2-(1-bicyclo[1.1.1]pentanyl)-1-[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]quinolin-7-yl]ethanone;[(3S,4S)-1-(7,8-dichloroquinolin-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-[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;1-[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]quinolin-7-yl]butan-1-one

C100H104Cl2F14N24O7 — CID 160600537

About 2-(1-bicyclo[1.1.1]pentanyl)-1-[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]quinolin-7-yl]ethanone;[(3S,4S)-1-(7,8-dichloroquinolin-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-[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;1-[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]quinolin-7-yl]butan-1-one

2-(1-bicyclo[1.1.1]pentanyl)-1-[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]quinolin-7-yl]ethanone;[(3S,4S)-1-(7,8-dichloroquinolin-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-[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;1-[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]quinolin-7-yl]butan-1-one (PubChem CID 160600537) has the molecular formula C100H104Cl2F14N24O7 and a molecular weight of 2090.97 g/mol. Its IUPAC name is 2-(1-bicyclo[1.1.1]pentanyl)-1-[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]quinolin-7-yl]ethanone;[(3S,4S)-1-(7,8-dichloroquinolin-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-[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;1-[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]quinolin-7-yl]butan-1-one.

Molecular Properties

• Compound Name: 2-(1-bicyclo[1.1.1]pentanyl)-1-[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]quinolin-7-yl]ethanone;[(3S,4S)-1-(7,8-dichloroquinolin-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-[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;1-[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]quinolin-7-yl]butan-1-one
• PubChem CID: 160600537
• Molecular Formula: C100H104Cl2F14N24O7
• Molecular Weight: 2090.97 g/mol
• Exact Mass: 2088.77
• IUPAC Name: 2-(1-bicyclo[1.1.1]pentanyl)-1-[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]quinolin-7-yl]ethanone;[(3S,4S)-1-(7,8-dichloroquinolin-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-[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;1-[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]quinolin-7-yl]butan-1-one
• SMILES: CCCC(=O)c1ccc2c(N3CC[C@H](C(=O)N4CCn5c(nnc5C(F)(F)F)C4)[C@H](C)C3)ccnc2c1.C[C@@H]1CN(c2ccnc3c(Cl)c(Cl)ccc23)CC[C@@H]1C(=O)N1CCn2c(nnc2C(F)(F)F)C1.C[C@@H]1CN(c2ccnc3cc(C(=O)CC45CC(C4)C5)ccc23)CC[C@@H]1C(=O)N1CCn2c(nnc2C(F)(F)F)C1.C[C@@H]1CN(c2ccnc3cc(OC(F)F)ccc23)CC[C@@H]1C(=O)N1CCn2c(nnc2C(F)(F)F)C1
• InChI: InChI=1S/C29H31F3N6O2.C26H29F3N6O2.C23H23F5N6O2.C22H21Cl2F3N6O/c1-17-15-36(7-5-20(17)26(40)37-8-9-38-25(16-37)34-35-27(38)29(30,31)32)23-4-6-33-22-10-19(2-3-21(22)23)24(39)14-28-11-18(12-28)13-28;1-3-4-22(36)17-5-6-19-20(13-17)30-9-7-21(19)33-10-8-18(16(2)14-33)24(37)34-11-12-35-23(15-34)31-32-25(35)26(27,28)29;1-13-11-32(18-4-6-29-17-10-14(36-22(24)25)2-3-16(17)18)7-5-15(13)20(35)33-8-9-34-19(12-33)30-31-21(34)23(26,27)28;1-12-10-31(16-4-6-28-19-14(16)2-3-15(23)18(19)24)7-5-13(12)20(34)32-8-9-33-17(11-32)29-30-21(33)22(25,26)27/h2-4,6,10,17-18,20H,5,7-9,11-16H2,1H3;5-7,9,13,16,18H,3-4,8,10-12,14-15H2,1-2H3;2-4,6,10,13,15,22H,5,7-9,11-12H2,1H3;2-4,6,12-13H,5,7-11H2,1H3/t17-,18?,20+,28?;16-,18+;13-,15+;12-,13+/m1111/s1
• InChIKey: REFCTPXYUGXPKQ-YHEFRZDKSA-N
• XLogP: 17.66
• TPSA: 311.97 Ų
• H-Bond Acceptors: 27
• Rotatable Bonds: 16
• Heavy Atoms: 147
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2090.97
LogP ≤ 5	17.66
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	27

Frequently Asked Questions

What is the IUPAC name of 2-(1-bicyclo[1.1.1]pentanyl)-1-[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]quinolin-7-yl]ethanone;[(3S,4S)-1-(7,8-dichloroquinolin-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-[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;1-[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]quinolin-7-yl]butan-1-one?

