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

C125H140F4N14O9 — CID 160829620

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

1-[4-(3,4-difluorophenyl)-1-(2-methoxyethyl)piperidin-3-yl]-3-[4-methyl-3-(1-methylpyrrol-3-yl)-1-phenylpyrazol-5-yl]propan-2-one;1-[4-(3,4-difluorophenyl)piperidin-3-yl]-3-[4-methyl-3-(1-methylpyrrol-3-yl)-1-phenylpyrazol-5-yl]propan-2-one;N-ethyl-4-[5-[3-[(1S,2R,4R)-4-(2-methoxyethyl)-2-phenylcyclopentyl]-2-oxopropyl]-1-phenylpyrazol-3-yl]benzamide;4-[5-[3-[(1S,2R)-4-(2-methoxyethyl)-2-phenylcyclopentyl]-2-oxopropyl]-1-methylpyrazol-3-yl]-N-methylbenzamide (PubChem CID 160829620) has the molecular formula C125H140F4N14O9 and a molecular weight of 2058.58 g/mol. Its IUPAC name is 1-[4-(3,4-difluorophenyl)-1-(2-methoxyethyl)piperidin-3-yl]-3-[4-methyl-3-(1-methylpyrrol-3-yl)-1-phenylpyrazol-5-yl]propan-2-one;1-[4-(3,4-difluorophenyl)piperidin-3-yl]-3-[4-methyl-3-(1-methylpyrrol-3-yl)-1-phenylpyrazol-5-yl]propan-2-one;N-ethyl-4-[5-[3-[(1S,2R,4R)-4-(2-methoxyethyl)-2-phenylcyclopentyl]-2-oxopropyl]-1-phenylpyrazol-3-yl]benzamide;4-[5-[3-[(1S,2R)-4-(2-methoxyethyl)-2-phenylcyclopentyl]-2-oxopropyl]-1-methylpyrazol-3-yl]-N-methylbenzamide.

Molecular Properties

• Compound Name: 1-[4-(3,4-difluorophenyl)-1-(2-methoxyethyl)piperidin-3-yl]-3-[4-methyl-3-(1-methylpyrrol-3-yl)-1-phenylpyrazol-5-yl]propan-2-one;1-[4-(3,4-difluorophenyl)piperidin-3-yl]-3-[4-methyl-3-(1-methylpyrrol-3-yl)-1-phenylpyrazol-5-yl]propan-2-one;N-ethyl-4-[5-[3-[(1S,2R,4R)-4-(2-methoxyethyl)-2-phenylcyclopentyl]-2-oxopropyl]-1-phenylpyrazol-3-yl]benzamide;4-[5-[3-[(1S,2R)-4-(2-methoxyethyl)-2-phenylcyclopentyl]-2-oxopropyl]-1-methylpyrazol-3-yl]-N-methylbenzamide
• PubChem CID: 160829620
• Molecular Formula: C125H140F4N14O9
• Molecular Weight: 2058.58 g/mol
• Exact Mass: 2057.09
• IUPAC Name: 1-[4-(3,4-difluorophenyl)-1-(2-methoxyethyl)piperidin-3-yl]-3-[4-methyl-3-(1-methylpyrrol-3-yl)-1-phenylpyrazol-5-yl]propan-2-one;1-[4-(3,4-difluorophenyl)piperidin-3-yl]-3-[4-methyl-3-(1-methylpyrrol-3-yl)-1-phenylpyrazol-5-yl]propan-2-one;N-ethyl-4-[5-[3-[(1S,2R,4R)-4-(2-methoxyethyl)-2-phenylcyclopentyl]-2-oxopropyl]-1-phenylpyrazol-3-yl]benzamide;4-[5-[3-[(1S,2R)-4-(2-methoxyethyl)-2-phenylcyclopentyl]-2-oxopropyl]-1-methylpyrazol-3-yl]-N-methylbenzamide
• SMILES: CCNC(=O)c1ccc(-c2cc(CC(=O)C[C@@H]3C[C@@H](CCOC)C[C@H]3c3ccccc3)n(-c3ccccc3)n2)cc1.CNC(=O)c1ccc(-c2cc(CC(=O)C[C@@H]3CC(CCOC)C[C@H]3c3ccccc3)n(C)n2)cc1.COCCN1CCC(c2ccc(F)c(F)c2)C(CC(=O)Cc2c(C)c(-c3ccn(C)c3)nn2-c2ccccc2)C1.Cc1c(-c2ccn(C)c2)nn(-c2ccccc2)c1CC(=O)CC1CNCCC1c1ccc(F)c(F)c1
• InChI: InChI=1S/C35H39N3O3.C32H36F2N4O2.C29H30F2N4O.C29H35N3O3/c1-3-36-35(40)28-16-14-27(15-17-28)34-24-31(38(37-34)30-12-8-5-9-13-30)23-32(39)22-29-20-25(18-19-41-2)21-33(29)26-10-6-4-7-11-26;1-22-31(38(26-7-5-4-6-8-26)35-32(22)24-11-13-36(2)20-24)19-27(39)17-25-21-37(15-16-40-3)14-12-28(25)23-9-10-29(33)30(34)18-23;1-19-28(35(23-6-4-3-5-7-23)33-29(19)21-11-13-34(2)18-21)16-24(36)14-22-17-32-12-10-25(22)20-8-9-26(30)27(31)15-20;1-30-29(34)23-11-9-22(10-12-23)28-19-25(32(2)31-28)18-26(33)17-24-15-20(13-14-35-3)16-27(24)21-7-5-4-6-8-21/h4-17,24-25,29,33H,3,18-23H2,1-2H3,(H,36,40);4-11,13,18,20,25,28H,12,14-17,19,21H2,1-3H3;3-9,11,13,15,18,22,25,32H,10,12,14,16-17H2,1-2H3;4-12,19-20,24,27H,13-18H2,1-3H3,(H,30,34)/t25-,29+,33+;;;20?,24-,27-/m1..0/s1
• InChIKey: SGPWTJDJXRFDTI-OWWLQDTQSA-N
• XLogP: 22.51
• TPSA: 250.58 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 21
• Rotatable Bonds: 39
• Heavy Atoms: 152
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2058.58
LogP ≤ 5	22.51
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	21

