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

C28H30ClF2N7O2 — CID 71041275

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

1-[1-(3-chloro-2-fluorophenyl)-4-methyl-3-(1-methylpyrazol-4-yl)pyrazol-5-yl]-3-[(3S,4R)-4-(4-fluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]urea (PubChem CID 71041275) has the molecular formula C28H30ClF2N7O2 and a molecular weight of 570.04 g/mol. Its IUPAC name is 1-[1-(3-chloro-2-fluorophenyl)-4-methyl-3-(1-methylpyrazol-4-yl)pyrazol-5-yl]-3-[(3S,4R)-4-(4-fluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]urea.

Molecular Properties

• Compound Name: 1-[1-(3-chloro-2-fluorophenyl)-4-methyl-3-(1-methylpyrazol-4-yl)pyrazol-5-yl]-3-[(3S,4R)-4-(4-fluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]urea
• PubChem CID: 71041275
• Molecular Formula: C28H30ClF2N7O2
• Molecular Weight: 570.04 g/mol
• Exact Mass: 569.21
• IUPAC Name: 1-[1-(3-chloro-2-fluorophenyl)-4-methyl-3-(1-methylpyrazol-4-yl)pyrazol-5-yl]-3-[(3S,4R)-4-(4-fluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]urea
• SMILES: COCCN1C[C@@H](NC(=O)Nc2c(C)c(-c3cnn(C)c3)nn2-c2cccc(Cl)c2F)[C@H](c2ccc(F)cc2)C1
• InChI: InChI=1S/C28H30ClF2N7O2/c1-17-26(19-13-32-36(2)14-19)35-38(24-6-4-5-22(29)25(24)31)27(17)34-28(39)33-23-16-37(11-12-40-3)15-21(23)18-7-9-20(30)10-8-18/h4-10,13-14,21,23H,11-12,15-16H2,1-3H3,(H2,33,34,39)/t21-,23+/m0/s1
• InChIKey: LZQLGUDSPHPHBA-JTHBVZDNSA-N
• XLogP: 4.75
• TPSA: 89.24 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	570.04
LogP ≤ 5	4.75
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 1-[1-(3-chloro-2-fluorophenyl)-4-methyl-3-(1-methylpyrazol-4-yl)pyrazol-5-yl]-3-[(3S,4R)-4-(4-fluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]urea (CID 71041275) is 1-[1-(3-chloro-2-fluorophenyl)-4-methyl-3-(1-methylpyrazol-4-yl)pyrazol-5-yl]-3-[(3S,4R)-4-(4-fluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]urea.

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

The canonical SMILES for 1-[1-(3-chloro-2-fluorophenyl)-4-methyl-3-(1-methylpyrazol-4-yl)pyrazol-5-yl]-3-[(3S,4R)-4-(4-fluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]urea is COCCN1C[C@@H](NC(=O)Nc2c(C)c(-c3cnn(C)c3)nn2-c2cccc(Cl)c2F)[C@H](c2ccc(F)cc2)C1.

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

The InChIKey is LZQLGUDSPHPHBA-JTHBVZDNSA-N. The full InChI is InChI=1S/C28H30ClF2N7O2/c1-17-26(19-13-32-36(2)14-19)35-38(24-6-4-5-22(29)25(24)31)27(17)34-28(39)33-23-16-37(11-12-40-3)15-21(23)18-7-9-20(30)10-8-18/h4-10,13-14,21,23H,11-12,15-16H2,1-3H3,(H2,33,34,39)/t21-,23+/m0/s1.

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

1-[1-(3-chloro-2-fluorophenyl)-4-methyl-3-(1-methylpyrazol-4-yl)pyrazol-5-yl]-3-[(3S,4R)-4-(4-fluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]urea has a molecular weight of 570.04 g/mol, XLogP of 4.75, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[1-(3-chloro-2-fluorophenyl)-4-methyl-3-(1-methylpyrazol-4-yl)pyrazol-5-yl]-3-[(3S,4R)-4-(4-fluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]urea is sourced from PubChem (CID 71041275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).