N-[5-[2-[4-[1-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)anilino]-1-oxopropan-2-yl]phenyl]ethynyl]-2-pyridinyl]cyclopropanecarboxamide

About N-[5-[2-[4-[1-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)anilino]-1-oxopropan-2-yl]phenyl]ethynyl]-2-pyridinyl]cyclopropanecarboxamide

N-[5-[2-[4-[1-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)anilino]-1-oxopropan-2-yl]phenyl]ethynyl]-2-pyridinyl]cyclopropanecarboxamide (PubChem CID 123373381) has the molecular formula C33H34F3N5O2 and a molecular weight of 589.66 g/mol. Its IUPAC name is N-[5-[2-[4-[1-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)anilino]-1-oxopropan-2-yl]phenyl]ethynyl]-2-pyridinyl]cyclopropanecarboxamide.

Molecular Properties

Compound Name	N-[5-[2-[4-[1-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)anilino]-1-oxopropan-2-yl]phenyl]ethynyl]-2-pyridinyl]cyclopropanecarboxamide
PubChem CID	123373381
Molecular Formula	C33H34F3N5O2
Molecular Weight	589.66 g/mol
Exact Mass	589.27
IUPAC Name	N-[5-[2-[4-[1-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)anilino]-1-oxopropan-2-yl]phenyl]ethynyl]-2-pyridinyl]cyclopropanecarboxamide
SMILES	CC(C(=O)Nc1ccc(CN2CCN(C)CC2)c(C(F)(F)F)c1)c1ccc(C#Cc2ccc(NC(=O)C3CC3)nc2)cc1
InChI	InChI=1S/C33H34F3N5O2/c1-22(25-8-5-23(6-9-25)3-4-24-7-14-30(37-20-24)39-32(43)26-10-11-26)31(42)38-28-13-12-27(29(19-28)33(34,35)36)21-41-17-15-40(2)16-18-41/h5-9,12-14,19-20,22,26H,10-11,15-18,21H2,1-2H3,(H,38,42)(H,37,39,43)
InChIKey	YDEBKIAVZZHABU-UHFFFAOYSA-N
XLogP	5.34
TPSA	77.57 Å²
H-Bond Donors	2
H-Bond Acceptors	5
Rotatable Bonds	7
Heavy Atoms	43
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	589.66
LogP ≤ 5	5.34
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of N-[5-[2-[4-[1-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)anilino]-1-oxopropan-2-yl]phenyl]ethynyl]-2-pyridinyl]cyclopropanecarboxamide?

The IUPAC name of N-[5-[2-[4-[1-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)anilino]-1-oxopropan-2-yl]phenyl]ethynyl]-2-pyridinyl]cyclopropanecarboxamide (CID 123373381) is N-[5-[2-[4-[1-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)anilino]-1-oxopropan-2-yl]phenyl]ethynyl]-2-pyridinyl]cyclopropanecarboxamide.

What is the SMILES notation for N-[5-[2-[4-[1-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)anilino]-1-oxopropan-2-yl]phenyl]ethynyl]-2-pyridinyl]cyclopropanecarboxamide?

The canonical SMILES for N-[5-[2-[4-[1-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)anilino]-1-oxopropan-2-yl]phenyl]ethynyl]-2-pyridinyl]cyclopropanecarboxamide is CC(C(=O)Nc1ccc(CN2CCN(C)CC2)c(C(F)(F)F)c1)c1ccc(C#Cc2ccc(NC(=O)C3CC3)nc2)cc1.

What is the InChIKey of N-[5-[2-[4-[1-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)anilino]-1-oxopropan-2-yl]phenyl]ethynyl]-2-pyridinyl]cyclopropanecarboxamide?

The InChIKey is YDEBKIAVZZHABU-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H34F3N5O2/c1-22(25-8-5-23(6-9-25)3-4-24-7-14-30(37-20-24)39-32(43)26-10-11-26)31(42)38-28-13-12-27(29(19-28)33(34,35)36)21-41-17-15-40(2)16-18-41/h5-9,12-14,19-20,22,26H,10-11,15-18,21H2,1-2H3,(H,38,42)(H,37,39,43).

What are the key properties of N-[5-[2-[4-[1-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)anilino]-1-oxopropan-2-yl]phenyl]ethynyl]-2-pyridinyl]cyclopropanecarboxamide?

N-[5-[2-[4-[1-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)anilino]-1-oxopropan-2-yl]phenyl]ethynyl]-2-pyridinyl]cyclopropanecarboxamide has a molecular weight of 589.66 g/mol, XLogP of 5.34, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[2-[4-[1-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)anilino]-1-oxopropan-2-yl]phenyl]ethynyl]-2-pyridinyl]cyclopropanecarboxamide is sourced from PubChem (CID 123373381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).