methyl 5-[[2-methyl-5-[[5-(trifluoromethyl)pyridine-3-carbonyl]amino]phenyl]methylamino]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

C24H20F3N5O3 — CID 76903082

IUPACmethyl 5-[[2-methyl-5-[[5-(trifluoromethyl)pyridine-3-carbonyl]amino]phenyl]methylamino]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
SMILESCOC(=O)c1cc2cc(NCc3cc(NC(=O)c4cncc(C(F)(F)F)c4)ccc3C)cnc2[nH]1
InChIInChI=1S/C24H20F3N5O3/c1-13-3-4-18(31-22(33)16-5-17(11-28-9-16)24(25,26)27)7-15(13)10-29-19-6-14-8-20(23(34)35-2)32-21(14)30-12-19/h3-9,11-12,29H,10H2,1-2H3,(H,30,32)(H,31,33)
InChIKeyRPWWFNNAIHLDBO-UHFFFAOYSA-N
MW483.45 g/mol
LogP4.94
Rot. Bonds6

About methyl 5-[[2-methyl-5-[[5-(trifluoromethyl)pyridine-3-carbonyl]amino]phenyl]methylamino]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

methyl 5-[[2-methyl-5-[[5-(trifluoromethyl)pyridine-3-carbonyl]amino]phenyl]methylamino]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate (PubChem CID 76903082) has the molecular formula C24H20F3N5O3 and a molecular weight of 483.45 g/mol. Its IUPAC name is methyl 5-[[2-methyl-5-[[5-(trifluoromethyl)pyridine-3-carbonyl]amino]phenyl]methylamino]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-[[2-methyl-5-[[5-(trifluoromethyl)pyridine-3-carbonyl]amino]phenyl]methylamino]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
PubChem CID76903082
Molecular FormulaC24H20F3N5O3
Molecular Weight483.45 g/mol
Exact Mass483.15
IUPAC Namemethyl 5-[[2-methyl-5-[[5-(trifluoromethyl)pyridine-3-carbonyl]amino]phenyl]methylamino]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
SMILESCOC(=O)c1cc2cc(NCc3cc(NC(=O)c4cncc(C(F)(F)F)c4)ccc3C)cnc2[nH]1
InChIInChI=1S/C24H20F3N5O3/c1-13-3-4-18(31-22(33)16-5-17(11-28-9-16)24(25,26)27)7-15(13)10-29-19-6-14-8-20(23(34)35-2)32-21(14)30-12-19/h3-9,11-12,29H,10H2,1-2H3,(H,30,32)(H,31,33)
InChIKeyRPWWFNNAIHLDBO-UHFFFAOYSA-N
XLogP4.94
TPSA109.00 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.45
LogP ≤ 54.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze methyl 5-[[2-methyl-5-[[5-(trifluoromethyl)pyridine-3-carbonyl]amino]phenyl]methylamino]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate with MolForge

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Related Compounds

3-[4-(4-Methylpiperazin-1-Yl)phenyl]-9h-Pyrrolo[2,3-B:5,4-C']dipyridine-6-Carboxylic Acid
CID 58266559
5-[[[2-methyl-5-[[3-(4-methyl-1H-imidazol-1-yl)-5-(trifluoromethyl)benzoyl]amino]phenyl]methyl]amino]-1H-pyrrolo[2,3-b]pyridine-2-carboxylicacid,methylester
CID 68796885
Methyl 5-[2-[5-(4-[[3-(dimethylamino)pyrrolidin-1-yl]methyl]-3-(trifluoromethyl)benzamido)-2-methylphenyl]ethyl]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
CID 58564713
Methyl 5-[5-(4-[[3-(dimethylamino)pyrrolidin-1-yl]methyl]-3-(trifluoromethyl)benzamido)-2-methylbenzamido]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
CID 68799169
methyl 5-[[5-(1H-indole-5-carbonylamino)-2-methylphenyl]methylamino]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
CID 76900625
methyl 5-[[2-methyl-5-[(5-methylpyridine-3-carbonyl)amino]phenyl]methylamino]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
CID 76903275
methyl 5-[[2-methyl-5-[(2-methylpyridine-4-carbonyl)amino]phenyl]methylamino]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
CID 76903460
methyl 5-[[5-[[4-[[3-(dimethylamino)pyrrolidin-1-yl]methyl]-3-(trifluoromethyl)benzoyl]amino]-2-methylphenyl]methylamino]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
CID 89891769
propan-2-yl 2-[4-(4-methylpiperazin-1-yl)phenyl]-3-[4-methyl-3-(prop-2-enoylamino)phenyl]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;2,2,2-trifluoroacetic acid
CID 146401401
methyl 2-[4-(4-methylpiperazin-1-yl)phenyl]-3-[4-methyl-3-(prop-2-enoylamino)phenyl]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;2,2,2-trifluoroacetic acid
CID 146401438
ethyl 4-[4-fluoro-3-(2-fluoroprop-2-enoylamino)phenyl]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate
CID 71571570
ethyl 4-{3-[(2-fluoroacryloyl)amino]phenyl}-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate
CID 71599414

Frequently Asked Questions

What is the IUPAC name of methyl 5-[[2-methyl-5-[[5-(trifluoromethyl)pyridine-3-carbonyl]amino]phenyl]methylamino]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate?
The IUPAC name of methyl 5-[[2-methyl-5-[[5-(trifluoromethyl)pyridine-3-carbonyl]amino]phenyl]methylamino]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate (CID 76903082) is methyl 5-[[2-methyl-5-[[5-(trifluoromethyl)pyridine-3-carbonyl]amino]phenyl]methylamino]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate.
What is the SMILES notation for methyl 5-[[2-methyl-5-[[5-(trifluoromethyl)pyridine-3-carbonyl]amino]phenyl]methylamino]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate?
The canonical SMILES for methyl 5-[[2-methyl-5-[[5-(trifluoromethyl)pyridine-3-carbonyl]amino]phenyl]methylamino]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate is COC(=O)c1cc2cc(NCc3cc(NC(=O)c4cncc(C(F)(F)F)c4)ccc3C)cnc2[nH]1.
What is the InChIKey of methyl 5-[[2-methyl-5-[[5-(trifluoromethyl)pyridine-3-carbonyl]amino]phenyl]methylamino]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate?
The InChIKey is RPWWFNNAIHLDBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20F3N5O3/c1-13-3-4-18(31-22(33)16-5-17(11-28-9-16)24(25,26)27)7-15(13)10-29-19-6-14-8-20(23(34)35-2)32-21(14)30-12-19/h3-9,11-12,29H,10H2,1-2H3,(H,30,32)(H,31,33).
What are the key properties of methyl 5-[[2-methyl-5-[[5-(trifluoromethyl)pyridine-3-carbonyl]amino]phenyl]methylamino]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate?
methyl 5-[[2-methyl-5-[[5-(trifluoromethyl)pyridine-3-carbonyl]amino]phenyl]methylamino]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate has a molecular weight of 483.45 g/mol, XLogP of 4.94, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[[2-methyl-5-[[5-(trifluoromethyl)pyridine-3-carbonyl]amino]phenyl]methylamino]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate is sourced from PubChem (CID 76903082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).