tert-butyl 2-[2-amino-5-[2-[1-[[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]-2,3-dihydroindol-5-yl]ethynyl]pyrimidin-4-yl]-1-methyl-4-oxo-6,7-dihydropyrrolo[3,2-c]pyridine-5-carboxylate

C42H46F3N9O4 — CID 118452005

IUPACtert-butyl 2-[2-amino-5-[2-[1-[[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]-2,3-dihydroindol-5-yl]ethynyl]pyrimidin-4-yl]-1-methyl-4-oxo-6,7-dihydropyrrolo[3,2-c]pyridine-5-carboxylate
SMILESCCN1CCN(Cc2ccc(NC(=O)N3CCc4cc(C#Cc5cnc(N)nc5-c5cc6c(n5C)CCN(C(=O)OC(C)(C)C)C6=O)ccc43)cc2C(F)(F)F)CC1
InChIInChI=1S/C42H46F3N9O4/c1-6-51-17-19-52(20-18-51)25-29-10-11-30(22-32(29)42(43,44)45)48-39(56)53-15-13-27-21-26(8-12-33(27)53)7-9-28-24-47-38(46)49-36(28)35-23-31-34(50(35)5)14-16-54(37(31)55)40(57)58-41(2,3)4/h8,10-12,21-24H,6,13-20,25H2,1-5H3,(H,48,56)(H2,46,47,49)
InChIKeyKANVVBVIIHLWMD-UHFFFAOYSA-N
MW797.88 g/mol
LogP6.15
Rot. Bonds5

About tert-butyl 2-[2-amino-5-[2-[1-[[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]-2,3-dihydroindol-5-yl]ethynyl]pyrimidin-4-yl]-1-methyl-4-oxo-6,7-dihydropyrrolo[3,2-c]pyridine-5-carboxylate

