N-[3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-1-bicyclo[1.1.1]pentanyl]-4-(2-hydroxyethylamino)-6-methyl-3,4-dihydro-2H-chromene-2-carboxamide;(2R,4R)-N-[3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-1-bicyclo[1.1.1]pentanyl]-4-hydroxy-6-methoxy-3,4-dihydro-2H-pyrano[3,2-b]pyridine-2-carboxamide;N-[3-[2-[(2S)-6-chloro-4-oxo-2,3-dihydrochromen-2-yl]-2-oxoethyl]-1-bicyclo[1.1.1]pentanyl]-2-[[6-(1,1-difluoroethyl)-3-pyridinyl]oxy]acetamide;methyl 2-[[2-[[3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-1-bicyclo[1.1.1]pentanyl]carbamoyl]-6-methyl-3,4-dihydro-2H-chromen-4-yl]amino]acetate

C101H104Cl4F5N11O22 — CID 163629562

About N-[3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-1-bicyclo[1.1.1]pentanyl]-4-(2-hydroxyethylamino)-6-methyl-3,4-dihydro-2H-chromene-2-carboxamide;(2R,4R)-N-[3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-1-bicyclo[1.1.1]pentanyl]-4-hydroxy-6-methoxy-3,4-dihydro-2H-pyrano[3,2-b]pyridine-2-carboxamide;N-[3-[2-[(2S)-6-chloro-4-oxo-2,3-dihydrochromen-2-yl]-2-oxoethyl]-1-bicyclo[1.1.1]pentanyl]-2-[[6-(1,1-difluoroethyl)-3-pyridinyl]oxy]acetamide;methyl 2-[[2-[[3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-1-bicyclo[1.1.1]pentanyl]carbamoyl]-6-methyl-3,4-dihydro-2H-chromen-4-yl]amino]acetate

N-[3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-1-bicyclo[1.1.1]pentanyl]-4-(2-hydroxyethylamino)-6-methyl-3,4-dihydro-2H-chromene-2-carboxamide;(2R,4R)-N-[3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-1-bicyclo[1.1.1]pentanyl]-4-hydroxy-6-methoxy-3,4-dihydro-2H-pyrano[3,2-b]pyridine-2-carboxamide;N-[3-[2-[(2S)-6-chloro-4-oxo-2,3-dihydrochromen-2-yl]-2-oxoethyl]-1-bicyclo[1.1.1]pentanyl]-2-[[6-(1,1-difluoroethyl)-3-pyridinyl]oxy]acetamide;methyl 2-[[2-[[3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-1-bicyclo[1.1.1]pentanyl]carbamoyl]-6-methyl-3,4-dihydro-2H-chromen-4-yl]amino]acetate (PubChem CID 163629562) has the molecular formula C101H104Cl4F5N11O22 and a molecular weight of 2060.80 g/mol. Its IUPAC name is N-[3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-1-bicyclo[1.1.1]pentanyl]-4-(2-hydroxyethylamino)-6-methyl-3,4-dihydro-2H-chromene-2-carboxamide;(2R,4R)-N-[3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-1-bicyclo[1.1.1]pentanyl]-4-hydroxy-6-methoxy-3,4-dihydro-2H-pyrano[3,2-b]pyridine-2-carboxamide;N-[3-[2-[(2S)-6-chloro-4-oxo-2,3-dihydrochromen-2-yl]-2-oxoethyl]-1-bicyclo[1.1.1]pentanyl]-2-[[6-(1,1-difluoroethyl)-3-pyridinyl]oxy]acetamide;methyl 2-[[2-[[3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-1-bicyclo[1.1.1]pentanyl]carbamoyl]-6-methyl-3,4-dihydro-2H-chromen-4-yl]amino]acetate.

