1-[(3S,4R)-1-(1-amino-3-methoxypropan-2-yl)-4-(3,4-difluorophenyl)pyrrolidin-3-yl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea

C29H34F2N8O2 — CID 130355232

About 1-[(3S,4R)-1-(1-amino-3-methoxypropan-2-yl)-4-(3,4-difluorophenyl)pyrrolidin-3-yl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea

1-[(3S,4R)-1-(1-amino-3-methoxypropan-2-yl)-4-(3,4-difluorophenyl)pyrrolidin-3-yl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea (PubChem CID 130355232) has the molecular formula C29H34F2N8O2 and a molecular weight of 564.64 g/mol. Its IUPAC name is 1-[(3S,4R)-1-(1-amino-3-methoxypropan-2-yl)-4-(3,4-difluorophenyl)pyrrolidin-3-yl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea.

Molecular Properties

• Compound Name: 1-[(3S,4R)-1-(1-amino-3-methoxypropan-2-yl)-4-(3,4-difluorophenyl)pyrrolidin-3-yl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea
• PubChem CID: 130355232
• Molecular Formula: C29H34F2N8O2
• Molecular Weight: 564.64 g/mol
• Exact Mass: 564.28
• IUPAC Name: 1-[(3S,4R)-1-(1-amino-3-methoxypropan-2-yl)-4-(3,4-difluorophenyl)pyrrolidin-3-yl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea
• SMILES: COCC(CN)N1C[C@@H](NC(=O)Nc2c(C)c(-c3cnn(C)c3)nn2-c2ccccc2)[C@H](c2ccc(F)c(F)c2)C1
• InChI: InChI=1S/C29H34F2N8O2/c1-18-27(20-13-33-37(2)14-20)36-39(21-7-5-4-6-8-21)28(18)35-29(40)34-26-16-38(22(12-32)17-41-3)15-23(26)19-9-10-24(30)25(31)11-19/h4-11,13-14,22-23,26H,12,15-17,32H2,1-3H3,(H2,34,35,40)/t22?,23-,26+/m0/s1
• InChIKey: XAMTUCRCDGEFBT-FITRJGIZSA-N
• XLogP: 3.42
• TPSA: 115.26 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	564.64
LogP ≤ 5	3.42
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1-[(3S,4R)-1-(1-amino-3-methoxypropan-2-yl)-4-(3,4-difluorophenyl)pyrrolidin-3-yl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea?

The IUPAC name of 1-[(3S,4R)-1-(1-amino-3-methoxypropan-2-yl)-4-(3,4-difluorophenyl)pyrrolidin-3-yl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea (CID 130355232) is 1-[(3S,4R)-1-(1-amino-3-methoxypropan-2-yl)-4-(3,4-difluorophenyl)pyrrolidin-3-yl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea.

What is the SMILES notation for 1-[(3S,4R)-1-(1-amino-3-methoxypropan-2-yl)-4-(3,4-difluorophenyl)pyrrolidin-3-yl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea?

The canonical SMILES for 1-[(3S,4R)-1-(1-amino-3-methoxypropan-2-yl)-4-(3,4-difluorophenyl)pyrrolidin-3-yl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea is COCC(CN)N1C[C@@H](NC(=O)Nc2c(C)c(-c3cnn(C)c3)nn2-c2ccccc2)[C@H](c2ccc(F)c(F)c2)C1.

What is the InChIKey of 1-[(3S,4R)-1-(1-amino-3-methoxypropan-2-yl)-4-(3,4-difluorophenyl)pyrrolidin-3-yl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea?

The InChIKey is XAMTUCRCDGEFBT-FITRJGIZSA-N. The full InChI is InChI=1S/C29H34F2N8O2/c1-18-27(20-13-33-37(2)14-20)36-39(21-7-5-4-6-8-21)28(18)35-29(40)34-26-16-38(22(12-32)17-41-3)15-23(26)19-9-10-24(30)25(31)11-19/h4-11,13-14,22-23,26H,12,15-17,32H2,1-3H3,(H2,34,35,40)/t22?,23-,26+/m0/s1.

What are the key properties of 1-[(3S,4R)-1-(1-amino-3-methoxypropan-2-yl)-4-(3,4-difluorophenyl)pyrrolidin-3-yl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea?

1-[(3S,4R)-1-(1-amino-3-methoxypropan-2-yl)-4-(3,4-difluorophenyl)pyrrolidin-3-yl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea has a molecular weight of 564.64 g/mol, XLogP of 3.42, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(3S,4R)-1-(1-amino-3-methoxypropan-2-yl)-4-(3,4-difluorophenyl)pyrrolidin-3-yl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea is sourced from PubChem (CID 130355232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).