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

C36H37F3N8O2 — CID 75201423

IUPACN-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[2-[2-(methylamino)-4-(1-methyl-4-oxo-6,7-dihydro-5H-pyrrolo[3,2-c]pyridin-2-yl)pyrimidin-5-yl]ethynyl]benzamide
SMILESCCN1CCN(Cc2ccc(NC(=O)c3cccc(C#Cc4cnc(NC)nc4-c4cc5c(n4C)CCNC5=O)c3)cc2C(F)(F)F)CC1
InChIInChI=1S/C36H37F3N8O2/c1-4-46-14-16-47(17-15-46)22-26-10-11-27(19-29(26)36(37,38)39)43-33(48)24-7-5-6-23(18-24)8-9-25-21-42-35(40-2)44-32(25)31-20-28-30(45(31)3)12-13-41-34(28)49/h5-7,10-11,18-21H,4,12-17,22H2,1-3H3,(H,41,49)(H,43,48)(H,40,42,44)
InChIKeyMCXISFOWGQEKED-UHFFFAOYSA-N
MW670.74 g/mol
LogP4.62
Rot. Bonds7

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

N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[2-[2-(methylamino)-4-(1-methyl-4-oxo-6,7-dihydro-5H-pyrrolo[3,2-c]pyridin-2-yl)pyrimidin-5-yl]ethynyl]benzamide (PubChem CID 75201423) has the molecular formula C36H37F3N8O2 and a molecular weight of 670.74 g/mol. Its IUPAC name is N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[2-[2-(methylamino)-4-(1-methyl-4-oxo-6,7-dihydro-5H-pyrrolo[3,2-c]pyridin-2-yl)pyrimidin-5-yl]ethynyl]benzamide.

Molecular Properties

Compound NameN-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[2-[2-(methylamino)-4-(1-methyl-4-oxo-6,7-dihydro-5H-pyrrolo[3,2-c]pyridin-2-yl)pyrimidin-5-yl]ethynyl]benzamide
PubChem CID75201423
Molecular FormulaC36H37F3N8O2
Molecular Weight670.74 g/mol
Exact Mass670.30
IUPAC NameN-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[2-[2-(methylamino)-4-(1-methyl-4-oxo-6,7-dihydro-5H-pyrrolo[3,2-c]pyridin-2-yl)pyrimidin-5-yl]ethynyl]benzamide
SMILESCCN1CCN(Cc2ccc(NC(=O)c3cccc(C#Cc4cnc(NC)nc4-c4cc5c(n4C)CCNC5=O)c3)cc2C(F)(F)F)CC1
InChIInChI=1S/C36H37F3N8O2/c1-4-46-14-16-47(17-15-46)22-26-10-11-27(19-29(26)36(37,38)39)43-33(48)24-7-5-6-23(18-24)8-9-25-21-42-35(40-2)44-32(25)31-20-28-30(45(31)3)12-13-41-34(28)49/h5-7,10-11,18-21H,4,12-17,22H2,1-3H3,(H,41,49)(H,43,48)(H,40,42,44)
InChIKeyMCXISFOWGQEKED-UHFFFAOYSA-N
XLogP4.62
TPSA107.42 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms49
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500670.74
LogP ≤ 54.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[2-[2-(methylamino)-4-(1-methyl-4-oxo-6,7-dihydro-5H-pyrrolo[3,2-c]pyridin-2-yl)pyrimidin-5-yl]ethynyl]benzamide?
The IUPAC name of N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[2-[2-(methylamino)-4-(1-methyl-4-oxo-6,7-dihydro-5H-pyrrolo[3,2-c]pyridin-2-yl)pyrimidin-5-yl]ethynyl]benzamide (CID 75201423) is N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[2-[2-(methylamino)-4-(1-methyl-4-oxo-6,7-dihydro-5H-pyrrolo[3,2-c]pyridin-2-yl)pyrimidin-5-yl]ethynyl]benzamide.
What is the SMILES notation for N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[2-[2-(methylamino)-4-(1-methyl-4-oxo-6,7-dihydro-5H-pyrrolo[3,2-c]pyridin-2-yl)pyrimidin-5-yl]ethynyl]benzamide?
The canonical SMILES for N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[2-[2-(methylamino)-4-(1-methyl-4-oxo-6,7-dihydro-5H-pyrrolo[3,2-c]pyridin-2-yl)pyrimidin-5-yl]ethynyl]benzamide is CCN1CCN(Cc2ccc(NC(=O)c3cccc(C#Cc4cnc(NC)nc4-c4cc5c(n4C)CCNC5=O)c3)cc2C(F)(F)F)CC1.
What is the InChIKey of N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[2-[2-(methylamino)-4-(1-methyl-4-oxo-6,7-dihydro-5H-pyrrolo[3,2-c]pyridin-2-yl)pyrimidin-5-yl]ethynyl]benzamide?
The InChIKey is MCXISFOWGQEKED-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H37F3N8O2/c1-4-46-14-16-47(17-15-46)22-26-10-11-27(19-29(26)36(37,38)39)43-33(48)24-7-5-6-23(18-24)8-9-25-21-42-35(40-2)44-32(25)31-20-28-30(45(31)3)12-13-41-34(28)49/h5-7,10-11,18-21H,4,12-17,22H2,1-3H3,(H,41,49)(H,43,48)(H,40,42,44).
What are the key properties of N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[2-[2-(methylamino)-4-(1-methyl-4-oxo-6,7-dihydro-5H-pyrrolo[3,2-c]pyridin-2-yl)pyrimidin-5-yl]ethynyl]benzamide?
N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[2-[2-(methylamino)-4-(1-methyl-4-oxo-6,7-dihydro-5H-pyrrolo[3,2-c]pyridin-2-yl)pyrimidin-5-yl]ethynyl]benzamide has a molecular weight of 670.74 g/mol, XLogP of 4.62, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[2-[2-(methylamino)-4-(1-methyl-4-oxo-6,7-dihydro-5H-pyrrolo[3,2-c]pyridin-2-yl)pyrimidin-5-yl]ethynyl]benzamide is sourced from PubChem (CID 75201423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).