Frequently Asked Questions

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

The IUPAC name of 1-[4-(3,4-difluorophenyl)-1-(2-methoxyethyl)piperidin-3-yl]-3-[4-methyl-3-(1-methylpyrrol-3-yl)-1-phenylpyrazol-5-yl]propan-2-one;1-[4-(3,4-difluorophenyl)piperidin-3-yl]-3-[4-methyl-3-(1-methylpyrrol-3-yl)-1-phenylpyrazol-5-yl]propan-2-one;N-ethyl-4-[5-[3-[(1S,2R,4R)-4-(2-methoxyethyl)-2-phenylcyclopentyl]-2-oxopropyl]-1-phenylpyrazol-3-yl]benzamide;4-[5-[3-[(1S,2R)-4-(2-methoxyethyl)-2-phenylcyclopentyl]-2-oxopropyl]-1-methylpyrazol-3-yl]-N-methylbenzamide (CID 160829620) is 1-[4-(3,4-difluorophenyl)-1-(2-methoxyethyl)piperidin-3-yl]-3-[4-methyl-3-(1-methylpyrrol-3-yl)-1-phenylpyrazol-5-yl]propan-2-one;1-[4-(3,4-difluorophenyl)piperidin-3-yl]-3-[4-methyl-3-(1-methylpyrrol-3-yl)-1-phenylpyrazol-5-yl]propan-2-one;N-ethyl-4-[5-[3-[(1S,2R,4R)-4-(2-methoxyethyl)-2-phenylcyclopentyl]-2-oxopropyl]-1-phenylpyrazol-3-yl]benzamide;4-[5-[3-[(1S,2R)-4-(2-methoxyethyl)-2-phenylcyclopentyl]-2-oxopropyl]-1-methylpyrazol-3-yl]-N-methylbenzamide.

