6-(1,1-difluoroethyl)-4-[3-[[1-[4-hydroxy-4-(1,3-thiazol-5-yl)cyclohexyl]azetidin-3-yl]amino]-3-oxopropyl]quinoline-2-carboxamide;6-(1,1-difluoroethyl)-4-[[3-[1-[4-hydroxy-4-(1,3-thiazol-5-yl)cyclohexyl]azetidin-3-yl]-2-oxopropyl]amino]quinoline-2-carbonitrile;6-(1,1-difluoroethyl)-4-[[2-oxo-3-[1-[4-(2-oxo-1-pyridinyl)cyclohexyl]azetidin-3-yl]propyl]amino]quinoline-2-carbonitrile;1-[4-[3-[3-[[6-(1,1-difluoroethyl)-2-(trifluoromethyl)quinolin-4-yl]amino]-2-oxopropyl]azetidin-1-yl]cyclohexyl]pyridin-2-one

C112H122F11N19O9S2 — CID 160765677

IUPAC6-(1,1-difluoroethyl)-4-[3-[[1-[4-hydroxy-4-(1,3-thiazol-5-yl)cyclohexyl]azetidin-3-yl]amino]-3-oxopropyl]quinoline-2-carboxamide;6-(1,1-difluoroethyl)-4-[[3-[1-[4-hydroxy-4-(1,3-thiazol-5-yl)cyclohexyl]azetidin-3-yl]-2-oxopropyl]amino]quinoline-2-carbonitrile;6-(1,1-difluoroethyl)-4-[[2-oxo-3-[1-[4-(2-oxo-1-pyridinyl)cyclohexyl]azetidin-3-yl]propyl]amino]quinoline-2-carbonitrile;1-[4-[3-[3-[[6-(1,1-difluoroethyl)-2-(trifluoromethyl)quinolin-4-yl]amino]-2-oxopropyl]azetidin-1-yl]cyclohexyl]pyridin-2-one
SMILESCC(F)(F)c1ccc2nc(C#N)cc(NCC(=O)CC3CN(C4CCC(O)(c5cncs5)CC4)C3)c2c1.CC(F)(F)c1ccc2nc(C#N)cc(NCC(=O)CC3CN(C4CCC(n5ccccc5=O)CC4)C3)c2c1.CC(F)(F)c1ccc2nc(C(F)(F)F)cc(NCC(=O)CC3CN(C4CCC(n5ccccc5=O)CC4)C3)c2c1.CC(F)(F)c1ccc2nc(C(N)=O)cc(CCC(=O)NC3CN(C4CCC(O)(c5cncs5)CC4)C3)c2c1
InChIInChI=1S/C29H31F5N4O2.C29H31F2N5O2.C27H31F2N5O3S.C27H29F2N5O2S/c1-28(30,31)19-5-10-24-23(13-19)25(14-26(36-24)29(32,33)34)35-15-22(39)12-18-16-37(17-18)20-6-8-21(9-7-20)38-11-3-2-4-27(38)40;1-29(30,31)20-5-10-26-25(13-20)27(14-21(15-32)34-26)33-16-24(37)12-19-17-35(18-19)22-6-8-23(9-7-22)36-11-3-2-4-28(36)38;1-26(28,29)17-3-4-21-20(11-17)16(10-22(33-21)25(30)36)2-5-24(35)32-18-13-34(14-18)19-6-8-27(37,9-7-19)23-12-31-15-38-23;1-26(28,29)18-2-3-23-22(9-18)24(10-19(11-30)33-23)32-12-21(35)8-17-14-34(15-17)20-4-6-27(36,7-5-20)25-13-31-16-37-25/h2-5,10-11,13-14,18,20-21H,6-9,12,15-17H2,1H3,(H,35,36);2-5,10-11,13-14,19,22-23H,6-9,12,16-18H2,1H3,(H,33,34);3-4,10-12,15,18-19,37H,2,5-9,13-14H2,1H3,(H2,30,36)(H,32,35);2-3,9-10,13,16-17,20,36H,4-8,12,14-15H2,1H3,(H,32,33)
