azetidin-1-yl-[2-[(1R)-1-[4-(6-fluoroquinolin-4-yl)cyclohexyl]ethyl]-3H-benzimidazol-5-yl]methanone;4-[4-[(1R)-1-(6-chloro-1H-benzimidazol-2-yl)ethyl]piperazin-1-yl]-6-fluoroquinoline;4-[4-[(1R)-1-(5,6-difluoro-1H-benzimidazol-2-yl)ethyl]piperazin-1-yl]-6-fluoroquinoline;6-fluoro-4-[4-[(1R)-1-(6-fluoro-1H-benzimidazol-2-yl)ethyl]piperazin-1-yl]quinoline

C94H91ClF7N19O — CID 157481323

IUPACazetidin-1-yl-[2-[(1R)-1-[4-(6-fluoroquinolin-4-yl)cyclohexyl]ethyl]-3H-benzimidazol-5-yl]methanone;4-[4-[(1R)-1-(6-chloro-1H-benzimidazol-2-yl)ethyl]piperazin-1-yl]-6-fluoroquinoline;4-[4-[(1R)-1-(5,6-difluoro-1H-benzimidazol-2-yl)ethyl]piperazin-1-yl]-6-fluoroquinoline;6-fluoro-4-[4-[(1R)-1-(6-fluoro-1H-benzimidazol-2-yl)ethyl]piperazin-1-yl]quinoline
SMILESC[C@@H](c1nc2ccc(C(=O)N3CCC3)cc2[nH]1)C1CCC(c2ccnc3ccc(F)cc23)CC1.C[C@H](c1nc2cc(F)c(F)cc2[nH]1)N1CCN(c2ccnc3ccc(F)cc23)CC1.C[C@H](c1nc2ccc(Cl)cc2[nH]1)N1CCN(c2ccnc3ccc(F)cc23)CC1.C[C@H](c1nc2ccc(F)cc2[nH]1)N1CCN(c2ccnc3ccc(F)cc23)CC1
InChIInChI=1S/C28H29FN4O.C22H21ClFN5.C22H20F3N5.C22H21F2N5/c1-17(27-31-25-9-7-20(15-26(25)32-27)28(34)33-13-2-14-33)18-3-5-19(6-4-18)22-11-12-30-24-10-8-21(29)16-23(22)24;1-14(22-26-19-4-2-15(23)12-20(19)27-22)28-8-10-29(11-9-28)21-6-7-25-18-5-3-16(24)13-17(18)21;1-13(22-27-19-11-16(24)17(25)12-20(19)28-22)29-6-8-30(9-7-29)21-4-5-26-18-3-2-14(23)10-15(18)21;1-14(22-26-19-5-3-16(24)13-20(19)27-22)28-8-10-29(11-9-28)21-6-7-25-18-4-2-15(23)12-17(18)21/h7-12,15-19H,2-6,13-14H2,1H3,(H,31,32);2-7,12-14H,8-11H2,1H3,(H,26,27);2-5,10-13H,6-9H2,1H3,(H,27,28);2-7,12-14H,8-11H2,1H3,(H,26,27)/t17-,18?,19?;14-;13-;14-/m1111/s1
InChIKeyBWESAHPQGOTEPJ-IJHVTDNPSA-N
MW1671.33 g/mol
LogP19.64
Rot. Bonds13

About azetidin-1-yl-[2-[(1R)-1-[4-(6-fluoroquinolin-4-yl)cyclohexyl]ethyl]-3H-benzimidazol-5-yl]methanone;4-[4-[(1R)-1-(6-chloro-1H-benzimidazol-2-yl)ethyl]piperazin-1-yl]-6-fluoroquinoline;4-[4-[(1R)-1-(5,6-difluoro-1H-benzimidazol-2-yl)ethyl]piperazin-1-yl]-6-fluoroquinoline;6-fluoro-4-[4-[(1R)-1-(6-fluoro-1H-benzimidazol-2-yl)ethyl]piperazin-1-yl]quinoline

