1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[4-methyl-1-phenyl-3-(2-piperazin-1-ylethoxy)pyrazol-5-yl]urea

C30H39F2N7O3 — CID 71041134

About 1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[4-methyl-1-phenyl-3-(2-piperazin-1-ylethoxy)pyrazol-5-yl]urea

1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[4-methyl-1-phenyl-3-(2-piperazin-1-ylethoxy)pyrazol-5-yl]urea (PubChem CID 71041134) has the molecular formula C30H39F2N7O3 and a molecular weight of 583.68 g/mol. Its IUPAC name is 1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[4-methyl-1-phenyl-3-(2-piperazin-1-ylethoxy)pyrazol-5-yl]urea.

Molecular Properties

• Compound Name: 1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[4-methyl-1-phenyl-3-(2-piperazin-1-ylethoxy)pyrazol-5-yl]urea
• PubChem CID: 71041134
• Molecular Formula: C30H39F2N7O3
• Molecular Weight: 583.68 g/mol
• Exact Mass: 583.31
• IUPAC Name: 1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[4-methyl-1-phenyl-3-(2-piperazin-1-ylethoxy)pyrazol-5-yl]urea
• SMILES: COCCN1C[C@@H](NC(=O)Nc2c(C)c(OCCN3CCNCC3)nn2-c2ccccc2)[C@H](c2ccc(F)c(F)c2)C1
• InChI: InChI=1S/C30H39F2N7O3/c1-21-28(39(23-6-4-3-5-7-23)36-29(21)42-17-15-37-12-10-33-11-13-37)35-30(40)34-27-20-38(14-16-41-2)19-24(27)22-8-9-25(31)26(32)18-22/h3-9,18,24,27,33H,10-17,19-20H2,1-2H3,(H2,34,35,40)/t24-,27+/m0/s1
• InChIKey: GVKCTGJTPAYXMX-RPLLCQBOSA-N
• XLogP: 2.98
• TPSA: 95.92 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	583.68
LogP ≤ 5	2.98
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[4-methyl-1-phenyl-3-(2-piperazin-1-ylethoxy)pyrazol-5-yl]urea?

The IUPAC name of 1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[4-methyl-1-phenyl-3-(2-piperazin-1-ylethoxy)pyrazol-5-yl]urea (CID 71041134) is 1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[4-methyl-1-phenyl-3-(2-piperazin-1-ylethoxy)pyrazol-5-yl]urea.

What is the SMILES notation for 1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[4-methyl-1-phenyl-3-(2-piperazin-1-ylethoxy)pyrazol-5-yl]urea?

The canonical SMILES for 1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[4-methyl-1-phenyl-3-(2-piperazin-1-ylethoxy)pyrazol-5-yl]urea is COCCN1C[C@@H](NC(=O)Nc2c(C)c(OCCN3CCNCC3)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-[4-methyl-1-phenyl-3-(2-piperazin-1-ylethoxy)pyrazol-5-yl]urea?

The InChIKey is GVKCTGJTPAYXMX-RPLLCQBOSA-N. The full InChI is InChI=1S/C30H39F2N7O3/c1-21-28(39(23-6-4-3-5-7-23)36-29(21)42-17-15-37-12-10-33-11-13-37)35-30(40)34-27-20-38(14-16-41-2)19-24(27)22-8-9-25(31)26(32)18-22/h3-9,18,24,27,33H,10-17,19-20H2,1-2H3,(H2,34,35,40)/t24-,27+/m0/s1.

What are the key properties of 1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[4-methyl-1-phenyl-3-(2-piperazin-1-ylethoxy)pyrazol-5-yl]urea?

1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[4-methyl-1-phenyl-3-(2-piperazin-1-ylethoxy)pyrazol-5-yl]urea has a molecular weight of 583.68 g/mol, XLogP of 2.98, 11 rotatable bonds, 3 hydrogen bond donors, and 8 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-[4-methyl-1-phenyl-3-(2-piperazin-1-ylethoxy)pyrazol-5-yl]urea is sourced from PubChem (CID 71041134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).