(1S)-1-[1-(4-chlorophenyl)-3-methyl-7-[3-(1-methylindazol-5-yl)phenyl]naphthalen-2-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;bis((1S)-1-[4-(difluoromethyl)-3-methyl-1-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)naphthalen-2-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one);N-[2-methyl-3-[(1S)-1-[(2-methylpropan-2-yl)oxy]-2-oxopropyl]-4-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)naphthalen-1-yl]acetamide

C129H125ClF4N6O12 — CID 158708724

About (1S)-1-[1-(4-chlorophenyl)-3-methyl-7-[3-(1-methylindazol-5-yl)phenyl]naphthalen-2-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;bis((1S)-1-[4-(difluoromethyl)-3-methyl-1-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)naphthalen-2-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one);N-[2-methyl-3-[(1S)-1-[(2-methylpropan-2-yl)oxy]-2-oxopropyl]-4-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)naphthalen-1-yl]acetamide

(1S)-1-[1-(4-chlorophenyl)-3-methyl-7-[3-(1-methylindazol-5-yl)phenyl]naphthalen-2-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;bis((1S)-1-[4-(difluoromethyl)-3-methyl-1-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)naphthalen-2-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one);N-[2-methyl-3-[(1S)-1-[(2-methylpropan-2-yl)oxy]-2-oxopropyl]-4-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)naphthalen-1-yl]acetamide (PubChem CID 158708724) has the molecular formula C129H125ClF4N6O12 and a molecular weight of 2062.89 g/mol. Its IUPAC name is (1S)-1-[1-(4-chlorophenyl)-3-methyl-7-[3-(1-methylindazol-5-yl)phenyl]naphthalen-2-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;bis((1S)-1-[4-(difluoromethyl)-3-methyl-1-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)naphthalen-2-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one);N-[2-methyl-3-[(1S)-1-[(2-methylpropan-2-yl)oxy]-2-oxopropyl]-4-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)naphthalen-1-yl]acetamide.

Molecular Properties

• Compound Name: (1S)-1-[1-(4-chlorophenyl)-3-methyl-7-[3-(1-methylindazol-5-yl)phenyl]naphthalen-2-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;bis((1S)-1-[4-(difluoromethyl)-3-methyl-1-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)naphthalen-2-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one);N-[2-methyl-3-[(1S)-1-[(2-methylpropan-2-yl)oxy]-2-oxopropyl]-4-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)naphthalen-1-yl]acetamide
• PubChem CID: 158708724
• Molecular Formula: C129H125ClF4N6O12
• Molecular Weight: 2062.89 g/mol
• Exact Mass: 2060.90
• IUPAC Name: (1S)-1-[1-(4-chlorophenyl)-3-methyl-7-[3-(1-methylindazol-5-yl)phenyl]naphthalen-2-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;bis((1S)-1-[4-(difluoromethyl)-3-methyl-1-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)naphthalen-2-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one);N-[2-methyl-3-[(1S)-1-[(2-methylpropan-2-yl)oxy]-2-oxopropyl]-4-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)naphthalen-1-yl]acetamide
• SMILES: CC(=O)Nc1c(C)c([C@H](OC(C)(C)C)C(C)=O)c(-c2ccc3c4c(ccnc24)CCO3)c2ccccc12.CC(=O)[C@@H](OC(C)(C)C)c1c(C)c(C(F)F)c2ccccc2c1-c1ccc2c3c(ccnc13)CCO2.CC(=O)[C@@H](OC(C)(C)C)c1c(C)c(C(F)F)c2ccccc2c1-c1ccc2c3c(ccnc13)CCO2.CC(=O)[C@@H](OC(C)(C)C)c1c(C)cc2ccc(-c3cccc(-c4ccc5c(cnn5C)c4)c3)cc2c1-c1ccc(Cl)cc1
• InChI: InChI=1S/C38H35ClN2O2.C31H32N2O4.2C30H29F2NO3/c1-23-18-30-11-10-29(27-9-7-8-26(19-27)28-14-17-34-31(20-28)22-40-41(34)6)21-33(30)36(25-12-15-32(39)16-13-25)35(23)37(24(2)42)43-38(3,4)5;1-17-25(30(18(2)34)37-31(4,5)6)27(21-9-7-8-10-22(21)28(17)33-19(3)35)23-11-12-24-26-20(14-16-36-24)13-15-32-29(23)26;2*1-16-23(29(31)32)19-8-6-7-9-20(19)26(24(16)28(17(2)34)36-30(3,4)5)21-10-11-22-25-18(13-15-35-22)12-14-33-27(21)25/h7-22,37H,1-6H3;7-13,15,30H,14,16H2,1-6H3,(H,33,35);2*6-12,14,28-29H,13,15H2,1-5H3/t37-;30-;2*28-/m1111/s1
• InChIKey: IILIGHPCCAOMRD-XXGUQTMSSA-N
• XLogP: 32.20
• TPSA: 218.48 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 17
• Rotatable Bonds: 21
• Heavy Atoms: 152
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2062.89
LogP ≤ 5	32.20
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	17

Frequently Asked Questions

What is the IUPAC name of (1S)-1-[1-(4-chlorophenyl)-3-methyl-7-[3-(1-methylindazol-5-yl)phenyl]naphthalen-2-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;bis((1S)-1-[4-(difluoromethyl)-3-methyl-1-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)naphthalen-2-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one);N-[2-methyl-3-[(1S)-1-[(2-methylpropan-2-yl)oxy]-2-oxopropyl]-4-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)naphthalen-1-yl]acetamide?

