N-[(3S)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-3-methyl-1-bicyclo[2.2.2]octanyl]-5-(1,1-difluoroethyl)pyridine-2-carboxamide;N-[(3S)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-3-methyl-1-bicyclo[2.2.2]octanyl]pyridine-2-carboxamide;2-(4-chloro-3-fluorophenoxy)-N-[3-[2-[1-(1-fluoroethyl)pyrazol-4-yl]-2-oxoethyl]-1-bicyclo[1.1.1]pentanyl]acetamide;2-(4-chloro-3-fluorophenoxy)-N-[3-[2-(4-methyl-1H-pyrrol-2-yl)-2-oxoethyl]-1-bicyclo[1.1.1]pentanyl]acetamide;1-(4-chloro-3-methylphenoxy)-3-[3-(pyrazin-2-ylamino)-1-bicyclo[1.1.1]pentanyl]propan-2-one

C107H112Cl5F7N14O14 — CID 162282440

About N-[(3S)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-3-methyl-1-bicyclo[2.2.2]octanyl]-5-(1,1-difluoroethyl)pyridine-2-carboxamide;N-[(3S)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-3-methyl-1-bicyclo[2.2.2]octanyl]pyridine-2-carboxamide;2-(4-chloro-3-fluorophenoxy)-N-[3-[2-[1-(1-fluoroethyl)pyrazol-4-yl]-2-oxoethyl]-1-bicyclo[1.1.1]pentanyl]acetamide;2-(4-chloro-3-fluorophenoxy)-N-[3-[2-(4-methyl-1H-pyrrol-2-yl)-2-oxoethyl]-1-bicyclo[1.1.1]pentanyl]acetamide;1-(4-chloro-3-methylphenoxy)-3-[3-(pyrazin-2-ylamino)-1-bicyclo[1.1.1]pentanyl]propan-2-one

N-[(3S)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-3-methyl-1-bicyclo[2.2.2]octanyl]-5-(1,1-difluoroethyl)pyridine-2-carboxamide;N-[(3S)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-3-methyl-1-bicyclo[2.2.2]octanyl]pyridine-2-carboxamide;2-(4-chloro-3-fluorophenoxy)-N-[3-[2-[1-(1-fluoroethyl)pyrazol-4-yl]-2-oxoethyl]-1-bicyclo[1.1.1]pentanyl]acetamide;2-(4-chloro-3-fluorophenoxy)-N-[3-[2-(4-methyl-1H-pyrrol-2-yl)-2-oxoethyl]-1-bicyclo[1.1.1]pentanyl]acetamide;1-(4-chloro-3-methylphenoxy)-3-[3-(pyrazin-2-ylamino)-1-bicyclo[1.1.1]pentanyl]propan-2-one (PubChem CID 162282440) has the molecular formula C107H112Cl5F7N14O14 and a molecular weight of 2128.41 g/mol. Its IUPAC name is N-[(3S)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-3-methyl-1-bicyclo[2.2.2]octanyl]-5-(1,1-difluoroethyl)pyridine-2-carboxamide;N-[(3S)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-3-methyl-1-bicyclo[2.2.2]octanyl]pyridine-2-carboxamide;2-(4-chloro-3-fluorophenoxy)-N-[3-[2-[1-(1-fluoroethyl)pyrazol-4-yl]-2-oxoethyl]-1-bicyclo[1.1.1]pentanyl]acetamide;2-(4-chloro-3-fluorophenoxy)-N-[3-[2-(4-methyl-1H-pyrrol-2-yl)-2-oxoethyl]-1-bicyclo[1.1.1]pentanyl]acetamide;1-(4-chloro-3-methylphenoxy)-3-[3-(pyrazin-2-ylamino)-1-bicyclo[1.1.1]pentanyl]propan-2-one.