InChIKeyRYQRAWUETXUZFE-UHFFFAOYSA-N
MW2151.44 g/mol
LogP19.15
Rot. Bonds32

About 6-(1,1-difluoroethyl)-4-[3-[[1-[4-hydroxy-4-(1,3-thiazol-5-yl)cyclohexyl]azetidin-3-yl]amino]-3-oxopropyl]quinoline-2-carboxamide;6-(1,1-difluoroethyl)-4-[[3-[1-[4-hydroxy-4-(1,3-thiazol-5-yl)cyclohexyl]azetidin-3-yl]-2-oxopropyl]amino]quinoline-2-carbonitrile;6-(1,1-difluoroethyl)-4-[[2-oxo-3-[1-[4-(2-oxo-1-pyridinyl)cyclohexyl]azetidin-3-yl]propyl]amino]quinoline-2-carbonitrile;1-[4-[3-[3-[[6-(1,1-difluoroethyl)-2-(trifluoromethyl)quinolin-4-yl]amino]-2-oxopropyl]azetidin-1-yl]cyclohexyl]pyridin-2-one

6-(1,1-difluoroethyl)-4-[3-[[1-[4-hydroxy-4-(1,3-thiazol-5-yl)cyclohexyl]azetidin-3-yl]amino]-3-oxopropyl]quinoline-2-carboxamide;6-(1,1-difluoroethyl)-4-[[3-[1-[4-hydroxy-4-(1,3-thiazol-5-yl)cyclohexyl]azetidin-3-yl]-2-oxopropyl]amino]quinoline-2-carbonitrile;6-(1,1-difluoroethyl)-4-[[2-oxo-3-[1-[4-(2-oxo-1-pyridinyl)cyclohexyl]azetidin-3-yl]propyl]amino]quinoline-2-carbonitrile;1-[4-[3-[3-[[6-(1,1-difluoroethyl)-2-(trifluoromethyl)quinolin-4-yl]amino]-2-oxopropyl]azetidin-1-yl]cyclohexyl]pyridin-2-one (PubChem CID 160765677) has the molecular formula C112H122F11N19O9S2 and a molecular weight of 2151.44 g/mol. Its IUPAC name is 6-(1,1-difluoroethyl)-4-[3-[[1-[4-hydroxy-4-(1,3-thiazol-5-yl)cyclohexyl]azetidin-3-yl]amino]-3-oxopropyl]quinoline-2-carboxamide;6-(1,1-difluoroethyl)-4-[[3-[1-[4-hydroxy-4-(1,3-thiazol-5-yl)cyclohexyl]azetidin-3-yl]-2-oxopropyl]amino]quinoline-2-carbonitrile;6-(1,1-difluoroethyl)-4-[[2-oxo-3-[1-[4-(2-oxo-1-pyridinyl)cyclohexyl]azetidin-3-yl]propyl]amino]quinoline-2-carbonitrile;1-[4-[3-[3-[[6-(1,1-difluoroethyl)-2-(trifluoromethyl)quinolin-4-yl]amino]-2-oxopropyl]azetidin-1-yl]cyclohexyl]pyridin-2-one.

