1-[(3S,4R)-4-(4-fluorophenyl)-3-(2-methoxyethyl)pyrrolidin-3-yl]-3-[1-(2-fluorophenyl)-4-methyl-3-(1-methylpyrazol-4-yl)pyrazol-5-yl]urea

C28H31F2N7O2 — CID 130275988

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

1-[(3S,4R)-4-(4-fluorophenyl)-3-(2-methoxyethyl)pyrrolidin-3-yl]-3-[1-(2-fluorophenyl)-4-methyl-3-(1-methylpyrazol-4-yl)pyrazol-5-yl]urea (PubChem CID 130275988) has the molecular formula C28H31F2N7O2 and a molecular weight of 535.60 g/mol. Its IUPAC name is 1-[(3S,4R)-4-(4-fluorophenyl)-3-(2-methoxyethyl)pyrrolidin-3-yl]-3-[1-(2-fluorophenyl)-4-methyl-3-(1-methylpyrazol-4-yl)pyrazol-5-yl]urea.

Molecular Properties

• Compound Name: 1-[(3S,4R)-4-(4-fluorophenyl)-3-(2-methoxyethyl)pyrrolidin-3-yl]-3-[1-(2-fluorophenyl)-4-methyl-3-(1-methylpyrazol-4-yl)pyrazol-5-yl]urea
• PubChem CID: 130275988
• Molecular Formula: C28H31F2N7O2
• Molecular Weight: 535.60 g/mol
• Exact Mass: 535.25
• IUPAC Name: 1-[(3S,4R)-4-(4-fluorophenyl)-3-(2-methoxyethyl)pyrrolidin-3-yl]-3-[1-(2-fluorophenyl)-4-methyl-3-(1-methylpyrazol-4-yl)pyrazol-5-yl]urea
• SMILES: COCC[C@@]1(NC(=O)Nc2c(C)c(-c3cnn(C)c3)nn2-c2ccccc2F)CNC[C@H]1c1ccc(F)cc1
• InChI: InChI=1S/C28H31F2N7O2/c1-18-25(20-14-32-36(2)16-20)35-37(24-7-5-4-6-23(24)30)26(18)33-27(38)34-28(12-13-39-3)17-31-15-22(28)19-8-10-21(29)11-9-19/h4-11,14,16,22,31H,12-13,15,17H2,1-3H3,(H2,33,34,38)/t22-,28+/m0/s1
• InChIKey: UBADRQHSAOMQKU-RBISFHTESA-N
• XLogP: 4.14
• TPSA: 98.03 Ų
• H-Bond Donors: 3
• 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	4.14
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 1-[(3S,4R)-4-(4-fluorophenyl)-3-(2-methoxyethyl)pyrrolidin-3-yl]-3-[1-(2-fluorophenyl)-4-methyl-3-(1-methylpyrazol-4-yl)pyrazol-5-yl]urea (CID 130275988) is 1-[(3S,4R)-4-(4-fluorophenyl)-3-(2-methoxyethyl)pyrrolidin-3-yl]-3-[1-(2-fluorophenyl)-4-methyl-3-(1-methylpyrazol-4-yl)pyrazol-5-yl]urea.

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

The canonical SMILES for 1-[(3S,4R)-4-(4-fluorophenyl)-3-(2-methoxyethyl)pyrrolidin-3-yl]-3-[1-(2-fluorophenyl)-4-methyl-3-(1-methylpyrazol-4-yl)pyrazol-5-yl]urea is COCC[C@@]1(NC(=O)Nc2c(C)c(-c3cnn(C)c3)nn2-c2ccccc2F)CNC[C@H]1c1ccc(F)cc1.

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

The InChIKey is UBADRQHSAOMQKU-RBISFHTESA-N. The full InChI is InChI=1S/C28H31F2N7O2/c1-18-25(20-14-32-36(2)16-20)35-37(24-7-5-4-6-23(24)30)26(18)33-27(38)34-28(12-13-39-3)17-31-15-22(28)19-8-10-21(29)11-9-19/h4-11,14,16,22,31H,12-13,15,17H2,1-3H3,(H2,33,34,38)/t22-,28+/m0/s1.

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

1-[(3S,4R)-4-(4-fluorophenyl)-3-(2-methoxyethyl)pyrrolidin-3-yl]-3-[1-(2-fluorophenyl)-4-methyl-3-(1-methylpyrazol-4-yl)pyrazol-5-yl]urea has a molecular weight of 535.60 g/mol, XLogP of 4.14, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(3S,4R)-4-(4-fluorophenyl)-3-(2-methoxyethyl)pyrrolidin-3-yl]-3-[1-(2-fluorophenyl)-4-methyl-3-(1-methylpyrazol-4-yl)pyrazol-5-yl]urea is sourced from PubChem (CID 130275988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).