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

C35H37F2N7O2 — CID 130355246

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

1-[(2S,3R)-1-benzyl-2-(3,4-difluorophenyl)-5-(2-methoxyethyl)pyrrolidin-3-yl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea (PubChem CID 130355246) has the molecular formula C35H37F2N7O2 and a molecular weight of 625.72 g/mol. Its IUPAC name is 1-[(2S,3R)-1-benzyl-2-(3,4-difluorophenyl)-5-(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)-1-benzyl-2-(3,4-difluorophenyl)-5-(2-methoxyethyl)pyrrolidin-3-yl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea
• PubChem CID: 130355246
• Molecular Formula: C35H37F2N7O2
• Molecular Weight: 625.72 g/mol
• Exact Mass: 625.30
• IUPAC Name: 1-[(2S,3R)-1-benzyl-2-(3,4-difluorophenyl)-5-(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)N1Cc1ccccc1
• InChI: InChI=1S/C35H37F2N7O2/c1-23-32(26-20-38-42(2)22-26)41-44(27-12-8-5-9-13-27)34(23)40-35(45)39-31-19-28(16-17-46-3)43(21-24-10-6-4-7-11-24)33(31)25-14-15-29(36)30(37)18-25/h4-15,18,20,22,28,31,33H,16-17,19,21H2,1-3H3,(H2,39,40,45)/t28?,31-,33+/m1/s1
• InChIKey: PITRYHLALFQWFB-KVILRBDLSA-N
• XLogP: 6.40
• TPSA: 89.24 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	625.72
LogP ≤ 5	6.40
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-[(2S,3R)-1-benzyl-2-(3,4-difluorophenyl)-5-(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)-1-benzyl-2-(3,4-difluorophenyl)-5-(2-methoxyethyl)pyrrolidin-3-yl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea (CID 130355246) is 1-[(2S,3R)-1-benzyl-2-(3,4-difluorophenyl)-5-(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)-1-benzyl-2-(3,4-difluorophenyl)-5-(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)-1-benzyl-2-(3,4-difluorophenyl)-5-(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)N1Cc1ccccc1.

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

The InChIKey is PITRYHLALFQWFB-KVILRBDLSA-N. The full InChI is InChI=1S/C35H37F2N7O2/c1-23-32(26-20-38-42(2)22-26)41-44(27-12-8-5-9-13-27)34(23)40-35(45)39-31-19-28(16-17-46-3)43(21-24-10-6-4-7-11-24)33(31)25-14-15-29(36)30(37)18-25/h4-15,18,20,22,28,31,33H,16-17,19,21H2,1-3H3,(H2,39,40,45)/t28?,31-,33+/m1/s1.

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

1-[(2S,3R)-1-benzyl-2-(3,4-difluorophenyl)-5-(2-methoxyethyl)pyrrolidin-3-yl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea has a molecular weight of 625.72 g/mol, XLogP of 6.40, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2S,3R)-1-benzyl-2-(3,4-difluorophenyl)-5-(2-methoxyethyl)pyrrolidin-3-yl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea is sourced from PubChem (CID 130355246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).