2-[2-amino-5-[2-[3-[[3-(4-ethylpiperazine-1-carbonyl)-5-(trifluoromethyl)phenyl]carbamoylamino]phenyl]ethynyl]pyrimidin-4-yl]-1-methyl-4-oxo-6,7-dihydropyrrolo[3,2-c]pyridine-5-carboxylic acid

C36H34F3N9O5 — CID 154440475

IUPAC2-[2-amino-5-[2-[3-[[3-(4-ethylpiperazine-1-carbonyl)-5-(trifluoromethyl)phenyl]carbamoylamino]phenyl]ethynyl]pyrimidin-4-yl]-1-methyl-4-oxo-6,7-dihydropyrrolo[3,2-c]pyridine-5-carboxylic acid
SMILESCCN1CCN(C(=O)c2cc(NC(=O)Nc3cccc(C#Cc4cnc(N)nc4-c4cc5c(n4C)CCN(C(=O)O)C5=O)c3)cc(C(F)(F)F)c2)CC1
InChIInChI=1S/C36H34F3N9O5/c1-3-46-11-13-47(14-12-46)31(49)23-16-24(36(37,38)39)18-26(17-23)43-34(51)42-25-6-4-5-21(15-25)7-8-22-20-41-33(40)44-30(22)29-19-27-28(45(29)2)9-10-48(32(27)50)35(52)53/h4-6,15-20H,3,9-14H2,1-2H3,(H,52,53)(H2,40,41,44)(H2,42,43,51)
InChIKeyGVNBOONVOKQPIU-UHFFFAOYSA-N
MW729.72 g/mol
LogP4.58
Rot. Bonds5

About 2-[2-amino-5-[2-[3-[[3-(4-ethylpiperazine-1-carbonyl)-5-(trifluoromethyl)phenyl]carbamoylamino]phenyl]ethynyl]pyrimidin-4-yl]-1-methyl-4-oxo-6,7-dihydropyrrolo[3,2-c]pyridine-5-carboxylic acid

2-[2-amino-5-[2-[3-[[3-(4-ethylpiperazine-1-carbonyl)-5-(trifluoromethyl)phenyl]carbamoylamino]phenyl]ethynyl]pyrimidin-4-yl]-1-methyl-4-oxo-6,7-dihydropyrrolo[3,2-c]pyridine-5-carboxylic acid (PubChem CID 154440475) has the molecular formula C36H34F3N9O5 and a molecular weight of 729.72 g/mol. Its IUPAC name is 2-[2-amino-5-[2-[3-[[3-(4-ethylpiperazine-1-carbonyl)-5-(trifluoromethyl)phenyl]carbamoylamino]phenyl]ethynyl]pyrimidin-4-yl]-1-methyl-4-oxo-6,7-dihydropyrrolo[3,2-c]pyridine-5-carboxylic acid.