Molecular Properties

• Compound Name: N-[(3S)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-3-methyl-1-bicyclo[2.2.2]octanyl]-5-(1,1-difluoroethyl)pyridine-2-carboxamide;N-[(3S)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-3-methyl-1-bicyclo[2.2.2]octanyl]pyridine-2-carboxamide;2-(4-chloro-3-fluorophenoxy)-N-[3-[2-[1-(1-fluoroethyl)pyrazol-4-yl]-2-oxoethyl]-1-bicyclo[1.1.1]pentanyl]acetamide;2-(4-chloro-3-fluorophenoxy)-N-[3-[2-(4-methyl-1H-pyrrol-2-yl)-2-oxoethyl]-1-bicyclo[1.1.1]pentanyl]acetamide;1-(4-chloro-3-methylphenoxy)-3-[3-(pyrazin-2-ylamino)-1-bicyclo[1.1.1]pentanyl]propan-2-one
• PubChem CID: 162282440
• Molecular Formula: C107H112Cl5F7N14O14
• Molecular Weight: 2128.41 g/mol
• Exact Mass: 2124.68
• IUPAC Name: N-[(3S)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-3-methyl-1-bicyclo[2.2.2]octanyl]-5-(1,1-difluoroethyl)pyridine-2-carboxamide;N-[(3S)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-3-methyl-1-bicyclo[2.2.2]octanyl]pyridine-2-carboxamide;2-(4-chloro-3-fluorophenoxy)-N-[3-[2-[1-(1-fluoroethyl)pyrazol-4-yl]-2-oxoethyl]-1-bicyclo[1.1.1]pentanyl]acetamide;2-(4-chloro-3-fluorophenoxy)-N-[3-[2-(4-methyl-1H-pyrrol-2-yl)-2-oxoethyl]-1-bicyclo[1.1.1]pentanyl]acetamide;1-(4-chloro-3-methylphenoxy)-3-[3-(pyrazin-2-ylamino)-1-bicyclo[1.1.1]pentanyl]propan-2-one
• SMILES: CC(F)n1cc(C(=O)CC23CC(NC(=O)COc4ccc(Cl)c(F)c4)(C2)C3)cn1.C[C@H]1CC2(NC(=O)c3ccc(C(C)(F)F)cn3)CCC1(NC(=O)COc1ccc(Cl)c(F)c1)CC2.C[C@H]1CC2(NC(=O)c3ccccn3)CCC1(NC(=O)COc1ccc(Cl)c(F)c1)CC2.Cc1c[nH]c(C(=O)CC23CC(NC(=O)COc4ccc(Cl)c(F)c4)(C2)C3)c1.Cc1cc(OCC(=O)CC23CC(Nc4cnccn4)(C2)C3)ccc1Cl
• InChI: InChI=1S/C25H27ClF3N3O3.C23H25ClFN3O3.C20H20ClF2N3O3.C20H20ClFN2O3.C19H20ClN3O2/c1-15-12-24(32-22(34)20-6-3-16(13-30-20)23(2,28)29)7-9-25(15,10-8-24)31-21(33)14-35-17-4-5-18(26)19(27)11-17;1-15-13-22(28-21(30)19-4-2-3-11-26-19)7-9-23(15,10-8-22)27-20(29)14-31-16-5-6-17(24)18(25)12-16;1-12(22)26-7-13(6-24-26)17(27)5-19-9-20(10-19,11-19)25-18(28)8-29-14-2-3-15(21)16(23)4-14;1-12-4-16(23-7-12)17(25)6-19-9-20(10-19,11-19)24-18(26)8-27-13-2-3-14(21)15(22)5-13;1-13-6-15(2-3-16(13)20)25-9-14(24)7-18-10-19(11-18,12-18)23-17-8-21-4-5-22-17/h3-6,11,13,15H,7-10,12,14H2,1-2H3,(H,31,33)(H,32,34);2-6,11-12,15H,7-10,13-14H2,1H3,(H,27,29)(H,28,30);2-4,6-7,12H,5,8-11H2,1H3,(H,25,28);2-5,7,23H,6,8-11H2,1H3,(H,24,26);2-6,8H,7,9-12H2,1H3,(H,22,23)/t15-,24?,25?;15-,22?,23?;;;/m00.../s1
• InChIKey: SGZQOOIZZUREEE-KRHYQRNYSA-N
• XLogP: 20.36
• TPSA: 369.16 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 21
• Rotatable Bonds: 35
• Heavy Atoms: 147
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2128.41
LogP ≤ 5	20.36
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	21

Frequently Asked Questions

What is the IUPAC name of N-[(3S)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-3-methyl-1-bicyclo[2.2.2]octanyl]-5-(1,1-difluoroethyl)pyridine-2-carboxamide;N-[(3S)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-3-methyl-1-bicyclo[2.2.2]octanyl]pyridine-2-carboxamide;2-(4-chloro-3-fluorophenoxy)-N-[3-[2-[1-(1-fluoroethyl)pyrazol-4-yl]-2-oxoethyl]-1-bicyclo[1.1.1]pentanyl]acetamide;2-(4-chloro-3-fluorophenoxy)-N-[3-[2-(4-methyl-1H-pyrrol-2-yl)-2-oxoethyl]-1-bicyclo[1.1.1]pentanyl]acetamide;1-(4-chloro-3-methylphenoxy)-3-[3-(pyrazin-2-ylamino)-1-bicyclo[1.1.1]pentanyl]propan-2-one?

