1-[(3S,4R)-4-(5,6-difluoro-3-pyridinyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[4-methyl-3-(2-methylpyrimidin-5-yl)-1-phenylpyrazol-5-yl]urea

C28H30F2N8O2 — CID 137495177

About 1-[(3S,4R)-4-(5,6-difluoro-3-pyridinyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[4-methyl-3-(2-methylpyrimidin-5-yl)-1-phenylpyrazol-5-yl]urea

1-[(3S,4R)-4-(5,6-difluoro-3-pyridinyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[4-methyl-3-(2-methylpyrimidin-5-yl)-1-phenylpyrazol-5-yl]urea (PubChem CID 137495177) has the molecular formula C28H30F2N8O2 and a molecular weight of 548.60 g/mol. Its IUPAC name is 1-[(3S,4R)-4-(5,6-difluoro-3-pyridinyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[4-methyl-3-(2-methylpyrimidin-5-yl)-1-phenylpyrazol-5-yl]urea.

Molecular Properties

• Compound Name: 1-[(3S,4R)-4-(5,6-difluoro-3-pyridinyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[4-methyl-3-(2-methylpyrimidin-5-yl)-1-phenylpyrazol-5-yl]urea
• PubChem CID: 137495177
• Molecular Formula: C28H30F2N8O2
• Molecular Weight: 548.60 g/mol
• Exact Mass: 548.25
• IUPAC Name: 1-[(3S,4R)-4-(5,6-difluoro-3-pyridinyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[4-methyl-3-(2-methylpyrimidin-5-yl)-1-phenylpyrazol-5-yl]urea
• SMILES: COCCN1C[C@@H](NC(=O)Nc2c(C)c(-c3cnc(C)nc3)nn2-c2ccccc2)[C@H](c2cnc(F)c(F)c2)C1
• InChI: InChI=1S/C28H30F2N8O2/c1-17-25(20-13-31-18(2)32-14-20)36-38(21-7-5-4-6-8-21)27(17)35-28(39)34-24-16-37(9-10-40-3)15-22(24)19-11-23(29)26(30)33-12-19/h4-8,11-14,22,24H,9-10,15-16H2,1-3H3,(H2,34,35,39)/t22-,24+/m0/s1
• InChIKey: HIPMNLXZAZVHEX-LADGPHEKSA-N
• XLogP: 3.86
• TPSA: 110.09 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	548.60
LogP ≤ 5	3.86
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[(3S,4R)-4-(5,6-difluoro-3-pyridinyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[4-methyl-3-(2-methylpyrimidin-5-yl)-1-phenylpyrazol-5-yl]urea?

The IUPAC name of 1-[(3S,4R)-4-(5,6-difluoro-3-pyridinyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[4-methyl-3-(2-methylpyrimidin-5-yl)-1-phenylpyrazol-5-yl]urea (CID 137495177) is 1-[(3S,4R)-4-(5,6-difluoro-3-pyridinyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[4-methyl-3-(2-methylpyrimidin-5-yl)-1-phenylpyrazol-5-yl]urea.

What is the SMILES notation for 1-[(3S,4R)-4-(5,6-difluoro-3-pyridinyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[4-methyl-3-(2-methylpyrimidin-5-yl)-1-phenylpyrazol-5-yl]urea?

The canonical SMILES for 1-[(3S,4R)-4-(5,6-difluoro-3-pyridinyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[4-methyl-3-(2-methylpyrimidin-5-yl)-1-phenylpyrazol-5-yl]urea is COCCN1C[C@@H](NC(=O)Nc2c(C)c(-c3cnc(C)nc3)nn2-c2ccccc2)[C@H](c2cnc(F)c(F)c2)C1.

What is the InChIKey of 1-[(3S,4R)-4-(5,6-difluoro-3-pyridinyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[4-methyl-3-(2-methylpyrimidin-5-yl)-1-phenylpyrazol-5-yl]urea?

The InChIKey is HIPMNLXZAZVHEX-LADGPHEKSA-N. The full InChI is InChI=1S/C28H30F2N8O2/c1-17-25(20-13-31-18(2)32-14-20)36-38(21-7-5-4-6-8-21)27(17)35-28(39)34-24-16-37(9-10-40-3)15-22(24)19-11-23(29)26(30)33-12-19/h4-8,11-14,22,24H,9-10,15-16H2,1-3H3,(H2,34,35,39)/t22-,24+/m0/s1.

What are the key properties of 1-[(3S,4R)-4-(5,6-difluoro-3-pyridinyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[4-methyl-3-(2-methylpyrimidin-5-yl)-1-phenylpyrazol-5-yl]urea?

1-[(3S,4R)-4-(5,6-difluoro-3-pyridinyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[4-methyl-3-(2-methylpyrimidin-5-yl)-1-phenylpyrazol-5-yl]urea has a molecular weight of 548.60 g/mol, XLogP of 3.86, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(3S,4R)-4-(5,6-difluoro-3-pyridinyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[4-methyl-3-(2-methylpyrimidin-5-yl)-1-phenylpyrazol-5-yl]urea is sourced from PubChem (CID 137495177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).