8-fluoro-4-[(3S,4S)-3-methyl-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]piperidin-1-yl]-7-propan-2-yloxyquinoline-3-carbonitrile

C26H27F4N7O2 — CID 134264240

IUPAC8-fluoro-4-[(3S,4S)-3-methyl-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]piperidin-1-yl]-7-propan-2-yloxyquinoline-3-carbonitrile
SMILESCC(C)Oc1ccc2c(N3CC[C@H](C(=O)N4CCn5c(nnc5C(F)(F)F)C4)[C@H](C)C3)c(C#N)cnc2c1F
InChIInChI=1S/C26H27F4N7O2/c1-14(2)39-19-5-4-18-22(21(19)27)32-11-16(10-31)23(18)35-7-6-17(15(3)12-35)24(38)36-8-9-37-20(13-36)33-34-25(37)26(28,29)30/h4-5,11,14-15,17H,6-9,12-13H2,1-3H3/t15-,17+/m1/s1
InChIKeyMZJRKRUKSRQKRO-WBVHZDCISA-N
MW545.54 g/mol
LogP4.15
Rot. Bonds4

About 8-fluoro-4-[(3S,4S)-3-methyl-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]piperidin-1-yl]-7-propan-2-yloxyquinoline-3-carbonitrile

8-fluoro-4-[(3S,4S)-3-methyl-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]piperidin-1-yl]-7-propan-2-yloxyquinoline-3-carbonitrile (PubChem CID 134264240) has the molecular formula C26H27F4N7O2 and a molecular weight of 545.54 g/mol. Its IUPAC name is 8-fluoro-4-[(3S,4S)-3-methyl-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]piperidin-1-yl]-7-propan-2-yloxyquinoline-3-carbonitrile.

Molecular Properties

Compound Name8-fluoro-4-[(3S,4S)-3-methyl-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]piperidin-1-yl]-7-propan-2-yloxyquinoline-3-carbonitrile
PubChem CID134264240
Molecular FormulaC26H27F4N7O2
Molecular Weight545.54 g/mol
Exact Mass545.22
IUPAC Name8-fluoro-4-[(3S,4S)-3-methyl-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]piperidin-1-yl]-7-propan-2-yloxyquinoline-3-carbonitrile
SMILESCC(C)Oc1ccc2c(N3CC[C@H](C(=O)N4CCn5c(nnc5C(F)(F)F)C4)[C@H](C)C3)c(C#N)cnc2c1F
InChIInChI=1S/C26H27F4N7O2/c1-14(2)39-19-5-4-18-22(21(19)27)32-11-16(10-31)23(18)35-7-6-17(15(3)12-35)24(38)36-8-9-37-20(13-36)33-34-25(37)26(28,29)30/h4-5,11,14-15,17H,6-9,12-13H2,1-3H3/t15-,17+/m1/s1
InChIKeyMZJRKRUKSRQKRO-WBVHZDCISA-N
XLogP4.15
TPSA100.17 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500545.54
LogP ≤ 54.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 8-fluoro-4-[(3S,4S)-3-methyl-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]piperidin-1-yl]-7-propan-2-yloxyquinoline-3-carbonitrile with MolForge

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Related Compounds

[(3S,4S)-1-(3-cyclopropyl-7-methoxyquinolin-4-yl)-3-methylpiperidin-4-yl]-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone
CID 134275999
[(3S,4S)-1-(3-chloro-8-fluoro-7-methoxyquinolin-4-yl)-3-methylpiperidin-4-yl]-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone
CID 134276030
[(3S,4S)-1-[3-chloro-7-(trifluoromethoxy)quinolin-4-yl]-3-methylpiperidin-4-yl]-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone
CID 134276065
[(3S,4S)-1-(3-chloro-7-methoxyquinolin-4-yl)-3-methylpiperidin-4-yl]-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone
CID 134276105
[(3S,4S)-1-[3-chloro-7-(cyclopropylmethoxy)quinolin-4-yl]-3-methylpiperidin-4-yl]-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone
CID 134276111
[(3S,4S)-3-methyl-1-[7-(trifluoromethoxy)quinolin-4-yl]piperidin-4-yl]-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone
CID 134276138
[(3S,4S)-1-(7-methoxy-3-nitroquinolin-4-yl)-3-methylpiperidin-4-yl]-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone
CID 139301790
7-(cyclopropylmethoxy)-4-[(3S,4S)-3-methyl-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]piperidin-1-yl]quinoline-3-carboxamide
CID 134276014
[(3S,4S)-1-[7-(difluoromethoxy)quinolin-4-yl]-3-methylpiperidin-4-yl]-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone
CID 134276026
[(3S,4S)-1-(7-methoxyquinolin-4-yl)-3-methylpiperidin-4-yl]-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone
CID 134276029
[(3S,4S)-1-[7-(cyclopropylmethoxy)quinolin-4-yl]-3-methylpiperidin-4-yl]-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone
CID 134276091
[(3S,4S)-3-methyl-1-(7-phenylmethoxyquinolin-4-yl)piperidin-4-yl]-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone
CID 134276125

Frequently Asked Questions

What is the IUPAC name of 8-fluoro-4-[(3S,4S)-3-methyl-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]piperidin-1-yl]-7-propan-2-yloxyquinoline-3-carbonitrile?
The IUPAC name of 8-fluoro-4-[(3S,4S)-3-methyl-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]piperidin-1-yl]-7-propan-2-yloxyquinoline-3-carbonitrile (CID 134264240) is 8-fluoro-4-[(3S,4S)-3-methyl-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]piperidin-1-yl]-7-propan-2-yloxyquinoline-3-carbonitrile.
What is the SMILES notation for 8-fluoro-4-[(3S,4S)-3-methyl-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]piperidin-1-yl]-7-propan-2-yloxyquinoline-3-carbonitrile?
The canonical SMILES for 8-fluoro-4-[(3S,4S)-3-methyl-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]piperidin-1-yl]-7-propan-2-yloxyquinoline-3-carbonitrile is CC(C)Oc1ccc2c(N3CC[C@H](C(=O)N4CCn5c(nnc5C(F)(F)F)C4)[C@H](C)C3)c(C#N)cnc2c1F.
What is the InChIKey of 8-fluoro-4-[(3S,4S)-3-methyl-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]piperidin-1-yl]-7-propan-2-yloxyquinoline-3-carbonitrile?
The InChIKey is MZJRKRUKSRQKRO-WBVHZDCISA-N. The full InChI is InChI=1S/C26H27F4N7O2/c1-14(2)39-19-5-4-18-22(21(19)27)32-11-16(10-31)23(18)35-7-6-17(15(3)12-35)24(38)36-8-9-37-20(13-36)33-34-25(37)26(28,29)30/h4-5,11,14-15,17H,6-9,12-13H2,1-3H3/t15-,17+/m1/s1.
What are the key properties of 8-fluoro-4-[(3S,4S)-3-methyl-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]piperidin-1-yl]-7-propan-2-yloxyquinoline-3-carbonitrile?
8-fluoro-4-[(3S,4S)-3-methyl-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]piperidin-1-yl]-7-propan-2-yloxyquinoline-3-carbonitrile has a molecular weight of 545.54 g/mol, XLogP of 4.15, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 8-fluoro-4-[(3S,4S)-3-methyl-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]piperidin-1-yl]-7-propan-2-yloxyquinoline-3-carbonitrile is sourced from PubChem (CID 134264240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).