azetidin-1-yl-[2-[(1R)-1-[4-(6-fluoroquinolin-4-yl)cyclohexyl]ethyl]-3H-benzimidazol-5-yl]methanone;4-[4-[(1R)-1-(6-chloro-1H-benzimidazol-2-yl)ethyl]piperazin-1-yl]-6-fluoroquinoline;4-[4-[(1R)-1-(5,6-difluoro-1H-benzimidazol-2-yl)ethyl]piperazin-1-yl]-6-fluoroquinoline;6-fluoro-4-[4-[(1R)-1-(6-fluoro-1H-benzimidazol-2-yl)ethyl]piperazin-1-yl]quinoline (PubChem CID 157481323) has the molecular formula C94H91ClF7N19O and a molecular weight of 1671.33 g/mol. Its IUPAC name is azetidin-1-yl-[2-[(1R)-1-[4-(6-fluoroquinolin-4-yl)cyclohexyl]ethyl]-3H-benzimidazol-5-yl]methanone;4-[4-[(1R)-1-(6-chloro-1H-benzimidazol-2-yl)ethyl]piperazin-1-yl]-6-fluoroquinoline;4-[4-[(1R)-1-(5,6-difluoro-1H-benzimidazol-2-yl)ethyl]piperazin-1-yl]-6-fluoroquinoline;6-fluoro-4-[4-[(1R)-1-(6-fluoro-1H-benzimidazol-2-yl)ethyl]piperazin-1-yl]quinoline.

Molecular Properties

Compound Nameazetidin-1-yl-[2-[(1R)-1-[4-(6-fluoroquinolin-4-yl)cyclohexyl]ethyl]-3H-benzimidazol-5-yl]methanone;4-[4-[(1R)-1-(6-chloro-1H-benzimidazol-2-yl)ethyl]piperazin-1-yl]-6-fluoroquinoline;4-[4-[(1R)-1-(5,6-difluoro-1H-benzimidazol-2-yl)ethyl]piperazin-1-yl]-6-fluoroquinoline;6-fluoro-4-[4-[(1R)-1-(6-fluoro-1H-benzimidazol-2-yl)ethyl]piperazin-1-yl]quinoline
PubChem CID157481323
Molecular FormulaC94H91ClF7N19O
Molecular Weight1671.33 g/mol
Exact Mass1669.72
IUPAC Nameazetidin-1-yl-[2-[(1R)-1-[4-(6-fluoroquinolin-4-yl)cyclohexyl]ethyl]-3H-benzimidazol-5-yl]methanone;4-[4-[(1R)-1-(6-chloro-1H-benzimidazol-2-yl)ethyl]piperazin-1-yl]-6-fluoroquinoline;4-[4-[(1R)-1-(5,6-difluoro-1H-benzimidazol-2-yl)ethyl]piperazin-1-yl]-6-fluoroquinoline;6-fluoro-4-[4-[(1R)-1-(6-fluoro-1H-benzimidazol-2-yl)ethyl]piperazin-1-yl]quinoline
SMILESC[C@@H](c1nc2ccc(C(=O)N3CCC3)cc2[nH]1)C1CCC(c2ccnc3ccc(F)cc23)CC1.C[C@H](c1nc2cc(F)c(F)cc2[nH]1)N1CCN(c2ccnc3ccc(F)cc23)CC1.C[C@H](c1nc2ccc(Cl)cc2[nH]1)N1CCN(c2ccnc3ccc(F)cc23)CC1.C[C@H](c1nc2ccc(F)cc2[nH]1)N1CCN(c2ccnc3ccc(F)cc23)CC1
InChIInChI=1S/C28H29FN4O.C22H21ClFN5.C22H20F3N5.C22H21F2N5/c1-17(27-31-25-9-7-20(15-26(25)32-27)28(34)33-13-2-14-33)18-3-5-19(6-4-18)22-11-12-30-24-10-8-21(29)16-23(22)24;1-14(22-26-19-4-2-15(23)12-20(19)27-22)28-8-10-29(11-9-28)21-6-7-25-18-5-3-16(24)13-17(18)21;1-13(22-27-19-11-16(24)17(25)12-20(19)28-22)29-6-8-30(9-7-29)21-4-5-26-18-3-2-14(23)10-15(18)21;1-14(22-26-19-5-3-16(24)13-20(19)27-22)28-8-10-29(11-9-28)21-6-7-25-18-4-2-15(23)12-17(18)21/h7-12,15-19H,2-6,13-14H2,1H3,(H,31,32);2-7,12-14H,8-11H2,1H3,(H,26,27);2-5,10-13H,6-9H2,1H3,(H,27,28);2-7,12-14H,8-11H2,1H3,(H,26,27)/t17-,18?,19?;14-;13-;14-/m1111/s1
InChIKeyBWESAHPQGOTEPJ-IJHVTDNPSA-N
XLogP19.64
TPSA206.03 Ų
H-Bond Donors4
H-Bond Acceptors15
Rotatable Bonds13
Heavy Atoms122
Complexity

