7-[[(8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]methyl]-4-(4-fluorophenyl)quinoline-2-carboxamide;7-[[3-(difluoromethyl)piperazin-1-yl]methyl]-4-(4-fluorophenyl)quinoline-2-carboxamide;4-(4-fluorophenyl)-7-[[(3S)-3-methylpiperazin-1-yl]methyl]quinoline-2-carboxamide;4-(4-fluorophenyl)-7-[[(3R)-3-methylpiperazin-1-yl]methyl]quinoline-2-carboxamide;4-(4-fluorophenyl)-7-[[(2R)-2-methyl-5-(trifluoromethyl)piperazin-1-yl]methyl]quinoline-2-carboxamide

C113H114F10N20O5 — CID 157207993

IUPAC7-[[(8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]methyl]-4-(4-fluorophenyl)quinoline-2-carboxamide;7-[[3-(difluoromethyl)piperazin-1-yl]methyl]-4-(4-fluorophenyl)quinoline-2-carboxamide;4-(4-fluorophenyl)-7-[[(3S)-3-methylpiperazin-1-yl]methyl]quinoline-2-carboxamide;4-(4-fluorophenyl)-7-[[(3R)-3-methylpiperazin-1-yl]methyl]quinoline-2-carboxamide;4-(4-fluorophenyl)-7-[[(2R)-2-methyl-5-(trifluoromethyl)piperazin-1-yl]methyl]quinoline-2-carboxamide
SMILESC[C@@H]1CN(Cc2ccc3c(-c4ccc(F)cc4)cc(C(N)=O)nc3c2)CCN1.C[C@@H]1CNC(C(F)(F)F)CN1Cc1ccc2c(-c3ccc(F)cc3)cc(C(N)=O)nc2c1.C[C@H]1CN(Cc2ccc3c(-c4ccc(F)cc4)cc(C(N)=O)nc3c2)CCN1.NC(=O)c1cc(-c2ccc(F)cc2)c2ccc(CN3CCN4CCC[C@@H]4C3)cc2n1.NC(=O)c1cc(-c2ccc(F)cc2)c2ccc(CN3CCNC(C(F)F)C3)cc2n1
InChIInChI=1S/C24H25FN4O.C23H22F4N4O.C22H21F3N4O.2C22H23FN4O/c25-18-6-4-17(5-7-18)21-13-23(24(26)30)27-22-12-16(3-8-20(21)22)14-28-10-11-29-9-1-2-19(29)15-28;1-13-10-29-21(23(25,26)27)12-31(13)11-14-2-7-17-18(15-3-5-16(24)6-4-15)9-20(22(28)32)30-19(17)8-14;23-15-4-2-14(3-5-15)17-10-19(22(26)30)28-18-9-13(1-6-16(17)18)11-29-8-7-27-20(12-29)21(24)25;2*1-14-12-27(9-8-25-14)13-15-2-7-18-19(16-3-5-17(23)6-4-16)11-21(22(24)28)26-20(18)10-15/h3-8,12-13,19H,1-2,9-11,14-15H2,(H2,26,30);2-9,13,21,29H,10-12H2,1H3,(H2,28,32);1-6,9-10,20-21,27H,7-8,11-12H2,(H2,26,30);2*2-7,10-11,14,25H,8-9,12-13H2,1H3,(H2,24,28)/t19-;13-,21?;;2*14-/m11.10/s1
InChIKeyAROINBDDLFKTES-RFCSWRORSA-N
MW2022.27 g/mol
LogP16.33
Rot. Bonds21

About 7-[[(8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]methyl]-4-(4-fluorophenyl)quinoline-2-carboxamide;7-[[3-(difluoromethyl)piperazin-1-yl]methyl]-4-(4-fluorophenyl)quinoline-2-carboxamide;4-(4-fluorophenyl)-7-[[(3S)-3-methylpiperazin-1-yl]methyl]quinoline-2-carboxamide;4-(4-fluorophenyl)-7-[[(3R)-3-methylpiperazin-1-yl]methyl]quinoline-2-carboxamide;4-(4-fluorophenyl)-7-[[(2R)-2-methyl-5-(trifluoromethyl)piperazin-1-yl]methyl]quinoline-2-carboxamide

