5-ethyl-8-(4-methylpiperazin-1-yl)-N-[5-[4-(trifluoromethyl)phenyl]-2-pyridinyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide

C29H32F3N5O — CID 162657129

IUPAC5-ethyl-8-(4-methylpiperazin-1-yl)-N-[5-[4-(trifluoromethyl)phenyl]-2-pyridinyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide
SMILESCCc1ccc(N2CCN(C)CC2)c2c1CCN(C(=O)Nc1ccc(-c3ccc(C(F)(F)F)cc3)cn1)C2
InChIInChI=1S/C29H32F3N5O/c1-3-20-6-10-26(36-16-14-35(2)15-17-36)25-19-37(13-12-24(20)25)28(38)34-27-11-7-22(18-33-27)21-4-8-23(9-5-21)29(30,31)32/h4-11,18H,3,12-17,19H2,1-2H3,(H,33,34,38)
InChIKeyCPVOYSKFDBKREP-UHFFFAOYSA-N
MW523.60 g/mol
LogP5.67
Rot. Bonds4

About 5-ethyl-8-(4-methylpiperazin-1-yl)-N-[5-[4-(trifluoromethyl)phenyl]-2-pyridinyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide

5-ethyl-8-(4-methylpiperazin-1-yl)-N-[5-[4-(trifluoromethyl)phenyl]-2-pyridinyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide (PubChem CID 162657129) has the molecular formula C29H32F3N5O and a molecular weight of 523.60 g/mol. Its IUPAC name is 5-ethyl-8-(4-methylpiperazin-1-yl)-N-[5-[4-(trifluoromethyl)phenyl]-2-pyridinyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide.

Molecular Properties

Compound Name5-ethyl-8-(4-methylpiperazin-1-yl)-N-[5-[4-(trifluoromethyl)phenyl]-2-pyridinyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide
PubChem CID162657129
Molecular FormulaC29H32F3N5O
Molecular Weight523.60 g/mol
Exact Mass523.26
IUPAC Name5-ethyl-8-(4-methylpiperazin-1-yl)-N-[5-[4-(trifluoromethyl)phenyl]-2-pyridinyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide
SMILESCCc1ccc(N2CCN(C)CC2)c2c1CCN(C(=O)Nc1ccc(-c3ccc(C(F)(F)F)cc3)cn1)C2
InChIInChI=1S/C29H32F3N5O/c1-3-20-6-10-26(36-16-14-35(2)15-17-36)25-19-37(13-12-24(20)25)28(38)34-27-11-7-22(18-33-27)21-4-8-23(9-5-21)29(30,31)32/h4-11,18H,3,12-17,19H2,1-2H3,(H,33,34,38)
InChIKeyCPVOYSKFDBKREP-UHFFFAOYSA-N
XLogP5.67
TPSA51.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.60
LogP ≤ 55.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-ethyl-8-(4-methylpiperazin-1-yl)-N-[5-[4-(trifluoromethyl)phenyl]-2-pyridinyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide?
The IUPAC name of 5-ethyl-8-(4-methylpiperazin-1-yl)-N-[5-[4-(trifluoromethyl)phenyl]-2-pyridinyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide (CID 162657129) is 5-ethyl-8-(4-methylpiperazin-1-yl)-N-[5-[4-(trifluoromethyl)phenyl]-2-pyridinyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide.
What is the SMILES notation for 5-ethyl-8-(4-methylpiperazin-1-yl)-N-[5-[4-(trifluoromethyl)phenyl]-2-pyridinyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide?
The canonical SMILES for 5-ethyl-8-(4-methylpiperazin-1-yl)-N-[5-[4-(trifluoromethyl)phenyl]-2-pyridinyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide is CCc1ccc(N2CCN(C)CC2)c2c1CCN(C(=O)Nc1ccc(-c3ccc(C(F)(F)F)cc3)cn1)C2.
What is the InChIKey of 5-ethyl-8-(4-methylpiperazin-1-yl)-N-[5-[4-(trifluoromethyl)phenyl]-2-pyridinyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide?
The InChIKey is CPVOYSKFDBKREP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32F3N5O/c1-3-20-6-10-26(36-16-14-35(2)15-17-36)25-19-37(13-12-24(20)25)28(38)34-27-11-7-22(18-33-27)21-4-8-23(9-5-21)29(30,31)32/h4-11,18H,3,12-17,19H2,1-2H3,(H,33,34,38).
What are the key properties of 5-ethyl-8-(4-methylpiperazin-1-yl)-N-[5-[4-(trifluoromethyl)phenyl]-2-pyridinyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide?
5-ethyl-8-(4-methylpiperazin-1-yl)-N-[5-[4-(trifluoromethyl)phenyl]-2-pyridinyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide has a molecular weight of 523.60 g/mol, XLogP of 5.67, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethyl-8-(4-methylpiperazin-1-yl)-N-[5-[4-(trifluoromethyl)phenyl]-2-pyridinyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide is sourced from PubChem (CID 162657129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).