The IUPAC name of N-[(3S)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-3-methyl-1-bicyclo[2.2.2]octanyl]-5-(1,1-difluoroethyl)pyridine-2-carboxamide;N-[(3S)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-3-methyl-1-bicyclo[2.2.2]octanyl]pyridine-2-carboxamide;2-(4-chloro-3-fluorophenoxy)-N-[3-[2-[1-(1-fluoroethyl)pyrazol-4-yl]-2-oxoethyl]-1-bicyclo[1.1.1]pentanyl]acetamide;2-(4-chloro-3-fluorophenoxy)-N-[3-[2-(4-methyl-1H-pyrrol-2-yl)-2-oxoethyl]-1-bicyclo[1.1.1]pentanyl]acetamide;1-(4-chloro-3-methylphenoxy)-3-[3-(pyrazin-2-ylamino)-1-bicyclo[1.1.1]pentanyl]propan-2-one (CID 162282440) is N-[(3S)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-3-methyl-1-bicyclo[2.2.2]octanyl]-5-(1,1-difluoroethyl)pyridine-2-carboxamide;N-[(3S)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-3-methyl-1-bicyclo[2.2.2]octanyl]pyridine-2-carboxamide;2-(4-chloro-3-fluorophenoxy)-N-[3-[2-[1-(1-fluoroethyl)pyrazol-4-yl]-2-oxoethyl]-1-bicyclo[1.1.1]pentanyl]acetamide;2-(4-chloro-3-fluorophenoxy)-N-[3-[2-(4-methyl-1H-pyrrol-2-yl)-2-oxoethyl]-1-bicyclo[1.1.1]pentanyl]acetamide;1-(4-chloro-3-methylphenoxy)-3-[3-(pyrazin-2-ylamino)-1-bicyclo[1.1.1]pentanyl]propan-2-one.

What is the SMILES notation for N-[(3S)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-3-methyl-1-bicyclo[2.2.2]octanyl]-5-(1,1-difluoroethyl)pyridine-2-carboxamide;N-[(3S)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-3-methyl-1-bicyclo[2.2.2]octanyl]pyridine-2-carboxamide;2-(4-chloro-3-fluorophenoxy)-N-[3-[2-[1-(1-fluoroethyl)pyrazol-4-yl]-2-oxoethyl]-1-bicyclo[1.1.1]pentanyl]acetamide;2-(4-chloro-3-fluorophenoxy)-N-[3-[2-(4-methyl-1H-pyrrol-2-yl)-2-oxoethyl]-1-bicyclo[1.1.1]pentanyl]acetamide;1-(4-chloro-3-methylphenoxy)-3-[3-(pyrazin-2-ylamino)-1-bicyclo[1.1.1]pentanyl]propan-2-one?

The canonical SMILES for N-[(3S)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-3-methyl-1-bicyclo[2.2.2]octanyl]-5-(1,1-difluoroethyl)pyridine-2-carboxamide;N-[(3S)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-3-methyl-1-bicyclo[2.2.2]octanyl]pyridine-2-carboxamide;2-(4-chloro-3-fluorophenoxy)-N-[3-[2-[1-(1-fluoroethyl)pyrazol-4-yl]-2-oxoethyl]-1-bicyclo[1.1.1]pentanyl]acetamide;2-(4-chloro-3-fluorophenoxy)-N-[3-[2-(4-methyl-1H-pyrrol-2-yl)-2-oxoethyl]-1-bicyclo[1.1.1]pentanyl]acetamide;1-(4-chloro-3-methylphenoxy)-3-[3-(pyrazin-2-ylamino)-1-bicyclo[1.1.1]pentanyl]propan-2-one is CC(F)n1cc(C(=O)CC23CC(NC(=O)COc4ccc(Cl)c(F)c4)(C2)C3)cn1.C[C@H]1CC2(NC(=O)c3ccc(C(C)(F)F)cn3)CCC1(NC(=O)COc1ccc(Cl)c(F)c1)CC2.C[C@H]1CC2(NC(=O)c3ccccn3)CCC1(NC(=O)COc1ccc(Cl)c(F)c1)CC2.Cc1c[nH]c(C(=O)CC23CC(NC(=O)COc4ccc(Cl)c(F)c4)(C2)C3)c1.Cc1cc(OCC(=O)CC23CC(Nc4cnccn4)(C2)C3)ccc1Cl.

What is the InChIKey of N-[(3S)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-3-methyl-1-bicyclo[2.2.2]octanyl]-5-(1,1-difluoroethyl)pyridine-2-carboxamide;N-[(3S)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-3-methyl-1-bicyclo[2.2.2]octanyl]pyridine-2-carboxamide;2-(4-chloro-3-fluorophenoxy)-N-[3-[2-[1-(1-fluoroethyl)pyrazol-4-yl]-2-oxoethyl]-1-bicyclo[1.1.1]pentanyl]acetamide;2-(4-chloro-3-fluorophenoxy)-N-[3-[2-(4-methyl-1H-pyrrol-2-yl)-2-oxoethyl]-1-bicyclo[1.1.1]pentanyl]acetamide;1-(4-chloro-3-methylphenoxy)-3-[3-(pyrazin-2-ylamino)-1-bicyclo[1.1.1]pentanyl]propan-2-one?

