoyl]amino]phenyl]pyrrolo[3,2-b]pyridine-5-carboxylate
PubChem CID46224238
Molecular FormulaC27H23F3N4O4
Molecular Weight524.50 g/mol
Exact Mass524.17
IUPAC Namemethyl 1-[4-[[4-morpholin-4-yl-3-(trifluoromethyl)benzoyl]amino]phenyl]pyrrolo[3,2-b]pyridine-5-carboxylate
SMILESCOC(=O)c1ccc2c(ccn2-c2ccc(NC(=O)c3ccc(N4CCOCC4)c(C(F)(F)F)c3)cc2)n1
InChIInChI=1S/C27H23F3N4O4/c1-37-26(36)22-7-9-24-21(32-22)10-11-34(24)19-5-3-18(4-6-19)31-25(35)17-2-8-23(20(16-17)27(28,29)30)33-12-14-38-15-13-33/h2-11,16H,12-15H2,1H3,(H,31,35)
InChIKeyGASVMTAPBMMZPL-UHFFFAOYSA-N
XLogP4.92
TPSA85.69 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.50
LogP ≤ 54.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze methyl 1-[4-[[4-morpholin-4-yl-3-(trifluoromethyl)benzoyl]amino]phenyl]pyrrolo[3,2-b]pyridine-5-carboxylate with MolForge

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Related Compounds

N-[4-(4-aminopyrrolo[3,2-c]pyridin-1-yl)phenyl]-4-morpholin-4-yl-3-(trifluoromethyl)benzamide
CID 53375899
methyl 1-[3-[[4-chloro-3-(trifluoromethyl)benzoyl]amino]phenyl]pyrrolo[3,2-b]pyridine-5-carboxylate
CID 46224192
6-[5-[[4-morpholin-4-yl-3-(trifluoromethyl)benzoyl]amino]indol-1-yl]pyridine-2-carboxamide
CID 164889105
N-[4-(6,7-dimethoxy-2-methylquinolin-3-yl)oxyphenyl]-4-morpholin-4-yl-3-(trifluoromethyl)benzamide
CID 155809874
N-[3-(4-benzamidopyrrolo[3,2-c]pyridin-1-yl)phenyl]-4-morpholin-4-yl-3-(trifluoromethyl)benzamide
CID 46890251
4-morpholin-4-yl-3-(trifluoromethyl)benzohydrazide
CID 146425073
N-(4-morpholin-4-ylphenyl)-3,5-bis(trifluoromethyl)benzamide
CID 2565226
methyl N-[3-[(4-morpholin-4-ylphenyl)carbamoyl]-5-(trifluoromethyl)phenyl]carbamate
CID 167841855
3-methoxy-N-[4-morpholin-4-yl-3-(trifluoromethyl)phenyl]-4-[2-nitro-4-(trifluoromethyl)phenoxy]benzamide
CID 16761441
tert-butyl N-[4-[(3-fluoro-4-morpholin-4-ylphenyl)carbamoyl]phenyl]carbamate
CID 56500216
N-(4-methoxyphenyl)-4-morpholin-4-yl-3-nitrobenzamide
CID 2964862
3-fluoro-4-methyl-N-(4-morpholin-4-ylphenyl)benzamide
CID 17467075

Frequently Asked Questions

What is the IUPAC name of methyl 1-[4-[[4-morpholin-4-yl-3-(trifluoromethyl)benzoyl]amino]phenyl]pyrrolo[3,2-b]pyridine-5-carboxylate?
The IUPAC name of methyl 1-[4-[[4-morpholin-4-yl-3-(trifluoromethyl)benzoyl]amino]phenyl]pyrrolo[3,2-b]pyridine-5-carboxylate (CID 46224238) is methyl 1-[4-[[4-morpholin-4-yl-3-(trifluoromethyl)benzoyl]amino]phenyl]pyrrolo[3,2-b]pyridine-5-carboxylate.
What is the SMILES notation for methyl 1-[4-[[4-morpholin-4-yl-3-(trifluoromethyl)benzoyl]amino]phenyl]pyrrolo[3,2-b]pyridine-5-carboxylate?
The canonical SMILES for methyl 1-[4-[[4-morpholin-4-yl-3-(trifluoromethyl)benzoyl]amino]phenyl]pyrrolo[3,2-b]pyridine-5-carboxylate is COC(=O)c1ccc2c(ccn2-c2ccc(NC(=O)c3ccc(N4CCOCC4)c(C(F)(F)F)c3)cc2)n1.
What is the InChIKey of methyl 1-[4-[[4-morpholin-4-yl-3-(trifluoromethyl)benzoyl]amino]phenyl]pyrrolo[3,2-b]pyridine-5-carboxylate?
The InChIKey is GASVMTAPBMMZPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23F3N4O4/c1-37-26(36)22-7-9-24-21(32-22)10-11-34(24)19-5-3-18(4-6-19)31-25(35)17-2-8-23(20(16-17)27(28,29)30)33-12-14-38-15-13-33/h2-11,16H,12-15H2,1H3,(H,31,35).
What are the key properties of methyl 1-[4-[[4-morpholin-4-yl-3-(trifluoromethyl)benzoyl]amino]phenyl]pyrrolo[3,2-b]pyridine-5-carboxylate?
methyl 1-[4-[[4-morpholin-4-yl-3-(trifluoromethyl)benzoyl]amino]phenyl]pyrrolo[3,2-b]pyridine-5-carboxylate has a molecular weight of 524.50 g/mol, XLogP of 4.92, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[4-[[4-morpholin-4-yl-3-(trifluoromethyl)benzoyl]amino]phenyl]pyrrolo[3,2-b]pyridine-5-carboxylate is sourced from PubChem (CID 46224238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).