5-chloro-N-[3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-1-bicyclo[1.1.1]pentanyl]-4-methylpyridine-2-carboxamide;N-[(3S)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-3-methyl-1-bicyclo[2.2.2]octanyl]-4-(difluoromethyl)thiophene-2-carboxamide;N-[(3S)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-3-methyl-1-bicyclo[2.2.2]octanyl]-5-methylpyrazine-2-carboxamide;N-[(3S)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-3-methyl-1-bicyclo[2.2.2]octanyl]quinoxaline-2-carboxamide

C92H94Cl5F6N13O12S — CID 159757477

IUPAC5-chloro-N-[3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-1-bicyclo[1.1.1]pentanyl]-4-methylpyridine-2-carboxamide;N-[(3S)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-3-methyl-1-bicyclo[2.2.2]octanyl]-4-(difluoromethyl)thiophene-2-carboxamide;N-[(3S)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-3-methyl-1-bicyclo[2.2.2]octanyl]-5-methylpyrazine-2-carboxamide;N-[(3S)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-3-methyl-1-bicyclo[2.2.2]octanyl]quinoxaline-2-carboxamide
SMILESC[C@H]1CC2(NC(=O)c3cc(C(F)F)cs3)CCC1(NC(=O)COc1ccc(Cl)c(F)c1)CC2.C[C@H]1CC2(NC(=O)c3cnc4ccccc4n3)CCC1(NC(=O)COc1ccc(Cl)c(F)c1)CC2.Cc1cc(C(=O)NC23CC(NC(=O)COc4ccc(Cl)c(F)c4)(C2)C3)ncc1Cl.Cc1cnc(C(=O)NC23CCC(NC(=O)COc4ccc(Cl)c(F)c4)(CC2)[C@@H](C)C3)cn1
InChIInChI=1S/C26H26ClFN4O3.C23H24ClF3N2O3S.C23H26ClFN4O3.C20H18Cl2FN3O3/c1-16-13-25(32-24(34)22-14-29-20-4-2-3-5-21(20)30-22)8-10-26(16,11-9-25)31-23(33)15-35-17-6-7-18(27)19(28)12-17;1-13-10-22(29-21(31)18-8-14(12-33-18)20(26)27)4-6-23(13,7-5-22)28-19(30)11-32-15-2-3-16(24)17(25)9-15;1-14-10-22(29-21(31)19-12-26-15(2)11-27-19)5-7-23(14,8-6-22)28-20(30)13-32-16-3-4-17(24)18(25)9-16;1-11-4-16(24-6-14(11)22)18(28)26-20-8-19(9-20,10-20)25-17(27)7-29-12-2-3-13(21)15(23)5-12/h2-7,12,14,16H,8-11,13,15H2,1H3,(H,31,33)(H,32,34);2-3,8-9,12-13,20H,4-7,10-11H2,1H3,(H,28,30)(H,29,31);3-4,9,11-12,14H,5-8,10,13H2,1-2H3,(H,28,30)(H,29,31);2-6H,7-10H2,1H3,(H,25,27)(H,26,28)/t16-,25?,26?;13-,22?,23?;14-,22?,23?;/m000./s1
InChIKeyNELKPTOGBYLEFP-IUBKEITNSA-N
MW1897.16 g/mol
LogP16.96
Rot. Bonds25

About 5-chloro-N-[3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-1-bicyclo[1.1.1]pentanyl]-4-methylpyridine-2-carboxamide;N-[(3S)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-3-methyl-1-bicyclo[2.2.2]octanyl]-4-(difluoromethyl)thiophene-2-carboxamide;N-[(3S)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-3-methyl-1-bicyclo[2.2.2]octanyl]-5-methylpyrazine-2-carboxamide;N-[(3S)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-3-methyl-1-bicyclo[2.2.2]octanyl]quinoxaline-2-carboxamide

