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

C30H35F2N7O2 — CID 130355245

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

1-[(3S,4S)-4-(3,4-difluorophenyl)-5-ethyl-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea (PubChem CID 130355245) has the molecular formula C30H35F2N7O2 and a molecular weight of 563.65 g/mol. Its IUPAC name is 1-[(3S,4S)-4-(3,4-difluorophenyl)-5-ethyl-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea.

Molecular Properties

• Compound Name: 1-[(3S,4S)-4-(3,4-difluorophenyl)-5-ethyl-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea
• PubChem CID: 130355245
• Molecular Formula: C30H35F2N7O2
• Molecular Weight: 563.65 g/mol
• Exact Mass: 563.28
• IUPAC Name: 1-[(3S,4S)-4-(3,4-difluorophenyl)-5-ethyl-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea
• SMILES: CCC1[C@@H](c2ccc(F)c(F)c2)[C@H](NC(=O)Nc2c(C)c(-c3cnn(C)c3)nn2-c2ccccc2)CN1CCOC
• InChI: InChI=1S/C30H35F2N7O2/c1-5-26-27(20-11-12-23(31)24(32)15-20)25(18-38(26)13-14-41-4)34-30(40)35-29-19(2)28(21-16-33-37(3)17-21)36-39(29)22-9-7-6-8-10-22/h6-12,15-17,25-27H,5,13-14,18H2,1-4H3,(H2,34,35,40)/t25-,26?,27+/m1/s1
• InChIKey: VIELCKOWYQEPIQ-HXMJJLHYSA-N
• XLogP: 4.87
• 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	4.87
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 1-[(3S,4S)-4-(3,4-difluorophenyl)-5-ethyl-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea (CID 130355245) is 1-[(3S,4S)-4-(3,4-difluorophenyl)-5-ethyl-1-(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-[(3S,4S)-4-(3,4-difluorophenyl)-5-ethyl-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea?

The canonical SMILES for 1-[(3S,4S)-4-(3,4-difluorophenyl)-5-ethyl-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea is CCC1[C@@H](c2ccc(F)c(F)c2)[C@H](NC(=O)Nc2c(C)c(-c3cnn(C)c3)nn2-c2ccccc2)CN1CCOC.

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

The InChIKey is VIELCKOWYQEPIQ-HXMJJLHYSA-N. The full InChI is InChI=1S/C30H35F2N7O2/c1-5-26-27(20-11-12-23(31)24(32)15-20)25(18-38(26)13-14-41-4)34-30(40)35-29-19(2)28(21-16-33-37(3)17-21)36-39(29)22-9-7-6-8-10-22/h6-12,15-17,25-27H,5,13-14,18H2,1-4H3,(H2,34,35,40)/t25-,26?,27+/m1/s1.

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

1-[(3S,4S)-4-(3,4-difluorophenyl)-5-ethyl-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea has a molecular weight of 563.65 g/mol, XLogP of 4.87, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(3S,4S)-4-(3,4-difluorophenyl)-5-ethyl-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea is sourced from PubChem (CID 130355245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).