The InChIKey is SGZQOOIZZUREEE-KRHYQRNYSA-N. The full InChI is InChI=1S/C25H27ClF3N3O3.C23H25ClFN3O3.C20H20ClF2N3O3.C20H20ClFN2O3.C19H20ClN3O2/c1-15-12-24(32-22(34)20-6-3-16(13-30-20)23(2,28)29)7-9-25(15,10-8-24)31-21(33)14-35-17-4-5-18(26)19(27)11-17;1-15-13-22(28-21(30)19-4-2-3-11-26-19)7-9-23(15,10-8-22)27-20(29)14-31-16-5-6-17(24)18(25)12-16;1-12(22)26-7-13(6-24-26)17(27)5-19-9-20(10-19,11-19)25-18(28)8-29-14-2-3-15(21)16(23)4-14;1-12-4-16(23-7-12)17(25)6-19-9-20(10-19,11-19)24-18(26)8-27-13-2-3-14(21)15(22)5-13;1-13-6-15(2-3-16(13)20)25-9-14(24)7-18-10-19(11-18,12-18)23-17-8-21-4-5-22-17/h3-6,11,13,15H,7-10,12,14H2,1-2H3,(H,31,33)(H,32,34);2-6,11-12,15H,7-10,13-14H2,1H3,(H,27,29)(H,28,30);2-4,6-7,12H,5,8-11H2,1H3,(H,25,28);2-5,7,23H,6,8-11H2,1H3,(H,24,26);2-6,8H,7,9-12H2,1H3,(H,22,23)/t15-,24?,25?;15-,22?,23?;;;/m00.../s1.

What are the key properties of N-[(3S)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-3-methyl-1-bicyclo[2.2.2]octanyl]-5-(1,1-difluoroethyl)pyridine-2-carboxamide;N-[(3S)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-3-methyl-1-bicyclo[2.2.2]octanyl]pyridine-2-carboxamide;2-(4-chloro-3-fluorophenoxy)-N-[3-[2-[1-(1-fluoroethyl)pyrazol-4-yl]-2-oxoethyl]-1-bicyclo[1.1.1]pentanyl]acetamide;2-(4-chloro-3-fluorophenoxy)-N-[3-[2-(4-methyl-1H-pyrrol-2-yl)-2-oxoethyl]-1-bicyclo[1.1.1]pentanyl]acetamide;1-(4-chloro-3-methylphenoxy)-3-[3-(pyrazin-2-ylamino)-1-bicyclo[1.1.1]pentanyl]propan-2-one?

N-[(3S)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-3-methyl-1-bicyclo[2.2.2]octanyl]-5-(1,1-difluoroethyl)pyridine-2-carboxamide;N-[(3S)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-3-methyl-1-bicyclo[2.2.2]octanyl]pyridine-2-carboxamide;2-(4-chloro-3-fluorophenoxy)-N-[3-[2-[1-(1-fluoroethyl)pyrazol-4-yl]-2-oxoethyl]-1-bicyclo[1.1.1]pentanyl]acetamide;2-(4-chloro-3-fluorophenoxy)-N-[3-[2-(4-methyl-1H-pyrrol-2-yl)-2-oxoethyl]-1-bicyclo[1.1.1]pentanyl]acetamide;1-(4-chloro-3-methylphenoxy)-3-[3-(pyrazin-2-ylamino)-1-bicyclo[1.1.1]pentanyl]propan-2-one has a molecular weight of 2128.41 g/mol, XLogP of 20.36, 35 rotatable bonds, 8 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(3S)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-3-methyl-1-bicyclo[2.2.2]octanyl]-5-(1,1-difluoroethyl)pyridine-2-carboxamide;N-[(3S)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-3-methyl-1-bicyclo[2.2.2]octanyl]pyridine-2-carboxamide;2-(4-chloro-3-fluorophenoxy)-N-[3-[2-[1-(1-fluoroethyl)pyrazol-4-yl]-2-oxoethyl]-1-bicyclo[1.1.1]pentanyl]acetamide;2-(4-chloro-3-fluorophenoxy)-N-[3-[2-(4-methyl-1H-pyrrol-2-yl)-2-oxoethyl]-1-bicyclo[1.1.1]pentanyl]acetamide;1-(4-chloro-3-methylphenoxy)-3-[3-(pyrazin-2-ylamino)-1-bicyclo[1.1.1]pentanyl]propan-2-one is sourced from PubChem (CID 162282440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).