5-chloro-N-[3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-1-bicyclo[1.1.1]pentanyl]-4-methylpyridine-2-carboxamide;N-[(3S)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-3-methyl-1-bicyclo[2.2.2]octanyl]-4-(difluoromethyl)thiophene-2-carboxamide;N-[(3S)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-3-methyl-1-bicyclo[2.2.2]octanyl]-5-methylpyrazine-2-carboxamide;N-[(3S)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-3-methyl-1-bicyclo[2.2.2]octanyl]quinoxaline-2-carboxamide (PubChem CID 159757477) has the molecular formula C92H94Cl5F6N13O12S and a molecular weight of 1897.16 g/mol. Its IUPAC name is 5-chloro-N-[3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-1-bicyclo[1.1.1]pentanyl]-4-methylpyridine-2-carboxamide;N-[(3S)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-3-methyl-1-bicyclo[2.2.2]octanyl]-4-(difluoromethyl)thiophene-2-carboxamide;N-[(3S)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-3-methyl-1-bicyclo[2.2.2]octanyl]-5-methylpyrazine-2-carboxamide;N-[(3S)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-3-methyl-1-bicyclo[2.2.2]octanyl]quinoxaline-2-carboxamide.

Molecular Properties

Compound Name5-chloro-N-[3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-1-bicyclo[1.1.1]pentanyl]-4-methylpyridine-2-carboxamide;N-[(3S)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-3-methyl-1-bicyclo[2.2.2]octanyl]-4-(difluoromethyl)thiophene-2-carboxamide;N-[(3S)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-3-methyl-1-bicyclo[2.2.2]octanyl]-5-methylpyrazine-2-carboxamide;N-[(3S)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-3-methyl-1-bicyclo[2.2.2]octanyl]quinoxaline-2-carboxamide
PubChem CID159757477
Molecular FormulaC92H94Cl5F6N13O12S
Molecular Weight1897.16 g/mol
Exact Mass1893.52
IUPAC Name5-chloro-N-[3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-1-bicyclo[1.1.1]pentanyl]-4-methylpyridine-2-carboxamide;N-[(3S)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-3-methyl-1-bicyclo[2.2.2]octanyl]-4-(difluoromethyl)thiophene-2-carboxamide;N-[(3S)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-3-methyl-1-bicyclo[2.2.2]octanyl]-5-methylpyrazine-2-carboxamide;N-[(3S)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-3-methyl-1-bicyclo[2.2.2]octanyl]quinoxaline-2-carboxamide
SMILESC[C@H]1CC2(NC(=O)c3cc(C(F)F)cs3)CCC1(NC(=O)COc1ccc(Cl)c(F)c1)CC2.C[C@H]1CC2(NC(=O)c3cnc4ccccc4n3)CCC1(NC(=O)COc1ccc(Cl)c(F)c1)CC2.Cc1cc(C(=O)NC23CC(NC(=O)COc4ccc(Cl)c(F)c4)(C2)C3)ncc1Cl.Cc1cnc(C(=O)NC23CCC(NC(=O)COc4ccc(Cl)c(F)c4)(CC2)[C@@H](C)C3)cn1
InChIInChI=1S/C26H26ClFN4O3.C23H24ClF3N2O3S.C23H26ClFN4O3.C20H18Cl2FN3O3/c1-16-13-25(32-24(34)22-14-29-20-4-2-3-5-21(20)30-22)8-10-26(16,11-9-25)31-23(33)15-35-17-6-7-18(27)19(28)12-17;1-13-10-22(29-21(31)18-8-14(12-33-18)20(26)27)4-6-23(13,7-5-22)28-19(30)11-32-15-2-3-16(24)17(25)9-15;1-14-10-22(29-21(31)19-12-26-15(2)11-27-19)5-7-23(14,8-6-22)28-20(30)13-32-16-3-4-17(24)18(25)9-16;1-11-4-16(24-6-14(11)22)18(28)26-20-8-19(9-20,10-20)25-17(27)7-29-12-2-3-13(21)15(23)5-12/h2-7,12,14,16H,8-11,13,15H2,1H3,(H,31,33)(H,32,34);2-3,8-9,12-13,20H,4-7,10-11H2,1H3,(H,28,30)(H,29,31);3-4,9,11-12,14H,5-8,10,13H2,1-2H3,(H,28,30)(H,29,31);2-6H,7-10H2,1H3,(H,25,27)(H,26,28)/t16-,25?,26?;13-,22?,23?;14-,22?,23?;/m000./s1
InChIKeyNELKPTOGBYLEFP-IUBKEITNSA-N
XLogP16.96
TPSA334.17 Ų
H-Bond Donors8
H-Bond Acceptors18
Rotatable Bonds25
Heavy Atoms129
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001897.16
LogP ≤ 516.96
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1018

