1-[(2R,3R)-1-benzyl-2-phenylazetidin-3-yl]-3-[4-methyl-3-(1-methylpyrrol-3-yl)-1-phenylpyrazol-5-yl]propan-2-one;1-[4-(3,4-difluorophenyl)-1-(2-methoxyethyl)piperidin-3-yl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]propan-2-one;1-[4-(3,4-difluorophenyl)piperidin-3-yl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]propan-2-one;N-ethyl-4-[5-[3-[(1S,2R,4R)-4-(2-methoxyethyl)-2-phenylcyclopentyl]-2-oxopropyl]-4-methyl-1-phenylpyrazol-3-yl]benzamide

C129H139F4N17O7 — CID 158940965

About 1-[(2R,3R)-1-benzyl-2-phenylazetidin-3-yl]-3-[4-methyl-3-(1-methylpyrrol-3-yl)-1-phenylpyrazol-5-yl]propan-2-one;1-[4-(3,4-difluorophenyl)-1-(2-methoxyethyl)piperidin-3-yl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]propan-2-one;1-[4-(3,4-difluorophenyl)piperidin-3-yl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]propan-2-one;N-ethyl-4-[5-[3-[(1S,2R,4R)-4-(2-methoxyethyl)-2-phenylcyclopentyl]-2-oxopropyl]-4-methyl-1-phenylpyrazol-3-yl]benzamide

1-[(2R,3R)-1-benzyl-2-phenylazetidin-3-yl]-3-[4-methyl-3-(1-methylpyrrol-3-yl)-1-phenylpyrazol-5-yl]propan-2-one;1-[4-(3,4-difluorophenyl)-1-(2-methoxyethyl)piperidin-3-yl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]propan-2-one;1-[4-(3,4-difluorophenyl)piperidin-3-yl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]propan-2-one;N-ethyl-4-[5-[3-[(1S,2R,4R)-4-(2-methoxyethyl)-2-phenylcyclopentyl]-2-oxopropyl]-4-methyl-1-phenylpyrazol-3-yl]benzamide (PubChem CID 158940965) has the molecular formula C129H139F4N17O7 and a molecular weight of 2115.63 g/mol. Its IUPAC name is 1-[(2R,3R)-1-benzyl-2-phenylazetidin-3-yl]-3-[4-methyl-3-(1-methylpyrrol-3-yl)-1-phenylpyrazol-5-yl]propan-2-one;1-[4-(3,4-difluorophenyl)-1-(2-methoxyethyl)piperidin-3-yl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]propan-2-one;1-[4-(3,4-difluorophenyl)piperidin-3-yl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]propan-2-one;N-ethyl-4-[5-[3-[(1S,2R,4R)-4-(2-methoxyethyl)-2-phenylcyclopentyl]-2-oxopropyl]-4-methyl-1-phenylpyrazol-3-yl]benzamide.

Molecular Properties

• Compound Name: 1-[(2R,3R)-1-benzyl-2-phenylazetidin-3-yl]-3-[4-methyl-3-(1-methylpyrrol-3-yl)-1-phenylpyrazol-5-yl]propan-2-one;1-[4-(3,4-difluorophenyl)-1-(2-methoxyethyl)piperidin-3-yl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]propan-2-one;1-[4-(3,4-difluorophenyl)piperidin-3-yl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]propan-2-one;N-ethyl-4-[5-[3-[(1S,2R,4R)-4-(2-methoxyethyl)-2-phenylcyclopentyl]-2-oxopropyl]-4-methyl-1-phenylpyrazol-3-yl]benzamide
• PubChem CID: 158940965
• Molecular Formula: C129H139F4N17O7
• Molecular Weight: 2115.63 g/mol
• Exact Mass: 2114.10
• IUPAC Name: 1-[(2R,3R)-1-benzyl-2-phenylazetidin-3-yl]-3-[4-methyl-3-(1-methylpyrrol-3-yl)-1-phenylpyrazol-5-yl]propan-2-one;1-[4-(3,4-difluorophenyl)-1-(2-methoxyethyl)piperidin-3-yl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]propan-2-one;1-[4-(3,4-difluorophenyl)piperidin-3-yl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]propan-2-one;N-ethyl-4-[5-[3-[(1S,2R,4R)-4-(2-methoxyethyl)-2-phenylcyclopentyl]-2-oxopropyl]-4-methyl-1-phenylpyrazol-3-yl]benzamide
• SMILES: CCNC(=O)c1ccc(-c2nn(-c3ccccc3)c(CC(=O)C[C@@H]3C[C@@H](CCOC)C[C@H]3c3ccccc3)c2C)cc1.COCCN1CCC(c2ccc(F)c(F)c2)C(CC(=O)Cc2c(C)c(-c3cnn(C)c3)nn2-c2ccccc2)C1.Cc1c(-c2ccn(C)c2)nn(-c2ccccc2)c1CC(=O)C[C@@H]1CN(Cc2ccccc2)[C@H]1c1ccccc1.Cc1c(-c2cnn(C)c2)nn(-c2ccccc2)c1CC(=O)CC1CNCCC1c1ccc(F)c(F)c1
• InChI: InChI=1S/C36H41N3O3.C34H34N4O.C31H35F2N5O2.C28H29F2N5O/c1-4-37-36(41)29-17-15-28(16-18-29)35-25(2)34(39(38-35)31-13-9-6-10-14-31)24-32(40)23-30-21-26(19-20-42-3)22-33(30)27-11-7-5-8-12-27;1-25-32(38(30-16-10-5-11-17-30)35-33(25)28-18-19-36(2)23-28)21-31(39)20-29-24-37(22-26-12-6-3-7-13-26)34(29)27-14-8-4-9-15-27;1-21-30(38(25-7-5-4-6-8-25)35-31(21)24-18-34-36(2)19-24)17-26(39)15-23-20-37(13-14-40-3)12-11-27(23)22-9-10-28(32)29(33)16-22;1-18-27(35(22-6-4-3-5-7-22)33-28(18)21-16-32-34(2)17-21)14-23(36)12-20-15-31-11-10-24(20)19-8-9-25(29)26(30)13-19/h5-18,26,30,33H,4,19-24H2,1-3H3,(H,37,41);3-19,23,29,34H,20-22,24H2,1-2H3;4-10,16,18-19,23,27H,11-15,17,20H2,1-3H3;3-9,13,16-17,20,24,31H,10-12,14-15H2,1-2H3/t26-,30+,33+;29-,34+;;/m11../s1
• InChIKey: JKFXGRIVJSMQSG-XODLNNRFSA-N
• XLogP: 23.37
• TPSA: 246.20 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 23
• Rotatable Bonds: 38
• Heavy Atoms: 157
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2115.63
LogP ≤ 5	23.37
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	23

