1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[3-(1-methylpyrazol-4-yl)-1-phenyl-4-propan-2-ylpyrazol-5-yl]urea

C30H35F2N7O2 — CID 71041009

About 1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[3-(1-methylpyrazol-4-yl)-1-phenyl-4-propan-2-ylpyrazol-5-yl]urea

1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[3-(1-methylpyrazol-4-yl)-1-phenyl-4-propan-2-ylpyrazol-5-yl]urea (PubChem CID 71041009) has the molecular formula C30H35F2N7O2 and a molecular weight of 563.65 g/mol. Its IUPAC name is 1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[3-(1-methylpyrazol-4-yl)-1-phenyl-4-propan-2-ylpyrazol-5-yl]urea.

Molecular Properties

• Compound Name: 1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[3-(1-methylpyrazol-4-yl)-1-phenyl-4-propan-2-ylpyrazol-5-yl]urea
• PubChem CID: 71041009
• Molecular Formula: C30H35F2N7O2
• Molecular Weight: 563.65 g/mol
• Exact Mass: 563.28
• IUPAC Name: 1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[3-(1-methylpyrazol-4-yl)-1-phenyl-4-propan-2-ylpyrazol-5-yl]urea
• SMILES: COCCN1C[C@@H](NC(=O)Nc2c(C(C)C)c(-c3cnn(C)c3)nn2-c2ccccc2)[C@H](c2ccc(F)c(F)c2)C1
• InChI: InChI=1S/C30H35F2N7O2/c1-19(2)27-28(21-15-33-37(3)16-21)36-39(22-8-6-5-7-9-22)29(27)35-30(40)34-26-18-38(12-13-41-4)17-23(26)20-10-11-24(31)25(32)14-20/h5-11,14-16,19,23,26H,12-13,17-18H2,1-4H3,(H2,34,35,40)/t23-,26+/m0/s1
• InChIKey: UYSBJKWXDGQPJD-JYFHCDHNSA-N
• XLogP: 4.91
• TPSA: 89.24 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	563.65
LogP ≤ 5	4.91
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[3-(1-methylpyrazol-4-yl)-1-phenyl-4-propan-2-ylpyrazol-5-yl]urea?

The IUPAC name of 1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[3-(1-methylpyrazol-4-yl)-1-phenyl-4-propan-2-ylpyrazol-5-yl]urea (CID 71041009) is 1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[3-(1-methylpyrazol-4-yl)-1-phenyl-4-propan-2-ylpyrazol-5-yl]urea.

What is the SMILES notation for 1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[3-(1-methylpyrazol-4-yl)-1-phenyl-4-propan-2-ylpyrazol-5-yl]urea?

The canonical SMILES for 1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[3-(1-methylpyrazol-4-yl)-1-phenyl-4-propan-2-ylpyrazol-5-yl]urea is COCCN1C[C@@H](NC(=O)Nc2c(C(C)C)c(-c3cnn(C)c3)nn2-c2ccccc2)[C@H](c2ccc(F)c(F)c2)C1.

What is the InChIKey of 1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[3-(1-methylpyrazol-4-yl)-1-phenyl-4-propan-2-ylpyrazol-5-yl]urea?

The InChIKey is UYSBJKWXDGQPJD-JYFHCDHNSA-N. The full InChI is InChI=1S/C30H35F2N7O2/c1-19(2)27-28(21-15-33-37(3)16-21)36-39(22-8-6-5-7-9-22)29(27)35-30(40)34-26-18-38(12-13-41-4)17-23(26)20-10-11-24(31)25(32)14-20/h5-11,14-16,19,23,26H,12-13,17-18H2,1-4H3,(H2,34,35,40)/t23-,26+/m0/s1.

What are the key properties of 1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[3-(1-methylpyrazol-4-yl)-1-phenyl-4-propan-2-ylpyrazol-5-yl]urea?

1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[3-(1-methylpyrazol-4-yl)-1-phenyl-4-propan-2-ylpyrazol-5-yl]urea has a molecular weight of 563.65 g/mol, XLogP of 4.91, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[3-(1-methylpyrazol-4-yl)-1-phenyl-4-propan-2-ylpyrazol-5-yl]urea is sourced from PubChem (CID 71041009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).