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

C31H37BrF2N6O4 — CID 71041456

About 1-[3-[(1-acetylpiperidin-4-yl)oxymethyl]-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)oxymethyl]-4-bromo-1-phenylpyrazol-5-yl]-3-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]urea (PubChem CID 71041456) has the molecular formula C31H37BrF2N6O4 and a molecular weight of 675.58 g/mol. Its IUPAC name is 1-[3-[(1-acetylpiperidin-4-yl)oxymethyl]-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)oxymethyl]-4-bromo-1-phenylpyrazol-5-yl]-3-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]urea
• PubChem CID: 71041456
• Molecular Formula: C31H37BrF2N6O4
• Molecular Weight: 675.58 g/mol
• Exact Mass: 674.20
• IUPAC Name: 1-[3-[(1-acetylpiperidin-4-yl)oxymethyl]-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(COC3CCN(C(C)=O)CC3)nn2-c2ccccc2)[C@H](c2ccc(F)c(F)c2)C1
• InChI: InChI=1S/C31H37BrF2N6O4/c1-20(41)39-12-10-23(11-13-39)44-19-28-29(32)30(40(37-28)22-6-4-3-5-7-22)36-31(42)35-27-18-38(14-15-43-2)17-24(27)21-8-9-25(33)26(34)16-21/h3-9,16,23-24,27H,10-15,17-19H2,1-2H3,(H2,35,36,42)/t24-,27+/m0/s1
• InChIKey: OAGYMTKAYSCERH-RPLLCQBOSA-N
• XLogP: 4.68
• TPSA: 100.96 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	675.58
LogP ≤ 5	4.68
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-[3-[(1-acetylpiperidin-4-yl)oxymethyl]-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)oxymethyl]-4-bromo-1-phenylpyrazol-5-yl]-3-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]urea (CID 71041456) is 1-[3-[(1-acetylpiperidin-4-yl)oxymethyl]-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)oxymethyl]-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)oxymethyl]-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(COC3CCN(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)oxymethyl]-4-bromo-1-phenylpyrazol-5-yl]-3-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]urea?

The InChIKey is OAGYMTKAYSCERH-RPLLCQBOSA-N. The full InChI is InChI=1S/C31H37BrF2N6O4/c1-20(41)39-12-10-23(11-13-39)44-19-28-29(32)30(40(37-28)22-6-4-3-5-7-22)36-31(42)35-27-18-38(14-15-43-2)17-24(27)21-8-9-25(33)26(34)16-21/h3-9,16,23-24,27H,10-15,17-19H2,1-2H3,(H2,35,36,42)/t24-,27+/m0/s1.

What are the key properties of 1-[3-[(1-acetylpiperidin-4-yl)oxymethyl]-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)oxymethyl]-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 675.58 g/mol, XLogP of 4.68, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[(1-acetylpiperidin-4-yl)oxymethyl]-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 71041456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).