7-[[(8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]methyl]-4-(4-fluorophenyl)quinoline-2-carboxamide;7-[[3-(difluoromethyl)piperazin-1-yl]methyl]-4-(4-fluorophenyl)quinoline-2-carboxamide;4-(4-fluorophenyl)-7-[[(3S)-3-methylpiperazin-1-yl]methyl]quinoline-2-carboxamide;4-(4-fluorophenyl)-7-[[(3R)-3-methylpiperazin-1-yl]methyl]quinoline-2-carboxamide;4-(4-fluorophenyl)-7-[[(2R)-2-methyl-5-(trifluoromethyl)piperazin-1-yl]methyl]quinoline-2-carboxamide (PubChem CID 157207993) has the molecular formula C113H114F10N20O5 and a molecular weight of 2022.27 g/mol. Its IUPAC name is 7-[[(8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]methyl]-4-(4-fluorophenyl)quinoline-2-carboxamide;7-[[3-(difluoromethyl)piperazin-1-yl]methyl]-4-(4-fluorophenyl)quinoline-2-carboxamide;4-(4-fluorophenyl)-7-[[(3S)-3-methylpiperazin-1-yl]methyl]quinoline-2-carboxamide;4-(4-fluorophenyl)-7-[[(3R)-3-methylpiperazin-1-yl]methyl]quinoline-2-carboxamide;4-(4-fluorophenyl)-7-[[(2R)-2-methyl-5-(trifluoromethyl)piperazin-1-yl]methyl]quinoline-2-carboxamide.

Molecular Properties

Compound Name7-[[(8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]methyl]-4-(4-fluorophenyl)quinoline-2-carboxamide;7-[[3-(difluoromethyl)piperazin-1-yl]methyl]-4-(4-fluorophenyl)quinoline-2-carboxamide;4-(4-fluorophenyl)-7-[[(3S)-3-methylpiperazin-1-yl]methyl]quinoline-2-carboxamide;4-(4-fluorophenyl)-7-[[(3R)-3-methylpiperazin-1-yl]methyl]quinoline-2-carboxamide;4-(4-fluorophenyl)-7-[[(2R)-2-methyl-5-(trifluoromethyl)piperazin-1-yl]methyl]quinoline-2-carboxamide
PubChem CID157207993
Molecular FormulaC113H114F10N20O5
Molecular Weight2022.27 g/mol
Exact Mass2020.91
IUPAC Name7-[[(8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]methyl]-4-(4-fluorophenyl)quinoline-2-carboxamide;7-[[3-(difluoromethyl)piperazin-1-yl]methyl]-4-(4-fluorophenyl)quinoline-2-carboxamide;4-(4-fluorophenyl)-7-[[(3S)-3-methylpiperazin-1-yl]methyl]quinoline-2-carboxamide;4-(4-fluorophenyl)-7-[[(3R)-3-methylpiperazin-1-yl]methyl]quinoline-2-carboxamide;4-(4-fluorophenyl)-7-[[(2R)-2-methyl-5-(trifluoromethyl)piperazin-1-yl]methyl]quinoline-2-carboxamide
SMILESC[C@@H]1CN(Cc2ccc3c(-c4ccc(F)cc4)cc(C(N)=O)nc3c2)CCN1.C[C@@H]1CNC(C(F)(F)F)CN1Cc1ccc2c(-c3ccc(F)cc3)cc(C(N)=O)nc2c1.C[C@H]1CN(Cc2ccc3c(-c4ccc(F)cc4)cc(C(N)=O)nc3c2)CCN1.NC(=O)c1cc(-c2ccc(F)cc2)c2ccc(CN3CCN4CCC[C@@H]4C3)cc2n1.NC(=O)c1cc(-c2ccc(F)cc2)c2ccc(CN3CCNC(C(F)F)C3)cc2n1
InChIInChI=1S/C24H25FN4O.C23H22F4N4O.C22H21F3N4O.2C22H23FN4O/c25-18-6-4-17(5-7-18)21-13-23(24(26)30)27-22-12-16(3-8-20(21)22)14-28-10-11-29-9-1-2-19(29)15-28;1-13-10-29-21(23(25,26)27)12-31(13)11-14-2-7-17-18(15-3-5-16(24)6-4-15)9-20(22(28)32)30-19(17)8-14;23-15-4-2-14(3-5-15)17-10-19(22(26)30)28-18-9-13(1-6-16(17)18)11-29-8-7-27-20(12-29)21(24)25;2*1-14-12-27(9-8-25-14)13-15-2-7-18-19(16-3-5-17(23)6-4-16)11-21(22(24)28)26-20(18)10-15/h3-8,12-13,19H,1-2,9-11,14-15H2,(H2,26,30);2-9,13,21,29H,10-12H2,1H3,(H2,28,32);1-6,9-10,20-21,27H,7-8,11-12H2,(H2,26,30);2*2-7,10-11,14,25H,8-9,12-13H2,1H3,(H2,24,28)/t19-;13-,21?;;2*14-/m11.10/s1
InChIKeyAROINBDDLFKTES-RFCSWRORSA-N
XLogP16.33
TPSA347.46 Ų
H-Bond Donors9
H-Bond Acceptors20
Rotatable Bonds21
Heavy Atoms148
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002022.27
LogP ≤ 516.33
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1020

