1-(3-cyclohexa-1,5-dien-1-yl-5-methyl-1-pyrazin-2-ylpyrazol-4-yl)-3-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]urea

C28H31F2N7O2 — CID 71041153

About 1-(3-cyclohexa-1,5-dien-1-yl-5-methyl-1-pyrazin-2-ylpyrazol-4-yl)-3-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]urea

1-(3-cyclohexa-1,5-dien-1-yl-5-methyl-1-pyrazin-2-ylpyrazol-4-yl)-3-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]urea (PubChem CID 71041153) has the molecular formula C28H31F2N7O2 and a molecular weight of 535.60 g/mol. Its IUPAC name is 1-(3-cyclohexa-1,5-dien-1-yl-5-methyl-1-pyrazin-2-ylpyrazol-4-yl)-3-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]urea.

Molecular Properties

• Compound Name: 1-(3-cyclohexa-1,5-dien-1-yl-5-methyl-1-pyrazin-2-ylpyrazol-4-yl)-3-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]urea
• PubChem CID: 71041153
• Molecular Formula: C28H31F2N7O2
• Molecular Weight: 535.60 g/mol
• Exact Mass: 535.25
• IUPAC Name: 1-(3-cyclohexa-1,5-dien-1-yl-5-methyl-1-pyrazin-2-ylpyrazol-4-yl)-3-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]urea
• SMILES: COCCN1C[C@@H](NC(=O)Nc2c(C3=CCCC=C3)nn(-c3cnccn3)c2C)[C@H](c2ccc(F)c(F)c2)C1
• InChI: InChI=1S/C28H31F2N7O2/c1-18-26(27(19-6-4-3-5-7-19)35-37(18)25-15-31-10-11-32-25)34-28(38)33-24-17-36(12-13-39-2)16-21(24)20-8-9-22(29)23(30)14-20/h4,6-11,14-15,21,24H,3,5,12-13,16-17H2,1-2H3,(H2,33,34,38)/t21-,24+/m0/s1
• InChIKey: ZIUFGATYSPHWSW-XUZZJYLKSA-N
• XLogP: 4.22
• TPSA: 97.20 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	535.60
LogP ≤ 5	4.22
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-(3-cyclohexa-1,5-dien-1-yl-5-methyl-1-pyrazin-2-ylpyrazol-4-yl)-3-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]urea?

The IUPAC name of 1-(3-cyclohexa-1,5-dien-1-yl-5-methyl-1-pyrazin-2-ylpyrazol-4-yl)-3-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]urea (CID 71041153) is 1-(3-cyclohexa-1,5-dien-1-yl-5-methyl-1-pyrazin-2-ylpyrazol-4-yl)-3-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]urea.

What is the SMILES notation for 1-(3-cyclohexa-1,5-dien-1-yl-5-methyl-1-pyrazin-2-ylpyrazol-4-yl)-3-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]urea?

The canonical SMILES for 1-(3-cyclohexa-1,5-dien-1-yl-5-methyl-1-pyrazin-2-ylpyrazol-4-yl)-3-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]urea is COCCN1C[C@@H](NC(=O)Nc2c(C3=CCCC=C3)nn(-c3cnccn3)c2C)[C@H](c2ccc(F)c(F)c2)C1.

What is the InChIKey of 1-(3-cyclohexa-1,5-dien-1-yl-5-methyl-1-pyrazin-2-ylpyrazol-4-yl)-3-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]urea?

The InChIKey is ZIUFGATYSPHWSW-XUZZJYLKSA-N. The full InChI is InChI=1S/C28H31F2N7O2/c1-18-26(27(19-6-4-3-5-7-19)35-37(18)25-15-31-10-11-32-25)34-28(38)33-24-17-36(12-13-39-2)16-21(24)20-8-9-22(29)23(30)14-20/h4,6-11,14-15,21,24H,3,5,12-13,16-17H2,1-2H3,(H2,33,34,38)/t21-,24+/m0/s1.

What are the key properties of 1-(3-cyclohexa-1,5-dien-1-yl-5-methyl-1-pyrazin-2-ylpyrazol-4-yl)-3-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]urea?

1-(3-cyclohexa-1,5-dien-1-yl-5-methyl-1-pyrazin-2-ylpyrazol-4-yl)-3-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]urea has a molecular weight of 535.60 g/mol, XLogP of 4.22, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(3-cyclohexa-1,5-dien-1-yl-5-methyl-1-pyrazin-2-ylpyrazol-4-yl)-3-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]urea is sourced from PubChem (CID 71041153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).