Analyze 5-chloro-N-[3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-1-bicyclo[1.1.1]pentanyl]-4-methylpyridine-2-carboxamide;N-[(3S)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-3-methyl-1-bicyclo[2.2.2]octanyl]-4-(difluoromethyl)thiophene-2-carboxamide;N-[(3S)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-3-methyl-1-bicyclo[2.2.2]octanyl]-5-methylpyrazine-2-carboxamide;N-[(3S)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-3-methyl-1-bicyclo[2.2.2]octanyl]quinoxaline-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-[3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-1-bicyclo[1.1.1]pentanyl]-4-methylpyridine-2-carboxamide;N-[(3S)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-3-methyl-1-bicyclo[2.2.2]octanyl]-4-(difluoromethyl)thiophene-2-carboxamide;N-[(3S)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-3-methyl-1-bicyclo[2.2.2]octanyl]-5-methylpyrazine-2-carboxamide;N-[(3S)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-3-methyl-1-bicyclo[2.2.2]octanyl]quinoxaline-2-carboxamide?
The IUPAC name of 5-chloro-N-[3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-1-bicyclo[1.1.1]pentanyl]-4-methylpyridine-2-carboxamide;N-[(3S)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-3-methyl-1-bicyclo[2.2.2]octanyl]-4-(difluoromethyl)thiophene-2-carboxamide;N-[(3S)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-3-methyl-1-bicyclo[2.2.2]octanyl]-5-methylpyrazine-2-carboxamide;N-[(3S)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-3-methyl-1-bicyclo[2.2.2]octanyl]quinoxaline-2-carboxamide (CID 159757477) is 5-chloro-N-[3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-1-bicyclo[1.1.1]pentanyl]-4-methylpyridine-2-carboxamide;N-[(3S)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-3-methyl-1-bicyclo[2.2.2]octanyl]-4-(difluoromethyl)thiophene-2-carboxamide;N-[(3S)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-3-methyl-1-bicyclo[2.2.2]octanyl]-5-methylpyrazine-2-carboxamide;N-[(3S)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-3-methyl-1-bicyclo[2.2.2]octanyl]quinoxaline-2-carboxamide.
What is the SMILES notation for 5-chloro-N-[3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-1-bicyclo[1.1.1]pentanyl]-4-methylpyridine-2-carboxamide;N-[(3S)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-3-methyl-1-bicyclo[2.2.2]octanyl]-4-(difluoromethyl)thiophene-2-carboxamide;N-[(3S)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-3-methyl-1-bicyclo[2.2.2]octanyl]-5-methylpyrazine-2-carboxamide;N-[(3S)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-3-methyl-1-bicyclo[2.2.2]octanyl]quinoxaline-2-carboxamide?
The canonical SMILES for 5-chloro-N-[3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-1-bicyclo[1.1.1]pentanyl]-4-methylpyridine-2-carboxamide;N-[(3S)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-3-methyl-1-bicyclo[2.2.2]octanyl]-4-(difluoromethyl)thiophene-2-carboxamide;N-[(3S)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-3-methyl-1-bicyclo[2.2.2]octanyl]-5-methylpyrazine-2-carboxamide;N-[(3S)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-3-methyl-1-bicyclo[2.2.2]octanyl]quinoxaline-2-carboxamide is C[C@H]1CC2(NC(=O)c3cc(C(F)F)cs3)CCC1(NC(=O)COc1ccc(Cl)c(F)c1)CC2.C[C@H]1CC2(NC(=O)c3cnc4ccccc4n3)CCC1(NC(=O)COc1ccc(Cl)c(F)c1)CC2.Cc1cc(C(=O)NC23CC(NC(=O)COc4ccc(Cl)c(F)c4)(C2)C3)ncc1Cl.Cc1cnc(C(=O)NC23CCC(NC(=O)COc4ccc(Cl)c(F)c4)(CC2)[C@@H](C)C3)cn1.