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

The canonical SMILES for 1-[4-(3,4-difluorophenyl)-1-(2-methoxyethyl)piperidin-3-yl]-3-[4-methyl-3-(1-methylpyrrol-3-yl)-1-phenylpyrazol-5-yl]propan-2-one;1-[4-(3,4-difluorophenyl)piperidin-3-yl]-3-[4-methyl-3-(1-methylpyrrol-3-yl)-1-phenylpyrazol-5-yl]propan-2-one;N-ethyl-4-[5-[3-[(1S,2R,4R)-4-(2-methoxyethyl)-2-phenylcyclopentyl]-2-oxopropyl]-1-phenylpyrazol-3-yl]benzamide;4-[5-[3-[(1S,2R)-4-(2-methoxyethyl)-2-phenylcyclopentyl]-2-oxopropyl]-1-methylpyrazol-3-yl]-N-methylbenzamide is CCNC(=O)c1ccc(-c2cc(CC(=O)C[C@@H]3C[C@@H](CCOC)C[C@H]3c3ccccc3)n(-c3ccccc3)n2)cc1.CNC(=O)c1ccc(-c2cc(CC(=O)C[C@@H]3CC(CCOC)C[C@H]3c3ccccc3)n(C)n2)cc1.COCCN1CCC(c2ccc(F)c(F)c2)C(CC(=O)Cc2c(C)c(-c3ccn(C)c3)nn2-c2ccccc2)C1.Cc1c(-c2ccn(C)c2)nn(-c2ccccc2)c1CC(=O)CC1CNCCC1c1ccc(F)c(F)c1.

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

The InChIKey is SGPWTJDJXRFDTI-OWWLQDTQSA-N. The full InChI is InChI=1S/C35H39N3O3.C32H36F2N4O2.C29H30F2N4O.C29H35N3O3/c1-3-36-35(40)28-16-14-27(15-17-28)34-24-31(38(37-34)30-12-8-5-9-13-30)23-32(39)22-29-20-25(18-19-41-2)21-33(29)26-10-6-4-7-11-26;1-22-31(38(26-7-5-4-6-8-26)35-32(22)24-11-13-36(2)20-24)19-27(39)17-25-21-37(15-16-40-3)14-12-28(25)23-9-10-29(33)30(34)18-23;1-19-28(35(23-6-4-3-5-7-23)33-29(19)21-11-13-34(2)18-21)16-24(36)14-22-17-32-12-10-25(22)20-8-9-26(30)27(31)15-20;1-30-29(34)23-11-9-22(10-12-23)28-19-25(32(2)31-28)18-26(33)17-24-15-20(13-14-35-3)16-27(24)21-7-5-4-6-8-21/h4-17,24-25,29,33H,3,18-23H2,1-2H3,(H,36,40);4-11,13,18,20,25,28H,12,14-17,19,21H2,1-3H3;3-9,11,13,15,18,22,25,32H,10,12,14,16-17H2,1-2H3;4-12,19-20,24,27H,13-18H2,1-3H3,(H,30,34)/t25-,29+,33+;;;20?,24-,27-/m1..0/s1.

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

1-[4-(3,4-difluorophenyl)-1-(2-methoxyethyl)piperidin-3-yl]-3-[4-methyl-3-(1-methylpyrrol-3-yl)-1-phenylpyrazol-5-yl]propan-2-one;1-[4-(3,4-difluorophenyl)piperidin-3-yl]-3-[4-methyl-3-(1-methylpyrrol-3-yl)-1-phenylpyrazol-5-yl]propan-2-one;N-ethyl-4-[5-[3-[(1S,2R,4R)-4-(2-methoxyethyl)-2-phenylcyclopentyl]-2-oxopropyl]-1-phenylpyrazol-3-yl]benzamide;4-[5-[3-[(1S,2R)-4-(2-methoxyethyl)-2-phenylcyclopentyl]-2-oxopropyl]-1-methylpyrazol-3-yl]-N-methylbenzamide has a molecular weight of 2058.58 g/mol, XLogP of 22.51, 39 rotatable bonds, 3 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-(3,4-difluorophenyl)-1-(2-methoxyethyl)piperidin-3-yl]-3-[4-methyl-3-(1-methylpyrrol-3-yl)-1-phenylpyrazol-5-yl]propan-2-one;1-[4-(3,4-difluorophenyl)piperidin-3-yl]-3-[4-methyl-3-(1-methylpyrrol-3-yl)-1-phenylpyrazol-5-yl]propan-2-one;N-ethyl-4-[5-[3-[(1S,2R,4R)-4-(2-methoxyethyl)-2-phenylcyclopentyl]-2-oxopropyl]-1-phenylpyrazol-3-yl]benzamide;4-[5-[3-[(1S,2R)-4-(2-methoxyethyl)-2-phenylcyclopentyl]-2-oxopropyl]-1-methylpyrazol-3-yl]-N-methylbenzamide is sourced from PubChem (CID 160829620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).