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001671.33
LogP ≤ 519.64
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1015

Analyze azetidin-1-yl-[2-[(1R)-1-[4-(6-fluoroquinolin-4-yl)cyclohexyl]ethyl]-3H-benzimidazol-5-yl]methanone;4-[4-[(1R)-1-(6-chloro-1H-benzimidazol-2-yl)ethyl]piperazin-1-yl]-6-fluoroquinoline;4-[4-[(1R)-1-(5,6-difluoro-1H-benzimidazol-2-yl)ethyl]piperazin-1-yl]-6-fluoroquinoline;6-fluoro-4-[4-[(1R)-1-(6-fluoro-1H-benzimidazol-2-yl)ethyl]piperazin-1-yl]quinoline with MolForge

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Frequently Asked Questions

What is the IUPAC name of azetidin-1-yl-[2-[(1R)-1-[4-(6-fluoroquinolin-4-yl)cyclohexyl]ethyl]-3H-benzimidazol-5-yl]methanone;4-[4-[(1R)-1-(6-chloro-1H-benzimidazol-2-yl)ethyl]piperazin-1-yl]-6-fluoroquinoline;4-[4-[(1R)-1-(5,6-difluoro-1H-benzimidazol-2-yl)ethyl]piperazin-1-yl]-6-fluoroquinoline;6-fluoro-4-[4-[(1R)-1-(6-fluoro-1H-benzimidazol-2-yl)ethyl]piperazin-1-yl]quinoline?
The IUPAC name of azetidin-1-yl-[2-[(1R)-1-[4-(6-fluoroquinolin-4-yl)cyclohexyl]ethyl]-3H-benzimidazol-5-yl]methanone;4-[4-[(1R)-1-(6-chloro-1H-benzimidazol-2-yl)ethyl]piperazin-1-yl]-6-fluoroquinoline;4-[4-[(1R)-1-(5,6-difluoro-1H-benzimidazol-2-yl)ethyl]piperazin-1-yl]-6-fluoroquinoline;6-fluoro-4-[4-[(1R)-1-(6-fluoro-1H-benzimidazol-2-yl)ethyl]piperazin-1-yl]quinoline (CID 157481323) is azetidin-1-yl-[2-[(1R)-1-[4-(6-fluoroquinolin-4-yl)cyclohexyl]ethyl]-3H-benzimidazol-5-yl]methanone;4-[4-[(1R)-1-(6-chloro-1H-benzimidazol-2-yl)ethyl]piperazin-1-yl]-6-fluoroquinoline;4-[4-[(1R)-1-(5,6-difluoro-1H-benzimidazol-2-yl)ethyl]piperazin-1-yl]-6-fluoroquinoline;6-fluoro-4-[4-[(1R)-1-(6-fluoro-1H-benzimidazol-2-yl)ethyl]piperazin-1-yl]quinoline.
What is the SMILES notation for azetidin-1-yl-[2-[(1R)-1-[4-(6-fluoroquinolin-4-yl)cyclohexyl]ethyl]-3H-benzimidazol-5-yl]methanone;4-[4-[(1R)-1-(6-chloro-1H-benzimidazol-2-yl)ethyl]piperazin-1-yl]-6-fluoroquinoline;4-[4-[(1R)-1-(5,6-difluoro-1H-benzimidazol-2-yl)ethyl]piperazin-1-yl]-6-fluoroquinoline;6-fluoro-4-[4-[(1R)-1-(6-fluoro-1H-benzimidazol-2-yl)ethyl]piperazin-1-yl]quinoline?
The canonical SMILES for azetidin-1-yl-[2-[(1R)-1-[4-(6-fluoroquinolin-4-yl)cyclohexyl]ethyl]-3H-benzimidazol-5-yl]methanone;4-[4-[(1R)-1-(6-chloro-1H-benzimidazol-2-yl)ethyl]piperazin-1-yl]-6-fluoroquinoline;4-[4-[(1R)-1-(5,6-difluoro-1H-benzimidazol-2-yl)ethyl]piperazin-1-yl]-6-fluoroquinoline;6-fluoro-4-[4-[(1R)-1-(6-fluoro-1H-benzimidazol-2-yl)ethyl]piperazin-1-yl]quinoline is C[C@@H](c1nc2ccc(C(=O)N3CCC3)cc2[nH]1)C1CCC(c2ccnc3ccc(F)cc23)CC1.C[C@H](c1nc2cc(F)c(F)cc2[nH]1)N1CCN(c2ccnc3ccc(F)cc23)CC1.C[C@H](c1nc2ccc(Cl)cc2[nH]1)N1CCN(c2ccnc3ccc(F)cc23)CC1.C[C@H](c1nc2ccc(F)cc2[nH]1)N1CCN(c2ccnc3ccc(F)cc23)CC1.