Analyze 7-[[(8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]methyl]-4-(4-fluorophenyl)quinoline-2-carboxamide;7-[[3-(difluoromethyl)piperazin-1-yl]methyl]-4-(4-fluorophenyl)quinoline-2-carboxamide;4-(4-fluorophenyl)-7-[[(3S)-3-methylpiperazin-1-yl]methyl]quinoline-2-carboxamide;4-(4-fluorophenyl)-7-[[(3R)-3-methylpiperazin-1-yl]methyl]quinoline-2-carboxamide;4-(4-fluorophenyl)-7-[[(2R)-2-methyl-5-(trifluoromethyl)piperazin-1-yl]methyl]quinoline-2-carboxamide with MolForge

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Related Compounds

Dirlotapide
CID 9917862
4-(4-Fluorophenyl)-7-[[3-(trifluoromethyl)piperazin-1-yl]methyl]quinoline-2-carboxamide
CID 89554852
N-[2-[methyl-[2-[methyl-[2-[(8-oxo-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaene-15-carbonyl)amino]ethyl]amino]ethyl]amino]ethyl]-8-oxo-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaene-15-carboxamide
CID 10818392
4-(4-fluorophenyl)-7-[[(3R)-3-methylpiperazin-1-yl]methyl]quinoline-2-carboxamide
CID 89554725
4-(4-fluorophenyl)-7-[[(2R)-2-methyl-5-(trifluoromethyl)piperazin-1-yl]methyl]quinoline-2-carboxamide
CID 89554726
4-(4-fluorophenyl)-7-[[(2S)-2-methyl-5-(trifluoromethyl)piperazin-1-yl]methyl]quinoline-2-carboxamide
CID 89554770
7-[(3-Acetamidopyrrolidin-1-yl)methyl]-4-(4-fluorophenyl)quinoline-2-carboxamide
CID 89554777
4-(4-Fluorophenyl)-7-[[2-(trifluoromethyl)pyrrolidin-1-yl]methyl]quinoline-2-carboxamide
CID 89554780
7-[[3-(Difluoromethyl)piperazin-1-yl]methyl]-4-(4-fluorophenyl)quinoline-2-carboxamide
CID 89554792
7-[(3-Tert-butylpiperazin-1-yl)methyl]-4-(4-fluorophenyl)quinoline-2-carboxamide
CID 89554793
7-[[(8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]methyl]-4-(4-fluorophenyl)quinoline-2-carboxamide
CID 89554799
4-(4-fluorophenyl)-7-[[(3S)-3-methylpiperazin-1-yl]methyl]quinoline-2-carboxamide
CID 89554801