Frequently Asked Questions

What is the IUPAC name of 1-[(2R,3R)-1-benzyl-2-phenylazetidin-3-yl]-3-[4-methyl-3-(1-methylpyrrol-3-yl)-1-phenylpyrazol-5-yl]propan-2-one;1-[4-(3,4-difluorophenyl)-1-(2-methoxyethyl)piperidin-3-yl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]propan-2-one;1-[4-(3,4-difluorophenyl)piperidin-3-yl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]propan-2-one;N-ethyl-4-[5-[3-[(1S,2R,4R)-4-(2-methoxyethyl)-2-phenylcyclopentyl]-2-oxopropyl]-4-methyl-1-phenylpyrazol-3-yl]benzamide?

The IUPAC name of 1-[(2R,3R)-1-benzyl-2-phenylazetidin-3-yl]-3-[4-methyl-3-(1-methylpyrrol-3-yl)-1-phenylpyrazol-5-yl]propan-2-one;1-[4-(3,4-difluorophenyl)-1-(2-methoxyethyl)piperidin-3-yl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]propan-2-one;1-[4-(3,4-difluorophenyl)piperidin-3-yl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]propan-2-one;N-ethyl-4-[5-[3-[(1S,2R,4R)-4-(2-methoxyethyl)-2-phenylcyclopentyl]-2-oxopropyl]-4-methyl-1-phenylpyrazol-3-yl]benzamide (CID 158940965) is 1-[(2R,3R)-1-benzyl-2-phenylazetidin-3-yl]-3-[4-methyl-3-(1-methylpyrrol-3-yl)-1-phenylpyrazol-5-yl]propan-2-one;1-[4-(3,4-difluorophenyl)-1-(2-methoxyethyl)piperidin-3-yl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]propan-2-one;1-[4-(3,4-difluorophenyl)piperidin-3-yl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]propan-2-one;N-ethyl-4-[5-[3-[(1S,2R,4R)-4-(2-methoxyethyl)-2-phenylcyclopentyl]-2-oxopropyl]-4-methyl-1-phenylpyrazol-3-yl]benzamide.

What is the SMILES notation for 1-[(2R,3R)-1-benzyl-2-phenylazetidin-3-yl]-3-[4-methyl-3-(1-methylpyrrol-3-yl)-1-phenylpyrazol-5-yl]propan-2-one;1-[4-(3,4-difluorophenyl)-1-(2-methoxyethyl)piperidin-3-yl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]propan-2-one;1-[4-(3,4-difluorophenyl)piperidin-3-yl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]propan-2-one;N-ethyl-4-[5-[3-[(1S,2R,4R)-4-(2-methoxyethyl)-2-phenylcyclopentyl]-2-oxopropyl]-4-methyl-1-phenylpyrazol-3-yl]benzamide?