Molecular Properties

• Compound Name: N-[3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-1-bicyclo[1.1.1]pentanyl]-4-(2-hydroxyethylamino)-6-methyl-3,4-dihydro-2H-chromene-2-carboxamide;(2R,4R)-N-[3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-1-bicyclo[1.1.1]pentanyl]-4-hydroxy-6-methoxy-3,4-dihydro-2H-pyrano[3,2-b]pyridine-2-carboxamide;N-[3-[2-[(2S)-6-chloro-4-oxo-2,3-dihydrochromen-2-yl]-2-oxoethyl]-1-bicyclo[1.1.1]pentanyl]-2-[[6-(1,1-difluoroethyl)-3-pyridinyl]oxy]acetamide;methyl 2-[[2-[[3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-1-bicyclo[1.1.1]pentanyl]carbamoyl]-6-methyl-3,4-dihydro-2H-chromen-4-yl]amino]acetate
• PubChem CID: 163629562
• Molecular Formula: C101H104Cl4F5N11O22
• Molecular Weight: 2060.80 g/mol
• Exact Mass: 2057.60
• IUPAC Name: N-[3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-1-bicyclo[1.1.1]pentanyl]-4-(2-hydroxyethylamino)-6-methyl-3,4-dihydro-2H-chromene-2-carboxamide;(2R,4R)-N-[3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-1-bicyclo[1.1.1]pentanyl]-4-hydroxy-6-methoxy-3,4-dihydro-2H-pyrano[3,2-b]pyridine-2-carboxamide;N-[3-[2-[(2S)-6-chloro-4-oxo-2,3-dihydrochromen-2-yl]-2-oxoethyl]-1-bicyclo[1.1.1]pentanyl]-2-[[6-(1,1-difluoroethyl)-3-pyridinyl]oxy]acetamide;methyl 2-[[2-[[3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-1-bicyclo[1.1.1]pentanyl]carbamoyl]-6-methyl-3,4-dihydro-2H-chromen-4-yl]amino]acetate
• SMILES: CC(F)(F)c1ccc(OCC(=O)NC23CC(CC(=O)[C@@H]4CC(=O)c5cc(Cl)ccc5O4)(C2)C3)cn1.COC(=O)CNC1CC(C(=O)NC23CC(NC(=O)COc4ccc(Cl)c(F)c4)(C2)C3)Oc2ccc(C)cc21.COc1ccc2c(n1)[C@H](O)C[C@H](C(=O)NC13CC(NC(=O)COc4ccc(Cl)c(F)c4)(C1)C3)O2.Cc1ccc2c(c1)C(NCCO)CC(C(=O)NC13CC(NC(=O)COc4ccc(Cl)c(F)c4)(C1)C3)O2
• InChI: InChI=1S/C27H29ClFN3O6.C26H29ClFN3O5.C25H23ClF2N2O5.C23H23ClFN3O6/c1-15-3-6-21-17(7-15)20(30-10-24(34)36-2)9-22(38-21)25(35)32-27-12-26(13-27,14-27)31-23(33)11-37-16-4-5-18(28)19(29)8-16;1-15-2-5-21-17(8-15)20(29-6-7-32)10-22(36-21)24(34)31-26-12-25(13-26,14-26)30-23(33)11-35-16-3-4-18(27)19(28)9-16;1-23(27,28)21-5-3-15(9-29-21)34-10-22(33)30-25-11-24(12-25,13-25)8-18(32)20-7-17(31)16-6-14(26)2-4-19(16)35-20;1-32-19-5-4-16-20(26-19)15(29)7-17(34-16)21(31)28-23-9-22(10-23,11-23)27-18(30)8-33-12-2-3-13(24)14(25)6-12/h3-8,20,22,30H,9-14H2,1-2H3,(H,31,33)(H,32,35);2-5,8-9,20,22,29,32H,6-7,10-14H2,1H3,(H,30,33)(H,31,34);2-6,9,20H,7-8,10-13H2,1H3,(H,30,33);2-6,15,17,29H,7-11H2,1H3,(H,27,30)(H,28,31)/t;;20-,24?,25?;15-,17-,22?,23?/m..01/s1
• InChIKey: HUXITQUUUUQTND-APUVOZDUSA-N
• XLogP: 11.59
• TPSA: 437.51 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 26
• Rotatable Bonds: 33
• Heavy Atoms: 143
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2060.80
LogP ≤ 5	11.59
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	26

Frequently Asked Questions

What is the IUPAC name of N-[3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-1-bicyclo[1.1.1]pentanyl]-4-(2-hydroxyethylamino)-6-methyl-3,4-dihydro-2H-chromene-2-carboxamide;(2R,4R)-N-[3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-1-bicyclo[1.1.1]pentanyl]-4-hydroxy-6-methoxy-3,4-dihydro-2H-pyrano[3,2-b]pyridine-2-carboxamide;N-[3-[2-[(2S)-6-chloro-4-oxo-2,3-dihydrochromen-2-yl]-2-oxoethyl]-1-bicyclo[1.1.1]pentanyl]-2-[[6-(1,1-difluoroethyl)-3-pyridinyl]oxy]acetamide;methyl 2-[[2-[[3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-1-bicyclo[1.1.1]pentanyl]carbamoyl]-6-methyl-3,4-dihydro-2H-chromen-4-yl]amino]acetate?