Frequently Asked Questions

What is the IUPAC name of 7-[[(8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]methyl]-4-(4-fluorophenyl)quinoline-2-carboxamide;7-[[3-(difluoromethyl)piperazin-1-yl]methyl]-4-(4-fluorophenyl)quinoline-2-carboxamide;4-(4-fluorophenyl)-7-[[(3S)-3-methylpiperazin-1-yl]methyl]quinoline-2-carboxamide;4-(4-fluorophenyl)-7-[[(3R)-3-methylpiperazin-1-yl]methyl]quinoline-2-carboxamide;4-(4-fluorophenyl)-7-[[(2R)-2-methyl-5-(trifluoromethyl)piperazin-1-yl]methyl]quinoline-2-carboxamide?
The IUPAC name of 7-[[(8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]methyl]-4-(4-fluorophenyl)quinoline-2-carboxamide;7-[[3-(difluoromethyl)piperazin-1-yl]methyl]-4-(4-fluorophenyl)quinoline-2-carboxamide;4-(4-fluorophenyl)-7-[[(3S)-3-methylpiperazin-1-yl]methyl]quinoline-2-carboxamide;4-(4-fluorophenyl)-7-[[(3R)-3-methylpiperazin-1-yl]methyl]quinoline-2-carboxamide;4-(4-fluorophenyl)-7-[[(2R)-2-methyl-5-(trifluoromethyl)piperazin-1-yl]methyl]quinoline-2-carboxamide (CID 157207993) is 7-[[(8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]methyl]-4-(4-fluorophenyl)quinoline-2-carboxamide;7-[[3-(difluoromethyl)piperazin-1-yl]methyl]-4-(4-fluorophenyl)quinoline-2-carboxamide;4-(4-fluorophenyl)-7-[[(3S)-3-methylpiperazin-1-yl]methyl]quinoline-2-carboxamide;4-(4-fluorophenyl)-7-[[(3R)-3-methylpiperazin-1-yl]methyl]quinoline-2-carboxamide;4-(4-fluorophenyl)-7-[[(2R)-2-methyl-5-(trifluoromethyl)piperazin-1-yl]methyl]quinoline-2-carboxamide.
What is the SMILES notation for 7-[[(8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]methyl]-4-(4-fluorophenyl)quinoline-2-carboxamide;7-[[3-(difluoromethyl)piperazin-1-yl]methyl]-4-(4-fluorophenyl)quinoline-2-carboxamide;4-(4-fluorophenyl)-7-[[(3S)-3-methylpiperazin-1-yl]methyl]quinoline-2-carboxamide;4-(4-fluorophenyl)-7-[[(3R)-3-methylpiperazin-1-yl]methyl]quinoline-2-carboxamide;4-(4-fluorophenyl)-7-[[(2R)-2-methyl-5-(trifluoromethyl)piperazin-1-yl]methyl]quinoline-2-carboxamide?
The canonical SMILES for 7-[[(8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]methyl]-4-(4-fluorophenyl)quinoline-2-carboxamide;7-[[3-(difluoromethyl)piperazin-1-yl]methyl]-4-(4-fluorophenyl)quinoline-2-carboxamide;4-(4-fluorophenyl)-7-[[(3S)-3-methylpiperazin-1-yl]methyl]quinoline-2-carboxamide;4-(4-fluorophenyl)-7-[[(3R)-3-methylpiperazin-1-yl]methyl]quinoline-2-carboxamide;4-(4-fluorophenyl)-7-[[(2R)-2-methyl-5-(trifluoromethyl)piperazin-1-yl]methyl]quinoline-2-carboxamide is C[C@@H]1CN(Cc2ccc3c(-c4ccc(F)cc4)cc(C(N)=O)nc3c2)CCN1.C[C@@H]1CNC(C(F)(F)F)CN1Cc1ccc2c(-c3ccc(F)cc3)cc(C(N)=O)nc2c1.C[C@H]1CN(Cc2ccc3c(-c4ccc(F)cc4)cc(C(N)=O)nc3c2)CCN1.NC(=O)c1cc(-c2ccc(F)cc2)c2ccc(CN3CCN4CCC[C@@H]4C3)cc2n1.NC(=O)c1cc(-c2ccc(F)cc2)c2ccc(CN3CCNC(C(F)F)C3)cc2n1.