Molecular Properties

Compound Name2-[2-amino-5-[2-[3-[[3-(4-ethylpiperazine-1-carbonyl)-5-(trifluoromethyl)phenyl]carbamoylamino]phenyl]ethynyl]pyrimidin-4-yl]-1-methyl-4-oxo-6,7-dihydropyrrolo[3,2-c]pyridine-5-carboxylic acid
PubChem CID154440475
Molecular FormulaC36H34F3N9O5
Molecular Weight729.72 g/mol
Exact Mass729.26
IUPAC Name2-[2-amino-5-[2-[3-[[3-(4-ethylpiperazine-1-carbonyl)-5-(trifluoromethyl)phenyl]carbamoylamino]phenyl]ethynyl]pyrimidin-4-yl]-1-methyl-4-oxo-6,7-dihydropyrrolo[3,2-c]pyridine-5-carboxylic acid
SMILESCCN1CCN(C(=O)c2cc(NC(=O)Nc3cccc(C#Cc4cnc(N)nc4-c4cc5c(n4C)CCN(C(=O)O)C5=O)c3)cc(C(F)(F)F)c2)CC1
InChIInChI=1S/C36H34F3N9O5/c1-3-46-11-13-47(14-12-46)31(49)23-16-24(36(37,38)39)18-26(17-23)43-34(51)42-25-6-4-5-21(15-25)7-8-22-20-41-33(40)44-30(22)29-19-27-28(45(29)2)9-10-48(32(27)50)35(52)53/h4-6,15-20H,3,9-14H2,1-2H3,(H,52,53)(H2,40,41,44)(H2,42,43,51)
InChIKeyGVNBOONVOKQPIU-UHFFFAOYSA-N
XLogP4.58
TPSA179.02 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms53
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500729.72
LogP ≤ 54.58
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 2-[2-amino-5-[2-[3-[[3-(4-ethylpiperazine-1-carbonyl)-5-(trifluoromethyl)phenyl]carbamoylamino]phenyl]ethynyl]pyrimidin-4-yl]-1-methyl-4-oxo-6,7-dihydropyrrolo[3,2-c]pyridine-5-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[2-amino-5-[2-[3-[[3-(4-ethylpiperazine-1-carbonyl)-5-(trifluoromethyl)phenyl]carbamoylamino]phenyl]ethynyl]pyrimidin-4-yl]-1-methyl-4-oxo-6,7-dihydropyrrolo[3,2-c]pyridine-5-carboxylic acid?
The IUPAC name of 2-[2-amino-5-[2-[3-[[3-(4-ethylpiperazine-1-carbonyl)-5-(trifluoromethyl)phenyl]carbamoylamino]phenyl]ethynyl]pyrimidin-4-yl]-1-methyl-4-oxo-6,7-dihydropyrrolo[3,2-c]pyridine-5-carboxylic acid (CID 154440475) is 2-[2-amino-5-[2-[3-[[3-(4-ethylpiperazine-1-carbonyl)-5-(trifluoromethyl)phenyl]carbamoylamino]phenyl]ethynyl]pyrimidin-4-yl]-1-methyl-4-oxo-6,7-dihydropyrrolo[3,2-c]pyridine-5-carboxylic acid.
What is the SMILES notation for 2-[2-amino-5-[2-[3-[[3-(4-ethylpiperazine-1-carbonyl)-5-(trifluoromethyl)phenyl]carbamoylamino]phenyl]ethynyl]pyrimidin-4-yl]-1-methyl-4-oxo-6,7-dihydropyrrolo[3,2-c]pyridine-5-carboxylic acid?
The canonical SMILES for 2-[2-amino-5-[2-[3-[[3-(4-ethylpiperazine-1-carbonyl)-5-(trifluoromethyl)phenyl]carbamoylamino]phenyl]ethynyl]pyrimidin-4-yl]-1-methyl-4-oxo-6,7-dihydropyrrolo[3,2-c]pyridine-5-carboxylic acid is CCN1CCN(C(=O)c2cc(NC(=O)Nc3cccc(C#Cc4cnc(N)nc4-c4cc5c(n4C)CCN(C(=O)O)C5=O)c3)cc(C(F)(F)F)c2)CC1.
What is the InChIKey of 2-[2-amino-5-[2-[3-[[3-(4-ethylpiperazine-1-carbonyl)-5-(trifluoromethyl)phenyl]carbamoylamino]phenyl]ethynyl]pyrimidin-4-yl]-1-methyl-4-oxo-6,7-dihydropyrrolo[3,2-c]pyridine-5-carboxylic acid?
The InChIKey is GVNBOONVOKQPIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H34F3N9O5/c1-3-46-11-13-47(14-12-46)31(49)23-16-24(36(37,38)39)18-26(17-23)43-34(51)42-25-6-4-5-21(15-25)7-8-22-20-41-33(40)44-30(22)29-19-27-28(45(29)2)9-10-48(32(27)50)35(52)53/h4-6,15-20H,3,9-14H2,1-2H3,(H,52,53)(H2,40,41,44)(H2,42,43,51).
What are the key properties of 2-[2-amino-5-[2-[3-[[3-(4-ethylpiperazine-1-carbonyl)-5-(trifluoromethyl)phenyl]carbamoylamino]phenyl]ethynyl]pyrimidin-4-yl]-1-methyl-4-oxo-6,7-dihydropyrrolo[3,2-c]pyridine-5-carboxylic acid?
2-[2-amino-5-[2-[3-[[3-(4-ethylpiperazine-1-carbonyl)-5-(trifluoromethyl)phenyl]carbamoylamino]phenyl]ethynyl]pyrimidin-4-yl]-1-methyl-4-oxo-6,7-dihydropyrrolo[3,2-c]pyridine-5-carboxylic acid has a molecular weight of 729.72 g/mol, XLogP of 4.58, 5 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-amino-5-[2-[3-[[3-(4-ethylpiperazine-1-carbonyl)-5-(trifluoromethyl)phenyl]carbamoylamino]phenyl]ethynyl]pyrimidin-4-yl]-1-methyl-4-oxo-6,7-dihydropyrrolo[3,2-c]pyridine-5-carboxylic acid is sourced from PubChem (CID 154440475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).