The IUPAC name of 2-(1-bicyclo[1.1.1]pentanyl)-1-[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]quinolin-7-yl]ethanone;[(3S,4S)-1-(7,8-dichloroquinolin-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-[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;1-[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]quinolin-7-yl]butan-1-one (CID 160600537) is 2-(1-bicyclo[1.1.1]pentanyl)-1-[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]quinolin-7-yl]ethanone;[(3S,4S)-1-(7,8-dichloroquinolin-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-[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;1-[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]quinolin-7-yl]butan-1-one.

What is the SMILES notation for 2-(1-bicyclo[1.1.1]pentanyl)-1-[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]quinolin-7-yl]ethanone;[(3S,4S)-1-(7,8-dichloroquinolin-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-[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;1-[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]quinolin-7-yl]butan-1-one?

The canonical SMILES for 2-(1-bicyclo[1.1.1]pentanyl)-1-[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]quinolin-7-yl]ethanone;[(3S,4S)-1-(7,8-dichloroquinolin-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-[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;1-[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]quinolin-7-yl]butan-1-one is CCCC(=O)c1ccc2c(N3CC[C@H](C(=O)N4CCn5c(nnc5C(F)(F)F)C4)[C@H](C)C3)ccnc2c1.C[C@@H]1CN(c2ccnc3c(Cl)c(Cl)ccc23)CC[C@@H]1C(=O)N1CCn2c(nnc2C(F)(F)F)C1.C[C@@H]1CN(c2ccnc3cc(C(=O)CC45CC(C4)C5)ccc23)CC[C@@H]1C(=O)N1CCn2c(nnc2C(F)(F)F)C1.C[C@@H]1CN(c2ccnc3cc(OC(F)F)ccc23)CC[C@@H]1C(=O)N1CCn2c(nnc2C(F)(F)F)C1.

What is the InChIKey of 2-(1-bicyclo[1.1.1]pentanyl)-1-[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]quinolin-7-yl]ethanone;[(3S,4S)-1-(7,8-dichloroquinolin-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-[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;1-[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]quinolin-7-yl]butan-1-one?

The InChIKey is REFCTPXYUGXPKQ-YHEFRZDKSA-N. The full InChI is InChI=1S/C29H31F3N6O2.C26H29F3N6O2.C23H23F5N6O2.C22H21Cl2F3N6O/c1-17-15-36(7-5-20(17)26(40)37-8-9-38-25(16-37)34-35-27(38)29(30,31)32)23-4-6-33-22-10-19(2-3-21(22)23)24(39)14-28-11-18(12-28)13-28;1-3-4-22(36)17-5-6-19-20(13-17)30-9-7-21(19)33-10-8-18(16(2)14-33)24(37)34-11-12-35-23(15-34)31-32-25(35)26(27,28)29;1-13-11-32(18-4-6-29-17-10-14(36-22(24)25)2-3-16(17)18)7-5-15(13)20(35)33-8-9-34-19(12-33)30-31-21(34)23(26,27)28;1-12-10-31(16-4-6-28-19-14(16)2-3-15(23)18(19)24)7-5-13(12)20(34)32-8-9-33-17(11-32)29-30-21(33)22(25,26)27/h2-4,6,10,17-18,20H,5,7-9,11-16H2,1H3;5-7,9,13,16,18H,3-4,8,10-12,14-15H2,1-2H3;2-4,6,10,13,15,22H,5,7-9,11-12H2,1H3;2-4,6,12-13H,5,7-11H2,1H3/t17-,18?,20+,28?;16-,18+;13-,15+;12-,13+/m1111/s1.

What are the key properties of 2-(1-bicyclo[1.1.1]pentanyl)-1-[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]quinolin-7-yl]ethanone;[(3S,4S)-1-(7,8-dichloroquinolin-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-[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;1-[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]quinolin-7-yl]butan-1-one?

2-(1-bicyclo[1.1.1]pentanyl)-1-[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]quinolin-7-yl]ethanone;[(3S,4S)-1-(7,8-dichloroquinolin-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-[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;1-[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]quinolin-7-yl]butan-1-one has a molecular weight of 2090.97 g/mol, XLogP of 17.66, 16 rotatable bonds, 0 hydrogen bond donors, and 27 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(1-bicyclo[1.1.1]pentanyl)-1-[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]quinolin-7-yl]ethanone;[(3S,4S)-1-(7,8-dichloroquinolin-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-[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;1-[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]quinolin-7-yl]butan-1-one is sourced from PubChem (CID 160600537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).