What is the InChIKey of azetidin-1-yl-[2-[(1R)-1-[4-(6-fluoroquinolin-4-yl)cyclohexyl]ethyl]-3H-benzimidazol-5-yl]methanone;4-[4-[(1R)-1-(6-chloro-1H-benzimidazol-2-yl)ethyl]piperazin-1-yl]-6-fluoroquinoline;4-[4-[(1R)-1-(5,6-difluoro-1H-benzimidazol-2-yl)ethyl]piperazin-1-yl]-6-fluoroquinoline;6-fluoro-4-[4-[(1R)-1-(6-fluoro-1H-benzimidazol-2-yl)ethyl]piperazin-1-yl]quinoline?
The InChIKey is BWESAHPQGOTEPJ-IJHVTDNPSA-N. The full InChI is InChI=1S/C28H29FN4O.C22H21ClFN5.C22H20F3N5.C22H21F2N5/c1-17(27-31-25-9-7-20(15-26(25)32-27)28(34)33-13-2-14-33)18-3-5-19(6-4-18)22-11-12-30-24-10-8-21(29)16-23(22)24;1-14(22-26-19-4-2-15(23)12-20(19)27-22)28-8-10-29(11-9-28)21-6-7-25-18-5-3-16(24)13-17(18)21;1-13(22-27-19-11-16(24)17(25)12-20(19)28-22)29-6-8-30(9-7-29)21-4-5-26-18-3-2-14(23)10-15(18)21;1-14(22-26-19-5-3-16(24)13-20(19)27-22)28-8-10-29(11-9-28)21-6-7-25-18-4-2-15(23)12-17(18)21/h7-12,15-19H,2-6,13-14H2,1H3,(H,31,32);2-7,12-14H,8-11H2,1H3,(H,26,27);2-5,10-13H,6-9H2,1H3,(H,27,28);2-7,12-14H,8-11H2,1H3,(H,26,27)/t17-,18?,19?;14-;13-;14-/m1111/s1.
What are the key properties of azetidin-1-yl-[2-[(1R)-1-[4-(6-fluoroquinolin-4-yl)cyclohexyl]ethyl]-3H-benzimidazol-5-yl]methanone;4-[4-[(1R)-1-(6-chloro-1H-benzimidazol-2-yl)ethyl]piperazin-1-yl]-6-fluoroquinoline;4-[4-[(1R)-1-(5,6-difluoro-1H-benzimidazol-2-yl)ethyl]piperazin-1-yl]-6-fluoroquinoline;6-fluoro-4-[4-[(1R)-1-(6-fluoro-1H-benzimidazol-2-yl)ethyl]piperazin-1-yl]quinoline?
azetidin-1-yl-[2-[(1R)-1-[4-(6-fluoroquinolin-4-yl)cyclohexyl]ethyl]-3H-benzimidazol-5-yl]methanone;4-[4-[(1R)-1-(6-chloro-1H-benzimidazol-2-yl)ethyl]piperazin-1-yl]-6-fluoroquinoline;4-[4-[(1R)-1-(5,6-difluoro-1H-benzimidazol-2-yl)ethyl]piperazin-1-yl]-6-fluoroquinoline;6-fluoro-4-[4-[(1R)-1-(6-fluoro-1H-benzimidazol-2-yl)ethyl]piperazin-1-yl]quinoline has a molecular weight of 1671.33 g/mol, XLogP of 19.64, 13 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for azetidin-1-yl-[2-[(1R)-1-[4-(6-fluoroquinolin-4-yl)cyclohexyl]ethyl]-3H-benzimidazol-5-yl]methanone;4-[4-[(1R)-1-(6-chloro-1H-benzimidazol-2-yl)ethyl]piperazin-1-yl]-6-fluoroquinoline;4-[4-[(1R)-1-(5,6-difluoro-1H-benzimidazol-2-yl)ethyl]piperazin-1-yl]-6-fluoroquinoline;6-fluoro-4-[4-[(1R)-1-(6-fluoro-1H-benzimidazol-2-yl)ethyl]piperazin-1-yl]quinoline is sourced from PubChem (CID 157481323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).