The canonical SMILES for 1-[(2R,3R)-1-benzyl-2-phenylazetidin-3-yl]-3-[4-methyl-3-(1-methylpyrrol-3-yl)-1-phenylpyrazol-5-yl]propan-2-one;1-[4-(3,4-difluorophenyl)-1-(2-methoxyethyl)piperidin-3-yl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]propan-2-one;1-[4-(3,4-difluorophenyl)piperidin-3-yl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]propan-2-one;N-ethyl-4-[5-[3-[(1S,2R,4R)-4-(2-methoxyethyl)-2-phenylcyclopentyl]-2-oxopropyl]-4-methyl-1-phenylpyrazol-3-yl]benzamide is CCNC(=O)c1ccc(-c2nn(-c3ccccc3)c(CC(=O)C[C@@H]3C[C@@H](CCOC)C[C@H]3c3ccccc3)c2C)cc1.COCCN1CCC(c2ccc(F)c(F)c2)C(CC(=O)Cc2c(C)c(-c3cnn(C)c3)nn2-c2ccccc2)C1.Cc1c(-c2ccn(C)c2)nn(-c2ccccc2)c1CC(=O)C[C@@H]1CN(Cc2ccccc2)[C@H]1c1ccccc1.Cc1c(-c2cnn(C)c2)nn(-c2ccccc2)c1CC(=O)CC1CNCCC1c1ccc(F)c(F)c1.

What is the InChIKey of 1-[(2R,3R)-1-benzyl-2-phenylazetidin-3-yl]-3-[4-methyl-3-(1-methylpyrrol-3-yl)-1-phenylpyrazol-5-yl]propan-2-one;1-[4-(3,4-difluorophenyl)-1-(2-methoxyethyl)piperidin-3-yl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]propan-2-one;1-[4-(3,4-difluorophenyl)piperidin-3-yl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]propan-2-one;N-ethyl-4-[5-[3-[(1S,2R,4R)-4-(2-methoxyethyl)-2-phenylcyclopentyl]-2-oxopropyl]-4-methyl-1-phenylpyrazol-3-yl]benzamide?

The InChIKey is JKFXGRIVJSMQSG-XODLNNRFSA-N. The full InChI is InChI=1S/C36H41N3O3.C34H34N4O.C31H35F2N5O2.C28H29F2N5O/c1-4-37-36(41)29-17-15-28(16-18-29)35-25(2)34(39(38-35)31-13-9-6-10-14-31)24-32(40)23-30-21-26(19-20-42-3)22-33(30)27-11-7-5-8-12-27;1-25-32(38(30-16-10-5-11-17-30)35-33(25)28-18-19-36(2)23-28)21-31(39)20-29-24-37(22-26-12-6-3-7-13-26)34(29)27-14-8-4-9-15-27;1-21-30(38(25-7-5-4-6-8-25)35-31(21)24-18-34-36(2)19-24)17-26(39)15-23-20-37(13-14-40-3)12-11-27(23)22-9-10-28(32)29(33)16-22;1-18-27(35(22-6-4-3-5-7-22)33-28(18)21-16-32-34(2)17-21)14-23(36)12-20-15-31-11-10-24(20)19-8-9-25(29)26(30)13-19/h5-18,26,30,33H,4,19-24H2,1-3H3,(H,37,41);3-19,23,29,34H,20-22,24H2,1-2H3;4-10,16,18-19,23,27H,11-15,17,20H2,1-3H3;3-9,13,16-17,20,24,31H,10-12,14-15H2,1-2H3/t26-,30+,33+;29-,34+;;/m11../s1.

What are the key properties of 1-[(2R,3R)-1-benzyl-2-phenylazetidin-3-yl]-3-[4-methyl-3-(1-methylpyrrol-3-yl)-1-phenylpyrazol-5-yl]propan-2-one;1-[4-(3,4-difluorophenyl)-1-(2-methoxyethyl)piperidin-3-yl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]propan-2-one;1-[4-(3,4-difluorophenyl)piperidin-3-yl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]propan-2-one;N-ethyl-4-[5-[3-[(1S,2R,4R)-4-(2-methoxyethyl)-2-phenylcyclopentyl]-2-oxopropyl]-4-methyl-1-phenylpyrazol-3-yl]benzamide?

1-[(2R,3R)-1-benzyl-2-phenylazetidin-3-yl]-3-[4-methyl-3-(1-methylpyrrol-3-yl)-1-phenylpyrazol-5-yl]propan-2-one;1-[4-(3,4-difluorophenyl)-1-(2-methoxyethyl)piperidin-3-yl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]propan-2-one;1-[4-(3,4-difluorophenyl)piperidin-3-yl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]propan-2-one;N-ethyl-4-[5-[3-[(1S,2R,4R)-4-(2-methoxyethyl)-2-phenylcyclopentyl]-2-oxopropyl]-4-methyl-1-phenylpyrazol-3-yl]benzamide has a molecular weight of 2115.63 g/mol, XLogP of 23.37, 38 rotatable bonds, 2 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2R,3R)-1-benzyl-2-phenylazetidin-3-yl]-3-[4-methyl-3-(1-methylpyrrol-3-yl)-1-phenylpyrazol-5-yl]propan-2-one;1-[4-(3,4-difluorophenyl)-1-(2-methoxyethyl)piperidin-3-yl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]propan-2-one;1-[4-(3,4-difluorophenyl)piperidin-3-yl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]propan-2-one;N-ethyl-4-[5-[3-[(1S,2R,4R)-4-(2-methoxyethyl)-2-phenylcyclopentyl]-2-oxopropyl]-4-methyl-1-phenylpyrazol-3-yl]benzamide is sourced from PubChem (CID 158940965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).