tert-butyl 2-[2-amino-5-[2-[1-[[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]-2,3-dihydroindol-5-yl]ethynyl]pyrimidin-4-yl]-1-methyl-4-oxo-6,7-dihydropyrrolo[3,2-c]pyridine-5-carboxylate (PubChem CID 118452005) has the molecular formula C42H46F3N9O4 and a molecular weight of 797.88 g/mol. Its IUPAC name is tert-butyl 2-[2-amino-5-[2-[1-[[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]-2,3-dihydroindol-5-yl]ethynyl]pyrimidin-4-yl]-1-methyl-4-oxo-6,7-dihydropyrrolo[3,2-c]pyridine-5-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[2-amino-5-[2-[1-[[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]-2,3-dihydroindol-5-yl]ethynyl]pyrimidin-4-yl]-1-methyl-4-oxo-6,7-dihydropyrrolo[3,2-c]pyridine-5-carboxylate
PubChem CID118452005
Molecular FormulaC42H46F3N9O4
Molecular Weight797.88 g/mol
Exact Mass797.36
IUPAC Nametert-butyl 2-[2-amino-5-[2-[1-[[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]-2,3-dihydroindol-5-yl]ethynyl]pyrimidin-4-yl]-1-methyl-4-oxo-6,7-dihydropyrrolo[3,2-c]pyridine-5-carboxylate
SMILESCCN1CCN(Cc2ccc(NC(=O)N3CCc4cc(C#Cc5cnc(N)nc5-c5cc6c(n5C)CCN(C(=O)OC(C)(C)C)C6=O)ccc43)cc2C(F)(F)F)CC1
InChIInChI=1S/C42H46F3N9O4/c1-6-51-17-19-52(20-18-51)25-29-10-11-30(22-32(29)42(43,44)45)48-39(56)53-15-13-27-21-26(8-12-33(27)53)7-9-28-24-47-38(46)49-36(28)35-23-31-34(50(35)5)14-16-54(37(31)55)40(57)58-41(2,3)4/h8,10-12,21-24H,6,13-20,25H2,1-5H3,(H,48,56)(H2,46,47,49)
InChIKeyKANVVBVIIHLWMD-UHFFFAOYSA-N
XLogP6.15
TPSA142.16 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500797.88
LogP ≤ 56.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze tert-butyl 2-[2-amino-5-[2-[1-[[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]-2,3-dihydroindol-5-yl]ethynyl]pyrimidin-4-yl]-1-methyl-4-oxo-6,7-dihydropyrrolo[3,2-c]pyridine-5-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[2-amino-5-[2-[1-[[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]-2,3-dihydroindol-5-yl]ethynyl]pyrimidin-4-yl]-1-methyl-4-oxo-6,7-dihydropyrrolo[3,2-c]pyridine-5-carboxylate?
The IUPAC name of tert-butyl 2-[2-amino-5-[2-[1-[[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]-2,3-dihydroindol-5-yl]ethynyl]pyrimidin-4-yl]-1-methyl-4-oxo-6,7-dihydropyrrolo[3,2-c]pyridine-5-carboxylate (CID 118452005) is tert-butyl 2-[2-amino-5-[2-[1-[[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]-2,3-dihydroindol-5-yl]ethynyl]pyrimidin-4-yl]-1-methyl-4-oxo-6,7-dihydropyrrolo[3,2-c]pyridine-5-carboxylate.
What is the SMILES notation for tert-butyl 2-[2-amino-5-[2-[1-[[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]-2,3-dihydroindol-5-yl]ethynyl]pyrimidin-4-yl]-1-methyl-4-oxo-6,7-dihydropyrrolo[3,2-c]pyridine-5-carboxylate?
The canonical SMILES for tert-butyl 2-[2-amino-5-[2-[1-[[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]-2,3-dihydroindol-5-yl]ethynyl]pyrimidin-4-yl]-1-methyl-4-oxo-6,7-dihydropyrrolo[3,2-c]pyridine-5-carboxylate is CCN1CCN(Cc2ccc(NC(=O)N3CCc4cc(C#Cc5cnc(N)nc5-c5cc6c(n5C)CCN(C(=O)OC(C)(C)C)C6=O)ccc43)cc2C(F)(F)F)CC1.
What is the InChIKey of tert-butyl 2-[2-amino-5-[2-[1-[[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]-2,3-dihydroindol-5-yl]ethynyl]pyrimidin-4-yl]-1-methyl-4-oxo-6,7-dihydropyrrolo[3,2-c]pyridine-5-carboxylate?
The InChIKey is KANVVBVIIHLWMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H46F3N9O4/c1-6-51-17-19-52(20-18-51)25-29-10-11-30(22-32(29)42(43,44)45)48-39(56)53-15-13-27-21-26(8-12-33(27)53)7-9-28-24-47-38(46)49-36(28)35-23-31-34(50(35)5)14-16-54(37(31)55)40(57)58-41(2,3)4/h8,10-12,21-24H,6,13-20,25H2,1-5H3,(H,48,56)(H2,46,47,49).
What are the key properties of tert-butyl 2-[2-amino-5-[2-[1-[[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]-2,3-dihydroindol-5-yl]ethynyl]pyrimidin-4-yl]-1-methyl-4-oxo-6,7-dihydropyrrolo[3,2-c]pyridine-5-carboxylate?
tert-butyl 2-[2-amino-5-[2-[1-[[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]-2,3-dihydroindol-5-yl]ethynyl]pyrimidin-4-yl]-1-methyl-4-oxo-6,7-dihydropyrrolo[3,2-c]pyridine-5-carboxylate has a molecular weight of 797.88 g/mol, XLogP of 6.15, 5 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[2-amino-5-[2-[1-[[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]-2,3-dihydroindol-5-yl]ethynyl]pyrimidin-4-yl]-1-methyl-4-oxo-6,7-dihydropyrrolo[3,2-c]pyridine-5-carboxylate is sourced from PubChem (CID 118452005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).