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

C31H37F2N7O3 — CID 130355247

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

1-[(2S,3R)-2-(3,4-difluorophenyl)-1,5-bis(2-methoxyethyl)pyrrolidin-3-yl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea (PubChem CID 130355247) has the molecular formula C31H37F2N7O3 and a molecular weight of 593.68 g/mol. Its IUPAC name is 1-[(2S,3R)-2-(3,4-difluorophenyl)-1,5-bis(2-methoxyethyl)pyrrolidin-3-yl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea.

Molecular Properties

• Compound Name: 1-[(2S,3R)-2-(3,4-difluorophenyl)-1,5-bis(2-methoxyethyl)pyrrolidin-3-yl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea
• PubChem CID: 130355247
• Molecular Formula: C31H37F2N7O3
• Molecular Weight: 593.68 g/mol
• Exact Mass: 593.29
• IUPAC Name: 1-[(2S,3R)-2-(3,4-difluorophenyl)-1,5-bis(2-methoxyethyl)pyrrolidin-3-yl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea
• SMILES: COCCC1C[C@@H](NC(=O)Nc2c(C)c(-c3cnn(C)c3)nn2-c2ccccc2)[C@H](c2ccc(F)c(F)c2)N1CCOC
• InChI: InChI=1S/C31H37F2N7O3/c1-20-28(22-18-34-38(2)19-22)37-40(23-8-6-5-7-9-23)30(20)36-31(41)35-27-17-24(12-14-42-3)39(13-15-43-4)29(27)21-10-11-25(32)26(33)16-21/h5-11,16,18-19,24,27,29H,12-15,17H2,1-4H3,(H2,35,36,41)/t24?,27-,29+/m1/s1
• InChIKey: NAUGXLGFOOGJAV-NSYPLHIYSA-N
• XLogP: 4.85
• TPSA: 98.47 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	593.68
LogP ≤ 5	4.85
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 1-[(2S,3R)-2-(3,4-difluorophenyl)-1,5-bis(2-methoxyethyl)pyrrolidin-3-yl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea (CID 130355247) is 1-[(2S,3R)-2-(3,4-difluorophenyl)-1,5-bis(2-methoxyethyl)pyrrolidin-3-yl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea.

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

The canonical SMILES for 1-[(2S,3R)-2-(3,4-difluorophenyl)-1,5-bis(2-methoxyethyl)pyrrolidin-3-yl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea is COCCC1C[C@@H](NC(=O)Nc2c(C)c(-c3cnn(C)c3)nn2-c2ccccc2)[C@H](c2ccc(F)c(F)c2)N1CCOC.

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

The InChIKey is NAUGXLGFOOGJAV-NSYPLHIYSA-N. The full InChI is InChI=1S/C31H37F2N7O3/c1-20-28(22-18-34-38(2)19-22)37-40(23-8-6-5-7-9-23)30(20)36-31(41)35-27-17-24(12-14-42-3)39(13-15-43-4)29(27)21-10-11-25(32)26(33)16-21/h5-11,16,18-19,24,27,29H,12-15,17H2,1-4H3,(H2,35,36,41)/t24?,27-,29+/m1/s1.

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

1-[(2S,3R)-2-(3,4-difluorophenyl)-1,5-bis(2-methoxyethyl)pyrrolidin-3-yl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea has a molecular weight of 593.68 g/mol, XLogP of 4.85, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2S,3R)-2-(3,4-difluorophenyl)-1,5-bis(2-methoxyethyl)pyrrolidin-3-yl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea is sourced from PubChem (CID 130355247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).