ethane;[1-(7-fluoroquinolin-4-yl)-3-methylpiperidin-4-yl]-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone;[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

C47H53F7N12O3 — CID 142290658

IUPACethane;[1-(7-fluoroquinolin-4-yl)-3-methylpiperidin-4-yl]-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone;[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
SMILESCC.CC1CN(c2ccnc3cc(F)ccc23)CCC1C(=O)N1CCn2c(nnc2C(F)(F)F)C1.COc1ccc2c(N3CCC(C(=O)N4CCn5c(nnc5C(F)(F)F)C4)C(C)C3)ccnc2c1
InChIInChI=1S/C23H25F3N6O2.C22H22F4N6O.C2H6/c1-14-12-30(19-5-7-27-18-11-15(34-2)3-4-17(18)19)8-6-16(14)21(33)31-9-10-32-20(13-31)28-29-22(32)23(24,25)26;1-13-11-30(18-4-6-27-17-10-14(23)2-3-16(17)18)7-5-15(13)20(33)31-8-9-32-19(12-31)28-29-21(32)22(24,25)26;1-2/h3-5,7,11,14,16H,6,8-10,12-13H2,1-2H3;2-4,6,10,13,15H,5,7-9,11-12H2,1H3;1-2H3
InChIKeyYWIWSNHTFYBNFE-UHFFFAOYSA-N
MW967.01 g/mol
LogP7.87
Rot. Bonds5

About ethane;[1-(7-fluoroquinolin-4-yl)-3-methylpiperidin-4-yl]-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone;[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

ethane;[1-(7-fluoroquinolin-4-yl)-3-methylpiperidin-4-yl]-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone;[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 (PubChem CID 142290658) has the molecular formula C47H53F7N12O3 and a molecular weight of 967.01 g/mol. Its IUPAC name is ethane;[1-(7-fluoroquinolin-4-yl)-3-methylpiperidin-4-yl]-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone;[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.

Molecular Properties

Compound Nameethane;[1-(7-fluoroquinolin-4-yl)-3-methylpiperidin-4-yl]-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone;[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
PubChem CID142290658
Molecular FormulaC47H53F7N12O3
Molecular Weight967.01 g/mol
Exact Mass966.43
IUPAC Nameethane;[1-(7-fluoroquinolin-4-yl)-3-methylpiperidin-4-yl]-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone;[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
SMILESCC.CC1CN(c2ccnc3cc(F)ccc23)CCC1C(=O)N1CCn2c(nnc2C(F)(F)F)C1.COc1ccc2c(N3CCC(C(=O)N4CCn5c(nnc5C(F)(F)F)C4)C(C)C3)ccnc2c1
InChIInChI=1S/C23H25F3N6O2.C22H22F4N6O.C2H6/c1-14-12-30(19-5-7-27-18-11-15(34-2)3-4-17(18)19)8-6-16(14)21(33)31-9-10-32-20(13-31)28-29-22(32)23(24,25)26;1-13-11-30(18-4-6-27-17-10-14(23)2-3-16(17)18)7-5-15(13)20(33)31-8-9-32-19(12-31)28-29-21(32)22(24,25)26;1-2/h3-5,7,11,14,16H,6,8-10,12-13H2,1-2H3;2-4,6,10,13,15H,5,7-9,11-12H2,1H3;1-2H3
InChIKeyYWIWSNHTFYBNFE-UHFFFAOYSA-N
XLogP7.87
TPSA143.53 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds5
Heavy Atoms69
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500967.01
LogP ≤ 57.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1013

Analyze ethane;[1-(7-fluoroquinolin-4-yl)-3-methylpiperidin-4-yl]-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone;[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 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-methoxy-1,5-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 134276028
[(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-(6-methoxy-1,5-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 134276031

Frequently Asked Questions

What is the IUPAC name of ethane;[1-(7-fluoroquinolin-4-yl)-3-methylpiperidin-4-yl]-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone;[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?
The IUPAC name of ethane;[1-(7-fluoroquinolin-4-yl)-3-methylpiperidin-4-yl]-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone;[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 142290658) is ethane;[1-(7-fluoroquinolin-4-yl)-3-methylpiperidin-4-yl]-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone;[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.
What is the SMILES notation for ethane;[1-(7-fluoroquinolin-4-yl)-3-methylpiperidin-4-yl]-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone;[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?
The canonical SMILES for ethane;[1-(7-fluoroquinolin-4-yl)-3-methylpiperidin-4-yl]-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone;[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 is CC.CC1CN(c2ccnc3cc(F)ccc23)CCC1C(=O)N1CCn2c(nnc2C(F)(F)F)C1.COc1ccc2c(N3CCC(C(=O)N4CCn5c(nnc5C(F)(F)F)C4)C(C)C3)ccnc2c1.
What is the InChIKey of ethane;[1-(7-fluoroquinolin-4-yl)-3-methylpiperidin-4-yl]-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone;[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?
The InChIKey is YWIWSNHTFYBNFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25F3N6O2.C22H22F4N6O.C2H6/c1-14-12-30(19-5-7-27-18-11-15(34-2)3-4-17(18)19)8-6-16(14)21(33)31-9-10-32-20(13-31)28-29-22(32)23(24,25)26;1-13-11-30(18-4-6-27-17-10-14(23)2-3-16(17)18)7-5-15(13)20(33)31-8-9-32-19(12-31)28-29-21(32)22(24,25)26;1-2/h3-5,7,11,14,16H,6,8-10,12-13H2,1-2H3;2-4,6,10,13,15H,5,7-9,11-12H2,1H3;1-2H3.
What are the key properties of ethane;[1-(7-fluoroquinolin-4-yl)-3-methylpiperidin-4-yl]-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone;[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?
ethane;[1-(7-fluoroquinolin-4-yl)-3-methylpiperidin-4-yl]-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone;[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 has a molecular weight of 967.01 g/mol, XLogP of 7.87, 5 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;[1-(7-fluoroquinolin-4-yl)-3-methylpiperidin-4-yl]-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone;[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 is sourced from PubChem (CID 142290658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).