[(3S,4S)-1-[3-chloro-7-(2,2,2-trifluoroethyl)-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

C23H26ClF6N7O — CID 134264956

IUPAC[(3S,4S)-1-[3-chloro-7-(2,2,2-trifluoroethyl)-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(CC(F)(F)F)C3)CC[C@@H]1C(=O)N1CCn2c(nnc2C(F)(F)F)C1
InChIInChI=1S/C23H26ClF6N7O/c1-13-9-35(19-15-2-4-34(12-22(25,26)27)10-17(15)31-8-16(19)24)5-3-14(13)20(38)36-6-7-37-18(11-36)32-33-21(37)23(28,29)30/h8,13-14H,2-7,9-12H2,1H3/t13-,14+/m1/s1
InChIKeyRKEYEUXXTDJBPE-KGLIPLIRSA-N
MW565.95 g/mol
LogP3.77
Rot. Bonds3

About [(3S,4S)-1-[3-chloro-7-(2,2,2-trifluoroethyl)-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-(2,2,2-trifluoroethyl)-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 134264956) has the molecular formula C23H26ClF6N7O and a molecular weight of 565.95 g/mol. Its IUPAC name is [(3S,4S)-1-[3-chloro-7-(2,2,2-trifluoroethyl)-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-(2,2,2-trifluoroethyl)-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 CID134264956
Molecular FormulaC23H26ClF6N7O
Molecular Weight565.95 g/mol
Exact Mass565.18
IUPAC Name[(3S,4S)-1-[3-chloro-7-(2,2,2-trifluoroethyl)-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(CC(F)(F)F)C3)CC[C@@H]1C(=O)N1CCn2c(nnc2C(F)(F)F)C1
InChIInChI=1S/C23H26ClF6N7O/c1-13-9-35(19-15-2-4-34(12-22(25,26)27)10-17(15)31-8-16(19)24)5-3-14(13)20(38)36-6-7-37-18(11-36)32-33-21(37)23(28,29)30/h8,13-14H,2-7,9-12H2,1H3/t13-,14+/m1/s1
InChIKeyRKEYEUXXTDJBPE-KGLIPLIRSA-N
XLogP3.77
TPSA70.39 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500565.95
LogP ≤ 53.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze [(3S,4S)-1-[3-chloro-7-(2,2,2-trifluoroethyl)-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-(2,2,2-trifluoroethyl)-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-(2,2,2-trifluoroethyl)-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 134264956) is [(3S,4S)-1-[3-chloro-7-(2,2,2-trifluoroethyl)-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-(2,2,2-trifluoroethyl)-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-(2,2,2-trifluoroethyl)-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(CC(F)(F)F)C3)CC[C@@H]1C(=O)N1CCn2c(nnc2C(F)(F)F)C1.
What is the InChIKey of [(3S,4S)-1-[3-chloro-7-(2,2,2-trifluoroethyl)-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 RKEYEUXXTDJBPE-KGLIPLIRSA-N. The full InChI is InChI=1S/C23H26ClF6N7O/c1-13-9-35(19-15-2-4-34(12-22(25,26)27)10-17(15)31-8-16(19)24)5-3-14(13)20(38)36-6-7-37-18(11-36)32-33-21(37)23(28,29)30/h8,13-14H,2-7,9-12H2,1H3/t13-,14+/m1/s1.
What are the key properties of [(3S,4S)-1-[3-chloro-7-(2,2,2-trifluoroethyl)-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-(2,2,2-trifluoroethyl)-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 565.95 g/mol, XLogP of 3.77, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4S)-1-[3-chloro-7-(2,2,2-trifluoroethyl)-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 134264956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).