Molecular Properties

Compound Name6-(1,1-difluoroethyl)-4-[3-[[1-[4-hydroxy-4-(1,3-thiazol-5-yl)cyclohexyl]azetidin-3-yl]amino]-3-oxopropyl]quinoline-2-carboxamide;6-(1,1-difluoroethyl)-4-[[3-[1-[4-hydroxy-4-(1,3-thiazol-5-yl)cyclohexyl]azetidin-3-yl]-2-oxopropyl]amino]quinoline-2-carbonitrile;6-(1,1-difluoroethyl)-4-[[2-oxo-3-[1-[4-(2-oxo-1-pyridinyl)cyclohexyl]azetidin-3-yl]propyl]amino]quinoline-2-carbonitrile;1-[4-[3-[3-[[6-(1,1-difluoroethyl)-2-(trifluoromethyl)quinolin-4-yl]amino]-2-oxopropyl]azetidin-1-yl]cyclohexyl]pyridin-2-one
PubChem CID160765677
Molecular FormulaC112H122F11N19O9S2
Molecular Weight2151.44 g/mol
Exact Mass2149.89
IUPAC Name6-(1,1-difluoroethyl)-4-[3-[[1-[4-hydroxy-4-(1,3-thiazol-5-yl)cyclohexyl]azetidin-3-yl]amino]-3-oxopropyl]quinoline-2-carboxamide;6-(1,1-difluoroethyl)-4-[[3-[1-[4-hydroxy-4-(1,3-thiazol-5-yl)cyclohexyl]azetidin-3-yl]-2-oxopropyl]amino]quinoline-2-carbonitrile;6-(1,1-difluoroethyl)-4-[[2-oxo-3-[1-[4-(2-oxo-1-pyridinyl)cyclohexyl]azetidin-3-yl]propyl]amino]quinoline-2-carbonitrile;1-[4-[3-[3-[[6-(1,1-difluoroethyl)-2-(trifluoromethyl)quinolin-4-yl]amino]-2-oxopropyl]azetidin-1-yl]cyclohexyl]pyridin-2-one
SMILESCC(F)(F)c1ccc2nc(C#N)cc(NCC(=O)CC3CN(C4CCC(O)(c5cncs5)CC4)C3)c2c1.CC(F)(F)c1ccc2nc(C#N)cc(NCC(=O)CC3CN(C4CCC(n5ccccc5=O)CC4)C3)c2c1.CC(F)(F)c1ccc2nc(C(F)(F)F)cc(NCC(=O)CC3CN(C4CCC(n5ccccc5=O)CC4)C3)c2c1.CC(F)(F)c1ccc2nc(C(N)=O)cc(CCC(=O)NC3CN(C4CCC(O)(c5cncs5)CC4)C3)c2c1
InChIInChI=1S/C29H31F5N4O2.C29H31F2N5O2.C27H31F2N5O3S.C27H29F2N5O2S/c1-28(30,31)19-5-10-24-23(13-19)25(14-26(36-24)29(32,33)34)35-15-22(39)12-18-16-37(17-18)20-6-8-21(9-7-20)38-11-3-2-4-27(38)40;1-29(30,31)20-5-10-26-25(13-20)27(14-21(15-32)34-26)33-16-24(37)12-19-17-35(18-19)22-6-8-23(9-7-22)36-11-3-2-4-28(36)38;1-26(28,29)17-3-4-21-20(11-17)16(10-22(33-21)25(30)36)2-5-24(35)32-18-13-34(14-18)19-6-8-27(37,9-7-19)23-12-31-15-38-23;1-26(28,29)18-2-3-23-22(9-18)24(10-19(11-30)33-23)32-12-21(35)8-17-14-34(15-17)20-4-6-27(36,7-5-20)25-13-31-16-37-25/h2-5,10-11,13-14,18,20-21H,6-9,12,15-17H2,1H3,(H,35,36);2-5,10-11,13-14,19,22-23H,6-9,12,16-18H2,1H3,(H,33,34);3-4,10-12,15,18-19,37H,2,5-9,13-14H2,1H3,(H2,30,36)(H,32,35);2-3,9-10,13,16-17,20,36H,4-8,12,14-15H2,1H3,(H,32,33)
InChIKeyRYQRAWUETXUZFE-UHFFFAOYSA-N
XLogP19.15
TPSA381.83 Ų
H-Bond Donors7