The IUPAC name of N-[3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-1-bicyclo[1.1.1]pentanyl]-4-(2-hydroxyethylamino)-6-methyl-3,4-dihydro-2H-chromene-2-carboxamide;(2R,4R)-N-[3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-1-bicyclo[1.1.1]pentanyl]-4-hydroxy-6-methoxy-3,4-dihydro-2H-pyrano[3,2-b]pyridine-2-carboxamide;N-[3-[2-[(2S)-6-chloro-4-oxo-2,3-dihydrochromen-2-yl]-2-oxoethyl]-1-bicyclo[1.1.1]pentanyl]-2-[[6-(1,1-difluoroethyl)-3-pyridinyl]oxy]acetamide;methyl 2-[[2-[[3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-1-bicyclo[1.1.1]pentanyl]carbamoyl]-6-methyl-3,4-dihydro-2H-chromen-4-yl]amino]acetate (CID 163629562) is N-[3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-1-bicyclo[1.1.1]pentanyl]-4-(2-hydroxyethylamino)-6-methyl-3,4-dihydro-2H-chromene-2-carboxamide;(2R,4R)-N-[3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-1-bicyclo[1.1.1]pentanyl]-4-hydroxy-6-methoxy-3,4-dihydro-2H-pyrano[3,2-b]pyridine-2-carboxamide;N-[3-[2-[(2S)-6-chloro-4-oxo-2,3-dihydrochromen-2-yl]-2-oxoethyl]-1-bicyclo[1.1.1]pentanyl]-2-[[6-(1,1-difluoroethyl)-3-pyridinyl]oxy]acetamide;methyl 2-[[2-[[3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-1-bicyclo[1.1.1]pentanyl]carbamoyl]-6-methyl-3,4-dihydro-2H-chromen-4-yl]amino]acetate.

What is the SMILES notation for N-[3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-1-bicyclo[1.1.1]pentanyl]-4-(2-hydroxyethylamino)-6-methyl-3,4-dihydro-2H-chromene-2-carboxamide;(2R,4R)-N-[3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-1-bicyclo[1.1.1]pentanyl]-4-hydroxy-6-methoxy-3,4-dihydro-2H-pyrano[3,2-b]pyridine-2-carboxamide;N-[3-[2-[(2S)-6-chloro-4-oxo-2,3-dihydrochromen-2-yl]-2-oxoethyl]-1-bicyclo[1.1.1]pentanyl]-2-[[6-(1,1-difluoroethyl)-3-pyridinyl]oxy]acetamide;methyl 2-[[2-[[3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-1-bicyclo[1.1.1]pentanyl]carbamoyl]-6-methyl-3,4-dihydro-2H-chromen-4-yl]amino]acetate?

The canonical SMILES for N-[3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-1-bicyclo[1.1.1]pentanyl]-4-(2-hydroxyethylamino)-6-methyl-3,4-dihydro-2H-chromene-2-carboxamide;(2R,4R)-N-[3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-1-bicyclo[1.1.1]pentanyl]-4-hydroxy-6-methoxy-3,4-dihydro-2H-pyrano[3,2-b]pyridine-2-carboxamide;N-[3-[2-[(2S)-6-chloro-4-oxo-2,3-dihydrochromen-2-yl]-2-oxoethyl]-1-bicyclo[1.1.1]pentanyl]-2-[[6-(1,1-difluoroethyl)-3-pyridinyl]oxy]acetamide;methyl 2-[[2-[[3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-1-bicyclo[1.1.1]pentanyl]carbamoyl]-6-methyl-3,4-dihydro-2H-chromen-4-yl]amino]acetate is CC(F)(F)c1ccc(OCC(=O)NC23CC(CC(=O)[C@@H]4CC(=O)c5cc(Cl)ccc5O4)(C2)C3)cn1.COC(=O)CNC1CC(C(=O)NC23CC(NC(=O)COc4ccc(Cl)c(F)c4)(C2)C3)Oc2ccc(C)cc21.COc1ccc2c(n1)[C@H](O)C[C@H](C(=O)NC13CC(NC(=O)COc4ccc(Cl)c(F)c4)(C1)C3)O2.Cc1ccc2c(c1)C(NCCO)CC(C(=O)NC13CC(NC(=O)COc4ccc(Cl)c(F)c4)(C1)C3)O2.

What is the InChIKey of N-[3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-1-bicyclo[1.1.1]pentanyl]-4-(2-hydroxyethylamino)-6-methyl-3,4-dihydro-2H-chromene-2-carboxamide;(2R,4R)-N-[3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-1-bicyclo[1.1.1]pentanyl]-4-hydroxy-6-methoxy-3,4-dihydro-2H-pyrano[3,2-b]pyridine-2-carboxamide;N-[3-[2-[(2S)-6-chloro-4-oxo-2,3-dihydrochromen-2-yl]-2-oxoethyl]-1-bicyclo[1.1.1]pentanyl]-2-[[6-(1,1-difluoroethyl)-3-pyridinyl]oxy]acetamide;methyl 2-[[2-[[3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-1-bicyclo[1.1.1]pentanyl]carbamoyl]-6-methyl-3,4-dihydro-2H-chromen-4-yl]amino]acetate?

