1-[3-(5-cyano-3-pyridinyl)-4-methyl-1-phenylpyrazol-5-yl]-3-[4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]urea

C30H29F2N7O2 — CID 123770045

About 1-[3-(5-cyano-3-pyridinyl)-4-methyl-1-phenylpyrazol-5-yl]-3-[4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]urea

1-[3-(5-cyano-3-pyridinyl)-4-methyl-1-phenylpyrazol-5-yl]-3-[4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]urea (PubChem CID 123770045) has the molecular formula C30H29F2N7O2 and a molecular weight of 557.61 g/mol. Its IUPAC name is 1-[3-(5-cyano-3-pyridinyl)-4-methyl-1-phenylpyrazol-5-yl]-3-[4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]urea.

Molecular Properties

• Compound Name: 1-[3-(5-cyano-3-pyridinyl)-4-methyl-1-phenylpyrazol-5-yl]-3-[4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]urea
• PubChem CID: 123770045
• Molecular Formula: C30H29F2N7O2
• Molecular Weight: 557.61 g/mol
• Exact Mass: 557.24
• IUPAC Name: 1-[3-(5-cyano-3-pyridinyl)-4-methyl-1-phenylpyrazol-5-yl]-3-[4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]urea
• SMILES: COCCN1CC(NC(=O)Nc2c(C)c(-c3cncc(C#N)c3)nn2-c2ccccc2)C(c2ccc(F)c(F)c2)C1
• InChI: InChI=1S/C30H29F2N7O2/c1-19-28(22-12-20(14-33)15-34-16-22)37-39(23-6-4-3-5-7-23)29(19)36-30(40)35-27-18-38(10-11-41-2)17-24(27)21-8-9-25(31)26(32)13-21/h3-9,12-13,15-16,24,27H,10-11,17-18H2,1-2H3,(H2,35,36,40)
• InChIKey: CILRFSDUTLBRRZ-UHFFFAOYSA-N
• XLogP: 4.63
• TPSA: 108.10 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	557.61
LogP ≤ 5	4.63
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 1-[3-(5-cyano-3-pyridinyl)-4-methyl-1-phenylpyrazol-5-yl]-3-[4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]urea (CID 123770045) is 1-[3-(5-cyano-3-pyridinyl)-4-methyl-1-phenylpyrazol-5-yl]-3-[4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]urea.

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

The canonical SMILES for 1-[3-(5-cyano-3-pyridinyl)-4-methyl-1-phenylpyrazol-5-yl]-3-[4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]urea is COCCN1CC(NC(=O)Nc2c(C)c(-c3cncc(C#N)c3)nn2-c2ccccc2)C(c2ccc(F)c(F)c2)C1.

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

The InChIKey is CILRFSDUTLBRRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29F2N7O2/c1-19-28(22-12-20(14-33)15-34-16-22)37-39(23-6-4-3-5-7-23)29(19)36-30(40)35-27-18-38(10-11-41-2)17-24(27)21-8-9-25(31)26(32)13-21/h3-9,12-13,15-16,24,27H,10-11,17-18H2,1-2H3,(H2,35,36,40).

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

1-[3-(5-cyano-3-pyridinyl)-4-methyl-1-phenylpyrazol-5-yl]-3-[4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]urea has a molecular weight of 557.61 g/mol, XLogP of 4.63, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-(5-cyano-3-pyridinyl)-4-methyl-1-phenylpyrazol-5-yl]-3-[4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]urea is sourced from PubChem (CID 123770045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).