[(3S,4S)-1-(3-chloro-7-pyridin-2-yl-6,8-dihydro-5H-1,7-naphthyridin-4-yl)-3-methylpiperidin-4-yl]-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone

C26H28ClF3N8O — CID 134264774

IUPAC[(3S,4S)-1-(3-chloro-7-pyridin-2-yl-6,8-dihydro-5H-1,7-naphthyridin-4-yl)-3-methylpiperidin-4-yl]-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone
SMILESC[C@@H]1CN(c2c(Cl)cnc3c2CCN(c2ccccn2)C3)CC[C@@H]1C(=O)N1CCn2c(nnc2C(F)(F)F)C1
InChIInChI=1S/C26H28ClF3N8O/c1-16-13-36(23-18-6-8-35(21-4-2-3-7-31-21)14-20(18)32-12-19(23)27)9-5-17(16)24(39)37-10-11-38-22(15-37)33-34-25(38)26(28,29)30/h2-4,7,12,16-17H,5-6,8-11,13-15H2,1H3/t16-,17+/m1/s1
InChIKeyXUGFFBUNSGUECZ-SJORKVTESA-N
MW561.01 g/mol
LogP3.81
Rot. Bonds3

About [(3S,4S)-1-(3-chloro-7-pyridin-2-yl-6,8-dihydro-5H-1,7-naphthyridin-4-yl)-3-methylpiperidin-4-yl]-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone

[(3S,4S)-1-(3-chloro-7-pyridin-2-yl-6,8-dihydro-5H-1,7-naphthyridin-4-yl)-3-methylpiperidin-4-yl]-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone (PubChem CID 134264774) has the molecular formula C26H28ClF3N8O and a molecular weight of 561.01 g/mol. Its IUPAC name is [(3S,4S)-1-(3-chloro-7-pyridin-2-yl-6,8-dihydro-5H-1,7-naphthyridin-4-yl)-3-methylpiperidin-4-yl]-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone.

Molecular Properties

Compound Name[(3S,4S)-1-(3-chloro-7-pyridin-2-yl-6,8-dihydro-5H-1,7-naphthyridin-4-yl)-3-methylpiperidin-4-yl]-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone
PubChem CID134264774
Molecular FormulaC26H28ClF3N8O
Molecular Weight561.01 g/mol
Exact Mass560.20
IUPAC Name[(3S,4S)-1-(3-chloro-7-pyridin-2-yl-6,8-dihydro-5H-1,7-naphthyridin-4-yl)-3-methylpiperidin-4-yl]-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone
SMILESC[C@@H]1CN(c2c(Cl)cnc3c2CCN(c2ccccn2)C3)CC[C@@H]1C(=O)N1CCn2c(nnc2C(F)(F)F)C1
InChIInChI=1S/C26H28ClF3N8O/c1-16-13-36(23-18-6-8-35(21-4-2-3-7-31-21)14-20(18)32-12-19(23)27)9-5-17(16)24(39)37-10-11-38-22(15-37)33-34-25(38)26(28,29)30/h2-4,7,12,16-17H,5-6,8-11,13-15H2,1H3/t16-,17+/m1/s1
InChIKeyXUGFFBUNSGUECZ-SJORKVTESA-N
XLogP3.81
TPSA83.28 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500561.01
LogP ≤ 53.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze [(3S,4S)-1-(3-chloro-7-pyridin-2-yl-6,8-dihydro-5H-1,7-naphthyridin-4-yl)-3-methylpiperidin-4-yl]-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3S,4S)-1-(3-chloro-7-pyridin-2-yl-6,8-dihydro-5H-1,7-naphthyridin-4-yl)-3-methylpiperidin-4-yl]-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone?
The IUPAC name of [(3S,4S)-1-(3-chloro-7-pyridin-2-yl-6,8-dihydro-5H-1,7-naphthyridin-4-yl)-3-methylpiperidin-4-yl]-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone (CID 134264774) is [(3S,4S)-1-(3-chloro-7-pyridin-2-yl-6,8-dihydro-5H-1,7-naphthyridin-4-yl)-3-methylpiperidin-4-yl]-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone.
What is the SMILES notation for [(3S,4S)-1-(3-chloro-7-pyridin-2-yl-6,8-dihydro-5H-1,7-naphthyridin-4-yl)-3-methylpiperidin-4-yl]-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone?
The canonical SMILES for [(3S,4S)-1-(3-chloro-7-pyridin-2-yl-6,8-dihydro-5H-1,7-naphthyridin-4-yl)-3-methylpiperidin-4-yl]-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone is C[C@@H]1CN(c2c(Cl)cnc3c2CCN(c2ccccn2)C3)CC[C@@H]1C(=O)N1CCn2c(nnc2C(F)(F)F)C1.
What is the InChIKey of [(3S,4S)-1-(3-chloro-7-pyridin-2-yl-6,8-dihydro-5H-1,7-naphthyridin-4-yl)-3-methylpiperidin-4-yl]-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone?
The InChIKey is XUGFFBUNSGUECZ-SJORKVTESA-N. The full InChI is InChI=1S/C26H28ClF3N8O/c1-16-13-36(23-18-6-8-35(21-4-2-3-7-31-21)14-20(18)32-12-19(23)27)9-5-17(16)24(39)37-10-11-38-22(15-37)33-34-25(38)26(28,29)30/h2-4,7,12,16-17H,5-6,8-11,13-15H2,1H3/t16-,17+/m1/s1.
What are the key properties of [(3S,4S)-1-(3-chloro-7-pyridin-2-yl-6,8-dihydro-5H-1,7-naphthyridin-4-yl)-3-methylpiperidin-4-yl]-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone?
[(3S,4S)-1-(3-chloro-7-pyridin-2-yl-6,8-dihydro-5H-1,7-naphthyridin-4-yl)-3-methylpiperidin-4-yl]-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone has a molecular weight of 561.01 g/mol, XLogP of 3.81, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4S)-1-(3-chloro-7-pyridin-2-yl-6,8-dihydro-5H-1,7-naphthyridin-4-yl)-3-methylpiperidin-4-yl]-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone is sourced from PubChem (CID 134264774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).