The InChIKey is HUXITQUUUUQTND-APUVOZDUSA-N. The full InChI is InChI=1S/C27H29ClFN3O6.C26H29ClFN3O5.C25H23ClF2N2O5.C23H23ClFN3O6/c1-15-3-6-21-17(7-15)20(30-10-24(34)36-2)9-22(38-21)25(35)32-27-12-26(13-27,14-27)31-23(33)11-37-16-4-5-18(28)19(29)8-16;1-15-2-5-21-17(8-15)20(29-6-7-32)10-22(36-21)24(34)31-26-12-25(13-26,14-26)30-23(33)11-35-16-3-4-18(27)19(28)9-16;1-23(27,28)21-5-3-15(9-29-21)34-10-22(33)30-25-11-24(12-25,13-25)8-18(32)20-7-17(31)16-6-14(26)2-4-19(16)35-20;1-32-19-5-4-16-20(26-19)15(29)7-17(34-16)21(31)28-23-9-22(10-23,11-23)27-18(30)8-33-12-2-3-13(24)14(25)6-12/h3-8,20,22,30H,9-14H2,1-2H3,(H,31,33)(H,32,35);2-5,8-9,20,22,29,32H,6-7,10-14H2,1H3,(H,30,33)(H,31,34);2-6,9,20H,7-8,10-13H2,1H3,(H,30,33);2-6,15,17,29H,7-11H2,1H3,(H,27,30)(H,28,31)/t;;20-,24?,25?;15-,17-,22?,23?/m..01/s1.

What are the key properties of N-[3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-1-bicyclo[1.1.1]pentanyl]-4-(2-hydroxyethylamino)-6-methyl-3,4-dihydro-2H-chromene-2-carboxamide;(2R,4R)-N-[3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-1-bicyclo[1.1.1]pentanyl]-4-hydroxy-6-methoxy-3,4-dihydro-2H-pyrano[3,2-b]pyridine-2-carboxamide;N-[3-[2-[(2S)-6-chloro-4-oxo-2,3-dihydrochromen-2-yl]-2-oxoethyl]-1-bicyclo[1.1.1]pentanyl]-2-[[6-(1,1-difluoroethyl)-3-pyridinyl]oxy]acetamide;methyl 2-[[2-[[3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-1-bicyclo[1.1.1]pentanyl]carbamoyl]-6-methyl-3,4-dihydro-2H-chromen-4-yl]amino]acetate?

N-[3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-1-bicyclo[1.1.1]pentanyl]-4-(2-hydroxyethylamino)-6-methyl-3,4-dihydro-2H-chromene-2-carboxamide;(2R,4R)-N-[3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-1-bicyclo[1.1.1]pentanyl]-4-hydroxy-6-methoxy-3,4-dihydro-2H-pyrano[3,2-b]pyridine-2-carboxamide;N-[3-[2-[(2S)-6-chloro-4-oxo-2,3-dihydrochromen-2-yl]-2-oxoethyl]-1-bicyclo[1.1.1]pentanyl]-2-[[6-(1,1-difluoroethyl)-3-pyridinyl]oxy]acetamide;methyl 2-[[2-[[3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-1-bicyclo[1.1.1]pentanyl]carbamoyl]-6-methyl-3,4-dihydro-2H-chromen-4-yl]amino]acetate has a molecular weight of 2060.80 g/mol, XLogP of 11.59, 33 rotatable bonds, 11 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-1-bicyclo[1.1.1]pentanyl]-4-(2-hydroxyethylamino)-6-methyl-3,4-dihydro-2H-chromene-2-carboxamide;(2R,4R)-N-[3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-1-bicyclo[1.1.1]pentanyl]-4-hydroxy-6-methoxy-3,4-dihydro-2H-pyrano[3,2-b]pyridine-2-carboxamide;N-[3-[2-[(2S)-6-chloro-4-oxo-2,3-dihydrochromen-2-yl]-2-oxoethyl]-1-bicyclo[1.1.1]pentanyl]-2-[[6-(1,1-difluoroethyl)-3-pyridinyl]oxy]acetamide;methyl 2-[[2-[[3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-1-bicyclo[1.1.1]pentanyl]carbamoyl]-6-methyl-3,4-dihydro-2H-chromen-4-yl]amino]acetate is sourced from PubChem (CID 163629562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).