What is the InChIKey of 5-chloro-N-[3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-1-bicyclo[1.1.1]pentanyl]-4-methylpyridine-2-carboxamide;N-[(3S)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-3-methyl-1-bicyclo[2.2.2]octanyl]-4-(difluoromethyl)thiophene-2-carboxamide;N-[(3S)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-3-methyl-1-bicyclo[2.2.2]octanyl]-5-methylpyrazine-2-carboxamide;N-[(3S)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-3-methyl-1-bicyclo[2.2.2]octanyl]quinoxaline-2-carboxamide?
The InChIKey is NELKPTOGBYLEFP-IUBKEITNSA-N. The full InChI is InChI=1S/C26H26ClFN4O3.C23H24ClF3N2O3S.C23H26ClFN4O3.C20H18Cl2FN3O3/c1-16-13-25(32-24(34)22-14-29-20-4-2-3-5-21(20)30-22)8-10-26(16,11-9-25)31-23(33)15-35-17-6-7-18(27)19(28)12-17;1-13-10-22(29-21(31)18-8-14(12-33-18)20(26)27)4-6-23(13,7-5-22)28-19(30)11-32-15-2-3-16(24)17(25)9-15;1-14-10-22(29-21(31)19-12-26-15(2)11-27-19)5-7-23(14,8-6-22)28-20(30)13-32-16-3-4-17(24)18(25)9-16;1-11-4-16(24-6-14(11)22)18(28)26-20-8-19(9-20,10-20)25-17(27)7-29-12-2-3-13(21)15(23)5-12/h2-7,12,14,16H,8-11,13,15H2,1H3,(H,31,33)(H,32,34);2-3,8-9,12-13,20H,4-7,10-11H2,1H3,(H,28,30)(H,29,31);3-4,9,11-12,14H,5-8,10,13H2,1-2H3,(H,28,30)(H,29,31);2-6H,7-10H2,1H3,(H,25,27)(H,26,28)/t16-,25?,26?;13-,22?,23?;14-,22?,23?;/m000./s1.
What are the key properties of 5-chloro-N-[3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-1-bicyclo[1.1.1]pentanyl]-4-methylpyridine-2-carboxamide;N-[(3S)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-3-methyl-1-bicyclo[2.2.2]octanyl]-4-(difluoromethyl)thiophene-2-carboxamide;N-[(3S)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-3-methyl-1-bicyclo[2.2.2]octanyl]-5-methylpyrazine-2-carboxamide;N-[(3S)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-3-methyl-1-bicyclo[2.2.2]octanyl]quinoxaline-2-carboxamide?
5-chloro-N-[3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-1-bicyclo[1.1.1]pentanyl]-4-methylpyridine-2-carboxamide;N-[(3S)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-3-methyl-1-bicyclo[2.2.2]octanyl]-4-(difluoromethyl)thiophene-2-carboxamide;N-[(3S)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-3-methyl-1-bicyclo[2.2.2]octanyl]-5-methylpyrazine-2-carboxamide;N-[(3S)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-3-methyl-1-bicyclo[2.2.2]octanyl]quinoxaline-2-carboxamide has a molecular weight of 1897.16 g/mol, XLogP of 16.96, 25 rotatable bonds, 8 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-[3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-1-bicyclo[1.1.1]pentanyl]-4-methylpyridine-2-carboxamide;N-[(3S)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-3-methyl-1-bicyclo[2.2.2]octanyl]-4-(difluoromethyl)thiophene-2-carboxamide;N-[(3S)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-3-methyl-1-bicyclo[2.2.2]octanyl]-5-methylpyrazine-2-carboxamide;N-[(3S)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-3-methyl-1-bicyclo[2.2.2]octanyl]quinoxaline-2-carboxamide is sourced from PubChem (CID 159757477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).