What is the InChIKey of 7-[[(8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]methyl]-4-(4-fluorophenyl)quinoline-2-carboxamide;7-[[3-(difluoromethyl)piperazin-1-yl]methyl]-4-(4-fluorophenyl)quinoline-2-carboxamide;4-(4-fluorophenyl)-7-[[(3S)-3-methylpiperazin-1-yl]methyl]quinoline-2-carboxamide;4-(4-fluorophenyl)-7-[[(3R)-3-methylpiperazin-1-yl]methyl]quinoline-2-carboxamide;4-(4-fluorophenyl)-7-[[(2R)-2-methyl-5-(trifluoromethyl)piperazin-1-yl]methyl]quinoline-2-carboxamide?
The InChIKey is AROINBDDLFKTES-RFCSWRORSA-N. The full InChI is InChI=1S/C24H25FN4O.C23H22F4N4O.C22H21F3N4O.2C22H23FN4O/c25-18-6-4-17(5-7-18)21-13-23(24(26)30)27-22-12-16(3-8-20(21)22)14-28-10-11-29-9-1-2-19(29)15-28;1-13-10-29-21(23(25,26)27)12-31(13)11-14-2-7-17-18(15-3-5-16(24)6-4-15)9-20(22(28)32)30-19(17)8-14;23-15-4-2-14(3-5-15)17-10-19(22(26)30)28-18-9-13(1-6-16(17)18)11-29-8-7-27-20(12-29)21(24)25;2*1-14-12-27(9-8-25-14)13-15-2-7-18-19(16-3-5-17(23)6-4-16)11-21(22(24)28)26-20(18)10-15/h3-8,12-13,19H,1-2,9-11,14-15H2,(H2,26,30);2-9,13,21,29H,10-12H2,1H3,(H2,28,32);1-6,9-10,20-21,27H,7-8,11-12H2,(H2,26,30);2*2-7,10-11,14,25H,8-9,12-13H2,1H3,(H2,24,28)/t19-;13-,21?;;2*14-/m11.10/s1.
What are the key properties of 7-[[(8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]methyl]-4-(4-fluorophenyl)quinoline-2-carboxamide;7-[[3-(difluoromethyl)piperazin-1-yl]methyl]-4-(4-fluorophenyl)quinoline-2-carboxamide;4-(4-fluorophenyl)-7-[[(3S)-3-methylpiperazin-1-yl]methyl]quinoline-2-carboxamide;4-(4-fluorophenyl)-7-[[(3R)-3-methylpiperazin-1-yl]methyl]quinoline-2-carboxamide;4-(4-fluorophenyl)-7-[[(2R)-2-methyl-5-(trifluoromethyl)piperazin-1-yl]methyl]quinoline-2-carboxamide?
7-[[(8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]methyl]-4-(4-fluorophenyl)quinoline-2-carboxamide;7-[[3-(difluoromethyl)piperazin-1-yl]methyl]-4-(4-fluorophenyl)quinoline-2-carboxamide;4-(4-fluorophenyl)-7-[[(3S)-3-methylpiperazin-1-yl]methyl]quinoline-2-carboxamide;4-(4-fluorophenyl)-7-[[(3R)-3-methylpiperazin-1-yl]methyl]quinoline-2-carboxamide;4-(4-fluorophenyl)-7-[[(2R)-2-methyl-5-(trifluoromethyl)piperazin-1-yl]methyl]quinoline-2-carboxamide has a molecular weight of 2022.27 g/mol, XLogP of 16.33, 21 rotatable bonds, 9 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[[(8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]methyl]-4-(4-fluorophenyl)quinoline-2-carboxamide;7-[[3-(difluoromethyl)piperazin-1-yl]methyl]-4-(4-fluorophenyl)quinoline-2-carboxamide;4-(4-fluorophenyl)-7-[[(3S)-3-methylpiperazin-1-yl]methyl]quinoline-2-carboxamide;4-(4-fluorophenyl)-7-[[(3R)-3-methylpiperazin-1-yl]methyl]quinoline-2-carboxamide;4-(4-fluorophenyl)-7-[[(2R)-2-methyl-5-(trifluoromethyl)piperazin-1-yl]methyl]quinoline-2-carboxamide is sourced from PubChem (CID 157207993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).