1-[3-(1-acetylpiperidin-4-yl)-4-bromo-1-phenylpyrazol-5-yl]-3-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]urea

C30H35BrF2N6O3 — CID 71015841

About 1-[3-(1-acetylpiperidin-4-yl)-4-bromo-1-phenylpyrazol-5-yl]-3-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]urea

1-[3-(1-acetylpiperidin-4-yl)-4-bromo-1-phenylpyrazol-5-yl]-3-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]urea (PubChem CID 71015841) has the molecular formula C30H35BrF2N6O3 and a molecular weight of 645.55 g/mol. Its IUPAC name is 1-[3-(1-acetylpiperidin-4-yl)-4-bromo-1-phenylpyrazol-5-yl]-3-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]urea.

Molecular Properties

• Compound Name: 1-[3-(1-acetylpiperidin-4-yl)-4-bromo-1-phenylpyrazol-5-yl]-3-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]urea
• PubChem CID: 71015841
• Molecular Formula: C30H35BrF2N6O3
• Molecular Weight: 645.55 g/mol
• Exact Mass: 644.19
• IUPAC Name: 1-[3-(1-acetylpiperidin-4-yl)-4-bromo-1-phenylpyrazol-5-yl]-3-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]urea
• SMILES: COCCN1C[C@@H](NC(=O)Nc2c(Br)c(C3CCN(C(C)=O)CC3)nn2-c2ccccc2)[C@H](c2ccc(F)c(F)c2)C1
• InChI: InChI=1S/C30H35BrF2N6O3/c1-19(40)38-12-10-20(11-13-38)28-27(31)29(39(36-28)22-6-4-3-5-7-22)35-30(41)34-26-18-37(14-15-42-2)17-23(26)21-8-9-24(32)25(33)16-21/h3-9,16,20,23,26H,10-15,17-18H2,1-2H3,(H2,34,35,41)/t23-,26+/m0/s1
• InChIKey: AEQAHXGBZMPSSW-JYFHCDHNSA-N
• XLogP: 4.87
• TPSA: 91.73 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	645.55
LogP ≤ 5	4.87
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-[3-(1-acetylpiperidin-4-yl)-4-bromo-1-phenylpyrazol-5-yl]-3-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]urea?

The IUPAC name of 1-[3-(1-acetylpiperidin-4-yl)-4-bromo-1-phenylpyrazol-5-yl]-3-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]urea (CID 71015841) is 1-[3-(1-acetylpiperidin-4-yl)-4-bromo-1-phenylpyrazol-5-yl]-3-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]urea.

What is the SMILES notation for 1-[3-(1-acetylpiperidin-4-yl)-4-bromo-1-phenylpyrazol-5-yl]-3-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]urea?

The canonical SMILES for 1-[3-(1-acetylpiperidin-4-yl)-4-bromo-1-phenylpyrazol-5-yl]-3-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]urea is COCCN1C[C@@H](NC(=O)Nc2c(Br)c(C3CCN(C(C)=O)CC3)nn2-c2ccccc2)[C@H](c2ccc(F)c(F)c2)C1.

What is the InChIKey of 1-[3-(1-acetylpiperidin-4-yl)-4-bromo-1-phenylpyrazol-5-yl]-3-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]urea?

The InChIKey is AEQAHXGBZMPSSW-JYFHCDHNSA-N. The full InChI is InChI=1S/C30H35BrF2N6O3/c1-19(40)38-12-10-20(11-13-38)28-27(31)29(39(36-28)22-6-4-3-5-7-22)35-30(41)34-26-18-37(14-15-42-2)17-23(26)21-8-9-24(32)25(33)16-21/h3-9,16,20,23,26H,10-15,17-18H2,1-2H3,(H2,34,35,41)/t23-,26+/m0/s1.

What are the key properties of 1-[3-(1-acetylpiperidin-4-yl)-4-bromo-1-phenylpyrazol-5-yl]-3-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]urea?

1-[3-(1-acetylpiperidin-4-yl)-4-bromo-1-phenylpyrazol-5-yl]-3-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]urea has a molecular weight of 645.55 g/mol, XLogP of 4.87, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-(1-acetylpiperidin-4-yl)-4-bromo-1-phenylpyrazol-5-yl]-3-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]urea is sourced from PubChem (CID 71015841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).