H-Bond Acceptors28
Rotatable Bonds32
Heavy Atoms153
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002151.44
LogP ≤ 519.15
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1028

Analyze 6-(1,1-difluoroethyl)-4-[3-[[1-[4-hydroxy-4-(1,3-thiazol-5-yl)cyclohexyl]azetidin-3-yl]amino]-3-oxopropyl]quinoline-2-carboxamide;6-(1,1-difluoroethyl)-4-[[3-[1-[4-hydroxy-4-(1,3-thiazol-5-yl)cyclohexyl]azetidin-3-yl]-2-oxopropyl]amino]quinoline-2-carbonitrile;6-(1,1-difluoroethyl)-4-[[2-oxo-3-[1-[4-(2-oxo-1-pyridinyl)cyclohexyl]azetidin-3-yl]propyl]amino]quinoline-2-carbonitrile;1-[4-[3-[3-[[6-(1,1-difluoroethyl)-2-(trifluoromethyl)quinolin-4-yl]amino]-2-oxopropyl]azetidin-1-yl]cyclohexyl]pyridin-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-(1,1-difluoroethyl)-4-[3-[[1-[4-hydroxy-4-(1,3-thiazol-5-yl)cyclohexyl]azetidin-3-yl]amino]-3-oxopropyl]quinoline-2-carboxamide;6-(1,1-difluoroethyl)-4-[[3-[1-[4-hydroxy-4-(1,3-thiazol-5-yl)cyclohexyl]azetidin-3-yl]-2-oxopropyl]amino]quinoline-2-carbonitrile;6-(1,1-difluoroethyl)-4-[[2-oxo-3-[1-[4-(2-oxo-1-pyridinyl)cyclohexyl]azetidin-3-yl]propyl]amino]quinoline-2-carbonitrile;1-[4-[3-[3-[[6-(1,1-difluoroethyl)-2-(trifluoromethyl)quinolin-4-yl]amino]-2-oxopropyl]azetidin-1-yl]cyclohexyl]pyridin-2-one?
The IUPAC name of 6-(1,1-difluoroethyl)-4-[3-[[1-[4-hydroxy-4-(1,3-thiazol-5-yl)cyclohexyl]azetidin-3-yl]amino]-3-oxopropyl]quinoline-2-carboxamide;6-(1,1-difluoroethyl)-4-[[3-[1-[4-hydroxy-4-(1,3-thiazol-5-yl)cyclohexyl]azetidin-3-yl]-2-oxopropyl]amino]quinoline-2-carbonitrile;6-(1,1-difluoroethyl)-4-[[2-oxo-3-[1-[4-(2-oxo-1-pyridinyl)cyclohexyl]azetidin-3-yl]propyl]amino]quinoline-2-carbonitrile;1-[4-[3-[3-[[6-(1,1-difluoroethyl)-2-(trifluoromethyl)quinolin-4-yl]amino]-2-oxopropyl]azetidin-1-yl]cyclohexyl]pyridin-2-one (CID 160765677) is 6-(1,1-difluoroethyl)-4-[3-[[1-[4-hydroxy-4-(1,3-thiazol-5-yl)cyclohexyl]azetidin-3-yl]amino]-3-oxopropyl]quinoline-2-carboxamide;6-(1,1-difluoroethyl)-4-[[3-[1-[4-hydroxy-4-(1,3-thiazol-5-yl)cyclohexyl]azetidin-3-yl]-2-oxopropyl]amino]quinoline-2-carbonitrile;6-(1,1-difluoroethyl)-4-[[2-oxo-3-[1-[4-(2-oxo-1-pyridinyl)cyclohexyl]azetidin-3-yl]propyl]amino]quinoline-2-carbonitrile;1-[4-[3-[3-[[6-(1,1-difluoroethyl)-2-(trifluoromethyl)quinolin-4-yl]amino]-2-oxopropyl]azetidin-1-yl]cyclohexyl]pyridin-2-one.
