methyl 5-[[5-[[3-(dimethylamino)-5-(trifluoromethyl)benzoyl]amino]-2-methylphenyl]methylamino]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

C27H26F3N5O3 — CID 76901181

IUPACmethyl 5-[[5-[[3-(dimethylamino)-5-(trifluoromethyl)benzoyl]amino]-2-methylphenyl]methylamino]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
SMILESCOC(=O)c1cc2cc(NCc3cc(NC(=O)c4cc(N(C)C)cc(C(F)(F)F)c4)ccc3C)cnc2[nH]1
InChIInChI=1S/C27H26F3N5O3/c1-15-5-6-20(33-25(36)17-7-19(27(28,29)30)12-22(10-17)35(2)3)9-18(15)13-31-21-8-16-11-23(26(37)38-4)34-24(16)32-14-21/h5-12,14,31H,13H2,1-4H3,(H,32,34)(H,33,36)
InChIKeyZHHTZWLJAWTRCC-UHFFFAOYSA-N
MW525.53 g/mol
LogP5.61
Rot. Bonds7

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

methyl 5-[[5-[[3-(dimethylamino)-5-(trifluoromethyl)benzoyl]amino]-2-methylphenyl]methylamino]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate (PubChem CID 76901181) has the molecular formula C27H26F3N5O3 and a molecular weight of 525.53 g/mol. Its IUPAC name is methyl 5-[[5-[[3-(dimethylamino)-5-(trifluoromethyl)benzoyl]amino]-2-methylphenyl]methylamino]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-[[5-[[3-(dimethylamino)-5-(trifluoromethyl)benzoyl]amino]-2-methylphenyl]methylamino]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
PubChem CID76901181
Molecular FormulaC27H26F3N5O3
Molecular Weight525.53 g/mol
Exact Mass525.20
IUPAC Namemethyl 5-[[5-[[3-(dimethylamino)-5-(trifluoromethyl)benzoyl]amino]-2-methylphenyl]methylamino]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
SMILESCOC(=O)c1cc2cc(NCc3cc(NC(=O)c4cc(N(C)C)cc(C(F)(F)F)c4)ccc3C)cnc2[nH]1
InChIInChI=1S/C27H26F3N5O3/c1-15-5-6-20(33-25(36)17-7-19(27(28,29)30)12-22(10-17)35(2)3)9-18(15)13-31-21-8-16-11-23(26(37)38-4)34-24(16)32-14-21/h5-12,14,31H,13H2,1-4H3,(H,32,34)(H,33,36)
InChIKeyZHHTZWLJAWTRCC-UHFFFAOYSA-N
XLogP5.61
TPSA99.35 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.53
LogP ≤ 55.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 5-[[5-[[3-(dimethylamino)-5-(trifluoromethyl)benzoyl]amino]-2-methylphenyl]methylamino]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate?
The IUPAC name of methyl 5-[[5-[[3-(dimethylamino)-5-(trifluoromethyl)benzoyl]amino]-2-methylphenyl]methylamino]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate (CID 76901181) is methyl 5-[[5-[[3-(dimethylamino)-5-(trifluoromethyl)benzoyl]amino]-2-methylphenyl]methylamino]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate.
What is the SMILES notation for methyl 5-[[5-[[3-(dimethylamino)-5-(trifluoromethyl)benzoyl]amino]-2-methylphenyl]methylamino]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate?
The canonical SMILES for methyl 5-[[5-[[3-(dimethylamino)-5-(trifluoromethyl)benzoyl]amino]-2-methylphenyl]methylamino]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate is COC(=O)c1cc2cc(NCc3cc(NC(=O)c4cc(N(C)C)cc(C(F)(F)F)c4)ccc3C)cnc2[nH]1.
What is the InChIKey of methyl 5-[[5-[[3-(dimethylamino)-5-(trifluoromethyl)benzoyl]amino]-2-methylphenyl]methylamino]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate?
The InChIKey is ZHHTZWLJAWTRCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26F3N5O3/c1-15-5-6-20(33-25(36)17-7-19(27(28,29)30)12-22(10-17)35(2)3)9-18(15)13-31-21-8-16-11-23(26(37)38-4)34-24(16)32-14-21/h5-12,14,31H,13H2,1-4H3,(H,32,34)(H,33,36).
What are the key properties of methyl 5-[[5-[[3-(dimethylamino)-5-(trifluoromethyl)benzoyl]amino]-2-methylphenyl]methylamino]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate?
methyl 5-[[5-[[3-(dimethylamino)-5-(trifluoromethyl)benzoyl]amino]-2-methylphenyl]methylamino]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate has a molecular weight of 525.53 g/mol, XLogP of 5.61, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[[5-[[3-(dimethylamino)-5-(trifluoromethyl)benzoyl]amino]-2-methylphenyl]methylamino]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate is sourced from PubChem (CID 76901181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).