5-[2-[2-amino-4-(1-methyl-4-oxo-6,7-dihydro-5H-pyrrolo[3,2-c]pyridin-2-yl)pyrimidin-5-yl]ethynyl]-N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-2,3-dihydroindole-1-carboxamide

C37H38F3N9O2 — CID 75201477

IUPAC5-[2-[2-amino-4-(1-methyl-4-oxo-6,7-dihydro-5H-pyrrolo[3,2-c]pyridin-2-yl)pyrimidin-5-yl]ethynyl]-N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-2,3-dihydroindole-1-carboxamide
SMILESCCN1CCN(Cc2ccc(NC(=O)N3CCc4cc(C#Cc5cnc(N)nc5-c5cc6c(n5C)CCNC6=O)ccc43)cc2C(F)(F)F)CC1
InChIInChI=1S/C37H38F3N9O2/c1-3-47-14-16-48(17-15-47)22-26-7-8-27(19-29(26)37(38,39)40)44-36(51)49-13-11-24-18-23(5-9-30(24)49)4-6-25-21-43-35(41)45-33(25)32-20-28-31(46(32)2)10-12-42-34(28)50/h5,7-9,18-21H,3,10-17,22H2,1-2H3,(H,42,50)(H,44,51)(H2,41,43,45)
InChIKeyNKFQNCKHCSBYEZ-UHFFFAOYSA-N
MW697.77 g/mol
LogP4.50
Rot. Bonds5

About 5-[2-[2-amino-4-(1-methyl-4-oxo-6,7-dihydro-5H-pyrrolo[3,2-c]pyridin-2-yl)pyrimidin-5-yl]ethynyl]-N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-2,3-dihydroindole-1-carboxamide

5-[2-[2-amino-4-(1-methyl-4-oxo-6,7-dihydro-5H-pyrrolo[3,2-c]pyridin-2-yl)pyrimidin-5-yl]ethynyl]-N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-2,3-dihydroindole-1-carboxamide (PubChem CID 75201477) has the molecular formula C37H38F3N9O2 and a molecular weight of 697.77 g/mol. Its IUPAC name is 5-[2-[2-amino-4-(1-methyl-4-oxo-6,7-dihydro-5H-pyrrolo[3,2-c]pyridin-2-yl)pyrimidin-5-yl]ethynyl]-N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-2,3-dihydroindole-1-carboxamide.

Molecular Properties

Compound Name5-[2-[2-amino-4-(1-methyl-4-oxo-6,7-dihydro-5H-pyrrolo[3,2-c]pyridin-2-yl)pyrimidin-5-yl]ethynyl]-N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-2,3-dihydroindole-1-carboxamide
PubChem CID75201477
Molecular FormulaC37H38F3N9O2
Molecular Weight697.77 g/mol
Exact Mass697.31
IUPAC Name5-[2-[2-amino-4-(1-methyl-4-oxo-6,7-dihydro-5H-pyrrolo[3,2-c]pyridin-2-yl)pyrimidin-5-yl]ethynyl]-N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-2,3-dihydroindole-1-carboxamide
SMILESCCN1CCN(Cc2ccc(NC(=O)N3CCc4cc(C#Cc5cnc(N)nc5-c5cc6c(n5C)CCNC6=O)ccc43)cc2C(F)(F)F)CC1
InChIInChI=1S/C37H38F3N9O2/c1-3-47-14-16-48(17-15-47)22-26-7-8-27(19-29(26)37(38,39)40)44-36(51)49-13-11-24-18-23(5-9-30(24)49)4-6-25-21-43-35(41)45-33(25)32-20-28-31(46(32)2)10-12-42-34(28)50/h5,7-9,18-21H,3,10-17,22H2,1-2H3,(H,42,50)(H,44,51)(H2,41,43,45)
InChIKeyNKFQNCKHCSBYEZ-UHFFFAOYSA-N
XLogP4.50
TPSA124.65 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms51
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500697.77
LogP ≤ 54.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 5-[2-[2-amino-4-(1-methyl-4-oxo-6,7-dihydro-5H-pyrrolo[3,2-c]pyridin-2-yl)pyrimidin-5-yl]ethynyl]-N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-2,3-dihydroindole-1-carboxamide with MolForge

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Related Compounds

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CID 163196379

Frequently Asked Questions

What is the IUPAC name of 5-[2-[2-amino-4-(1-methyl-4-oxo-6,7-dihydro-5H-pyrrolo[3,2-c]pyridin-2-yl)pyrimidin-5-yl]ethynyl]-N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-2,3-dihydroindole-1-carboxamide?
The IUPAC name of 5-[2-[2-amino-4-(1-methyl-4-oxo-6,7-dihydro-5H-pyrrolo[3,2-c]pyridin-2-yl)pyrimidin-5-yl]ethynyl]-N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-2,3-dihydroindole-1-carboxamide (CID 75201477) is 5-[2-[2-amino-4-(1-methyl-4-oxo-6,7-dihydro-5H-pyrrolo[3,2-c]pyridin-2-yl)pyrimidin-5-yl]ethynyl]-N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-2,3-dihydroindole-1-carboxamide.
What is the SMILES notation for 5-[2-[2-amino-4-(1-methyl-4-oxo-6,7-dihydro-5H-pyrrolo[3,2-c]pyridin-2-yl)pyrimidin-5-yl]ethynyl]-N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-2,3-dihydroindole-1-carboxamide?
The canonical SMILES for 5-[2-[2-amino-4-(1-methyl-4-oxo-6,7-dihydro-5H-pyrrolo[3,2-c]pyridin-2-yl)pyrimidin-5-yl]ethynyl]-N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-2,3-dihydroindole-1-carboxamide is CCN1CCN(Cc2ccc(NC(=O)N3CCc4cc(C#Cc5cnc(N)nc5-c5cc6c(n5C)CCNC6=O)ccc43)cc2C(F)(F)F)CC1.
What is the InChIKey of 5-[2-[2-amino-4-(1-methyl-4-oxo-6,7-dihydro-5H-pyrrolo[3,2-c]pyridin-2-yl)pyrimidin-5-yl]ethynyl]-N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-2,3-dihydroindole-1-carboxamide?
The InChIKey is NKFQNCKHCSBYEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H38F3N9O2/c1-3-47-14-16-48(17-15-47)22-26-7-8-27(19-29(26)37(38,39)40)44-36(51)49-13-11-24-18-23(5-9-30(24)49)4-6-25-21-43-35(41)45-33(25)32-20-28-31(46(32)2)10-12-42-34(28)50/h5,7-9,18-21H,3,10-17,22H2,1-2H3,(H,42,50)(H,44,51)(H2,41,43,45).
What are the key properties of 5-[2-[2-amino-4-(1-methyl-4-oxo-6,7-dihydro-5H-pyrrolo[3,2-c]pyridin-2-yl)pyrimidin-5-yl]ethynyl]-N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-2,3-dihydroindole-1-carboxamide?
5-[2-[2-amino-4-(1-methyl-4-oxo-6,7-dihydro-5H-pyrrolo[3,2-c]pyridin-2-yl)pyrimidin-5-yl]ethynyl]-N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-2,3-dihydroindole-1-carboxamide has a molecular weight of 697.77 g/mol, XLogP of 4.50, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[2-amino-4-(1-methyl-4-oxo-6,7-dihydro-5H-pyrrolo[3,2-c]pyridin-2-yl)pyrimidin-5-yl]ethynyl]-N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-2,3-dihydroindole-1-carboxamide is sourced from PubChem (CID 75201477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).