What is the SMILES notation for 6-(1,1-difluoroethyl)-4-[3-[[1-[4-hydroxy-4-(1,3-thiazol-5-yl)cyclohexyl]azetidin-3-yl]amino]-3-oxopropyl]quinoline-2-carboxamide;6-(1,1-difluoroethyl)-4-[[3-[1-[4-hydroxy-4-(1,3-thiazol-5-yl)cyclohexyl]azetidin-3-yl]-2-oxopropyl]amino]quinoline-2-carbonitrile;6-(1,1-difluoroethyl)-4-[[2-oxo-3-[1-[4-(2-oxo-1-pyridinyl)cyclohexyl]azetidin-3-yl]propyl]amino]quinoline-2-carbonitrile;1-[4-[3-[3-[[6-(1,1-difluoroethyl)-2-(trifluoromethyl)quinolin-4-yl]amino]-2-oxopropyl]azetidin-1-yl]cyclohexyl]pyridin-2-one?
The canonical SMILES for 6-(1,1-difluoroethyl)-4-[3-[[1-[4-hydroxy-4-(1,3-thiazol-5-yl)cyclohexyl]azetidin-3-yl]amino]-3-oxopropyl]quinoline-2-carboxamide;6-(1,1-difluoroethyl)-4-[[3-[1-[4-hydroxy-4-(1,3-thiazol-5-yl)cyclohexyl]azetidin-3-yl]-2-oxopropyl]amino]quinoline-2-carbonitrile;6-(1,1-difluoroethyl)-4-[[2-oxo-3-[1-[4-(2-oxo-1-pyridinyl)cyclohexyl]azetidin-3-yl]propyl]amino]quinoline-2-carbonitrile;1-[4-[3-[3-[[6-(1,1-difluoroethyl)-2-(trifluoromethyl)quinolin-4-yl]amino]-2-oxopropyl]azetidin-1-yl]cyclohexyl]pyridin-2-one is CC(F)(F)c1ccc2nc(C#N)cc(NCC(=O)CC3CN(C4CCC(O)(c5cncs5)CC4)C3)c2c1.CC(F)(F)c1ccc2nc(C#N)cc(NCC(=O)CC3CN(C4CCC(n5ccccc5=O)CC4)C3)c2c1.CC(F)(F)c1ccc2nc(C(F)(F)F)cc(NCC(=O)CC3CN(C4CCC(n5ccccc5=O)CC4)C3)c2c1.CC(F)(F)c1ccc2nc(C(N)=O)cc(CCC(=O)NC3CN(C4CCC(O)(c5cncs5)CC4)C3)c2c1.
What is the InChIKey of 6-(1,1-difluoroethyl)-4-[3-[[1-[4-hydroxy-4-(1,3-thiazol-5-yl)cyclohexyl]azetidin-3-yl]amino]-3-oxopropyl]quinoline-2-carboxamide;6-(1,1-difluoroethyl)-4-[[3-[1-[4-hydroxy-4-(1,3-thiazol-5-yl)cyclohexyl]azetidin-3-yl]-2-oxopropyl]amino]quinoline-2-carbonitrile;6-(1,1-difluoroethyl)-4-[[2-oxo-3-[1-[4-(2-oxo-1-pyridinyl)cyclohexyl]azetidin-3-yl]propyl]amino]quinoline-2-carbonitrile;1-[4-[3-[3-[[6-(1,1-difluoroethyl)-2-(trifluoromethyl)quinolin-4-yl]amino]-2-oxopropyl]azetidin-1-yl]cyclohexyl]pyridin-2-one?
