[5-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]-4-methyl-7,8-dihydro-6H-1,5-naphthyridin-3-yl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone

C26H26ClF3N6O — CID 58523632

IUPAC[5-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]-4-methyl-7,8-dihydro-6H-1,5-naphthyridin-3-yl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone
SMILESCc1c(C(=O)N2CCN(c3ncccn3)CC2)cnc2c1N(Cc1cc(Cl)ccc1C(F)(F)F)CCC2
InChIInChI=1S/C26H26ClF3N6O/c1-17-20(24(37)34-10-12-35(13-11-34)25-31-7-3-8-32-25)15-33-22-4-2-9-36(23(17)22)16-18-14-19(27)5-6-21(18)26(28,29)30/h3,5-8,14-15H,2,4,9-13,16H2,1H3
InChIKeyPMCBLGLVTWZTNS-UHFFFAOYSA-N
MW530.98 g/mol
LogP4.77
Rot. Bonds4

About [5-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]-4-methyl-7,8-dihydro-6H-1,5-naphthyridin-3-yl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone

[5-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]-4-methyl-7,8-dihydro-6H-1,5-naphthyridin-3-yl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone (PubChem CID 58523632) has the molecular formula C26H26ClF3N6O and a molecular weight of 530.98 g/mol. Its IUPAC name is [5-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]-4-methyl-7,8-dihydro-6H-1,5-naphthyridin-3-yl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name[5-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]-4-methyl-7,8-dihydro-6H-1,5-naphthyridin-3-yl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone
PubChem CID58523632
Molecular FormulaC26H26ClF3N6O
Molecular Weight530.98 g/mol
Exact Mass530.18
IUPAC Name[5-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]-4-methyl-7,8-dihydro-6H-1,5-naphthyridin-3-yl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone
SMILESCc1c(C(=O)N2CCN(c3ncccn3)CC2)cnc2c1N(Cc1cc(Cl)ccc1C(F)(F)F)CCC2
InChIInChI=1S/C26H26ClF3N6O/c1-17-20(24(37)34-10-12-35(13-11-34)25-31-7-3-8-32-25)15-33-22-4-2-9-36(23(17)22)16-18-14-19(27)5-6-21(18)26(28,29)30/h3,5-8,14-15H,2,4,9-13,16H2,1H3
InChIKeyPMCBLGLVTWZTNS-UHFFFAOYSA-N
XLogP4.77
TPSA65.46 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.98
LogP ≤ 54.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze [5-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]-4-methyl-7,8-dihydro-6H-1,5-naphthyridin-3-yl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone with MolForge

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Related Compounds

2-(5-Chloro-2-Methylphenyl)-1-Methyl-5-(2-{[4-(4-Methylpiperazin-1-Yl)phenyl]amino}pyrimidin-4-Yl)-1h-Pyrrole-3-Carboxamide
CID 76210601
7-(3-chlorophenyl)-2-(4-phenyl-1-piperazinyl)-7,8-dihydro-6H-quinazolin-5-one
CID 665827
{1-[(5-Chloro-2-trifluoromethyl)benzyl]-1,2,3,4-tetrahydro-pyrido[2,3-b]pyrazin-7-yl}piperidin-1-yl-methanone
CID 46906792
5-(2-aminopyrimidin-4-yl)-2-[5-chloro-2-(trifluoromethyl)phenyl]-1H-pyrrole-3-carboxamide
CID 66571136
5-(2-aminopyrimidin-4-yl)-2-(5-chloro-2-methylphenyl)-N-ethyl-1H-pyrrole-3-carboxamide
CID 66571139
5-(2-aminopyrimidin-4-yl)-2-(5-chloro-2-methylphenyl)-N-(1-methylpiperidin-4-yl)-1H-pyrrole-3-carboxamide
CID 66571195
5-(2-aminopyrimidin-4-yl)-2-(5-chloro-2-methylphenyl)-N-phenyl-1H-pyrrole-3-carboxamide
CID 66571196
5-(2-aminopyrimidin-4-yl)-2-(5-chloro-2-methylphenyl)-N-(2-fluoroethyl)-1H-pyrrole-3-carboxamide
CID 66571200
5-(2-aminopyrimidin-4-yl)-2-(5-chloro-2-methylphenyl)-N-[2-(methylamino)ethyl]-1H-pyrrole-3-carboxamide
CID 66571254
5-(2-aminopyrimidin-4-yl)-N-benzyl-2-(5-chloro-2-methylphenyl)-1H-pyrrole-3-carboxamide
CID 66571255
5-(2-Aminopyrimidin-4-yl)-2-(5-chloro-2-methylphenyl)-1-methylpyrrole-3-carboxamide
CID 66571377
[2-chloro-3-(trifluoromethyl)phenyl]-(4-pyridin-2-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl)methanone
CID 86281547

Frequently Asked Questions

What is the IUPAC name of [5-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]-4-methyl-7,8-dihydro-6H-1,5-naphthyridin-3-yl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone?
The IUPAC name of [5-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]-4-methyl-7,8-dihydro-6H-1,5-naphthyridin-3-yl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone (CID 58523632) is [5-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]-4-methyl-7,8-dihydro-6H-1,5-naphthyridin-3-yl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone.
What is the SMILES notation for [5-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]-4-methyl-7,8-dihydro-6H-1,5-naphthyridin-3-yl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone?
The canonical SMILES for [5-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]-4-methyl-7,8-dihydro-6H-1,5-naphthyridin-3-yl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone is Cc1c(C(=O)N2CCN(c3ncccn3)CC2)cnc2c1N(Cc1cc(Cl)ccc1C(F)(F)F)CCC2.
What is the InChIKey of [5-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]-4-methyl-7,8-dihydro-6H-1,5-naphthyridin-3-yl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone?
The InChIKey is PMCBLGLVTWZTNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26ClF3N6O/c1-17-20(24(37)34-10-12-35(13-11-34)25-31-7-3-8-32-25)15-33-22-4-2-9-36(23(17)22)16-18-14-19(27)5-6-21(18)26(28,29)30/h3,5-8,14-15H,2,4,9-13,16H2,1H3.
What are the key properties of [5-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]-4-methyl-7,8-dihydro-6H-1,5-naphthyridin-3-yl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone?
[5-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]-4-methyl-7,8-dihydro-6H-1,5-naphthyridin-3-yl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone has a molecular weight of 530.98 g/mol, XLogP of 4.77, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]-4-methyl-7,8-dihydro-6H-1,5-naphthyridin-3-yl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone is sourced from PubChem (CID 58523632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).