The IUPAC name of (1S)-1-[1-(4-chlorophenyl)-3-methyl-7-[3-(1-methylindazol-5-yl)phenyl]naphthalen-2-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;bis((1S)-1-[4-(difluoromethyl)-3-methyl-1-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)naphthalen-2-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one);N-[2-methyl-3-[(1S)-1-[(2-methylpropan-2-yl)oxy]-2-oxopropyl]-4-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)naphthalen-1-yl]acetamide (CID 158708724) is (1S)-1-[1-(4-chlorophenyl)-3-methyl-7-[3-(1-methylindazol-5-yl)phenyl]naphthalen-2-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;bis((1S)-1-[4-(difluoromethyl)-3-methyl-1-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)naphthalen-2-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one);N-[2-methyl-3-[(1S)-1-[(2-methylpropan-2-yl)oxy]-2-oxopropyl]-4-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)naphthalen-1-yl]acetamide.

What is the SMILES notation for (1S)-1-[1-(4-chlorophenyl)-3-methyl-7-[3-(1-methylindazol-5-yl)phenyl]naphthalen-2-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;bis((1S)-1-[4-(difluoromethyl)-3-methyl-1-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)naphthalen-2-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one);N-[2-methyl-3-[(1S)-1-[(2-methylpropan-2-yl)oxy]-2-oxopropyl]-4-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)naphthalen-1-yl]acetamide?

The canonical SMILES for (1S)-1-[1-(4-chlorophenyl)-3-methyl-7-[3-(1-methylindazol-5-yl)phenyl]naphthalen-2-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;bis((1S)-1-[4-(difluoromethyl)-3-methyl-1-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)naphthalen-2-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one);N-[2-methyl-3-[(1S)-1-[(2-methylpropan-2-yl)oxy]-2-oxopropyl]-4-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)naphthalen-1-yl]acetamide is CC(=O)Nc1c(C)c([C@H](OC(C)(C)C)C(C)=O)c(-c2ccc3c4c(ccnc24)CCO3)c2ccccc12.CC(=O)[C@@H](OC(C)(C)C)c1c(C)c(C(F)F)c2ccccc2c1-c1ccc2c3c(ccnc13)CCO2.CC(=O)[C@@H](OC(C)(C)C)c1c(C)c(C(F)F)c2ccccc2c1-c1ccc2c3c(ccnc13)CCO2.CC(=O)[C@@H](OC(C)(C)C)c1c(C)cc2ccc(-c3cccc(-c4ccc5c(cnn5C)c4)c3)cc2c1-c1ccc(Cl)cc1.

What is the InChIKey of (1S)-1-[1-(4-chlorophenyl)-3-methyl-7-[3-(1-methylindazol-5-yl)phenyl]naphthalen-2-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;bis((1S)-1-[4-(difluoromethyl)-3-methyl-1-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)naphthalen-2-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one);N-[2-methyl-3-[(1S)-1-[(2-methylpropan-2-yl)oxy]-2-oxopropyl]-4-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)naphthalen-1-yl]acetamide?

The InChIKey is IILIGHPCCAOMRD-XXGUQTMSSA-N. The full InChI is InChI=1S/C38H35ClN2O2.C31H32N2O4.2C30H29F2NO3/c1-23-18-30-11-10-29(27-9-7-8-26(19-27)28-14-17-34-31(20-28)22-40-41(34)6)21-33(30)36(25-12-15-32(39)16-13-25)35(23)37(24(2)42)43-38(3,4)5;1-17-25(30(18(2)34)37-31(4,5)6)27(21-9-7-8-10-22(21)28(17)33-19(3)35)23-11-12-24-26-20(14-16-36-24)13-15-32-29(23)26;2*1-16-23(29(31)32)19-8-6-7-9-20(19)26(24(16)28(17(2)34)36-30(3,4)5)21-10-11-22-25-18(13-15-35-22)12-14-33-27(21)25/h7-22,37H,1-6H3;7-13,15,30H,14,16H2,1-6H3,(H,33,35);2*6-12,14,28-29H,13,15H2,1-5H3/t37-;30-;2*28-/m1111/s1.

What are the key properties of (1S)-1-[1-(4-chlorophenyl)-3-methyl-7-[3-(1-methylindazol-5-yl)phenyl]naphthalen-2-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;bis((1S)-1-[4-(difluoromethyl)-3-methyl-1-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)naphthalen-2-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one);N-[2-methyl-3-[(1S)-1-[(2-methylpropan-2-yl)oxy]-2-oxopropyl]-4-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)naphthalen-1-yl]acetamide?

(1S)-1-[1-(4-chlorophenyl)-3-methyl-7-[3-(1-methylindazol-5-yl)phenyl]naphthalen-2-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;bis((1S)-1-[4-(difluoromethyl)-3-methyl-1-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)naphthalen-2-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one);N-[2-methyl-3-[(1S)-1-[(2-methylpropan-2-yl)oxy]-2-oxopropyl]-4-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)naphthalen-1-yl]acetamide has a molecular weight of 2062.89 g/mol, XLogP of 32.20, 21 rotatable bonds, 1 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for (1S)-1-[1-(4-chlorophenyl)-3-methyl-7-[3-(1-methylindazol-5-yl)phenyl]naphthalen-2-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;bis((1S)-1-[4-(difluoromethyl)-3-methyl-1-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)naphthalen-2-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one);N-[2-methyl-3-[(1S)-1-[(2-methylpropan-2-yl)oxy]-2-oxopropyl]-4-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)naphthalen-1-yl]acetamide is sourced from PubChem (CID 158708724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).