The InChIKey is RYQRAWUETXUZFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31F5N4O2.C29H31F2N5O2.C27H31F2N5O3S.C27H29F2N5O2S/c1-28(30,31)19-5-10-24-23(13-19)25(14-26(36-24)29(32,33)34)35-15-22(39)12-18-16-37(17-18)20-6-8-21(9-7-20)38-11-3-2-4-27(38)40;1-29(30,31)20-5-10-26-25(13-20)27(14-21(15-32)34-26)33-16-24(37)12-19-17-35(18-19)22-6-8-23(9-7-22)36-11-3-2-4-28(36)38;1-26(28,29)17-3-4-21-20(11-17)16(10-22(33-21)25(30)36)2-5-24(35)32-18-13-34(14-18)19-6-8-27(37,9-7-19)23-12-31-15-38-23;1-26(28,29)18-2-3-23-22(9-18)24(10-19(11-30)33-23)32-12-21(35)8-17-14-34(15-17)20-4-6-27(36,7-5-20)25-13-31-16-37-25/h2-5,10-11,13-14,18,20-21H,6-9,12,15-17H2,1H3,(H,35,36);2-5,10-11,13-14,19,22-23H,6-9,12,16-18H2,1H3,(H,33,34);3-4,10-12,15,18-19,37H,2,5-9,13-14H2,1H3,(H2,30,36)(H,32,35);2-3,9-10,13,16-17,20,36H,4-8,12,14-15H2,1H3,(H,32,33).
What are the key properties of 6-(1,1-difluoroethyl)-4-[3-[[1-[4-hydroxy-4-(1,3-thiazol-5-yl)cyclohexyl]azetidin-3-yl]amino]-3-oxopropyl]quinoline-2-carboxamide;6-(1,1-difluoroethyl)-4-[[3-[1-[4-hydroxy-4-(1,3-thiazol-5-yl)cyclohexyl]azetidin-3-yl]-2-oxopropyl]amino]quinoline-2-carbonitrile;6-(1,1-difluoroethyl)-4-[[2-oxo-3-[1-[4-(2-oxo-1-pyridinyl)cyclohexyl]azetidin-3-yl]propyl]amino]quinoline-2-carbonitrile;1-[4-[3-[3-[[6-(1,1-difluoroethyl)-2-(trifluoromethyl)quinolin-4-yl]amino]-2-oxopropyl]azetidin-1-yl]cyclohexyl]pyridin-2-one?
6-(1,1-difluoroethyl)-4-[3-[[1-[4-hydroxy-4-(1,3-thiazol-5-yl)cyclohexyl]azetidin-3-yl]amino]-3-oxopropyl]quinoline-2-carboxamide;6-(1,1-difluoroethyl)-4-[[3-[1-[4-hydroxy-4-(1,3-thiazol-5-yl)cyclohexyl]azetidin-3-yl]-2-oxopropyl]amino]quinoline-2-carbonitrile;6-(1,1-difluoroethyl)-4-[[2-oxo-3-[1-[4-(2-oxo-1-pyridinyl)cyclohexyl]azetidin-3-yl]propyl]amino]quinoline-2-carbonitrile;1-[4-[3-[3-[[6-(1,1-difluoroethyl)-2-(trifluoromethyl)quinolin-4-yl]amino]-2-oxopropyl]azetidin-1-yl]cyclohexyl]pyridin-2-one has a molecular weight of 2151.44 g/mol, XLogP of 19.15, 32 rotatable bonds, 7 hydrogen bond donors, and 28 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(1,1-difluoroethyl)-4-[3-[[1-[4-hydroxy-4-(1,3-thiazol-5-yl)cyclohexyl]azetidin-3-yl]amino]-3-oxopropyl]quinoline-2-carboxamide;6-(1,1-difluoroethyl)-4-[[3-[1-[4-hydroxy-4-(1,3-thiazol-5-yl)cyclohexyl]azetidin-3-yl]-2-oxopropyl]amino]quinoline-2-carbonitrile;6-(1,1-difluoroethyl)-4-[[2-oxo-3-[1-[4-(2-oxo-1-pyridinyl)cyclohexyl]azetidin-3-yl]propyl]amino]quinoline-2-carbonitrile;1-[4-[3-[3-[[6-(1,1-difluoroethyl)-2-(trifluoromethyl)quinolin-4-yl]amino]-2-oxopropyl]azetidin-1-yl]cyclohexyl]pyridin-2-one is sourced from PubChem (CID 160765677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).