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

C27H30Cl2N8O2 — CID 137495184

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

1-[(3S,4R)-4-(2,6-dichloro-4-pyridinyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea (PubChem CID 137495184) has the molecular formula C27H30Cl2N8O2 and a molecular weight of 569.50 g/mol. Its IUPAC name is 1-[(3S,4R)-4-(2,6-dichloro-4-pyridinyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea.

Molecular Properties

• Compound Name: 1-[(3S,4R)-4-(2,6-dichloro-4-pyridinyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea
• PubChem CID: 137495184
• Molecular Formula: C27H30Cl2N8O2
• Molecular Weight: 569.50 g/mol
• Exact Mass: 568.19
• IUPAC Name: 1-[(3S,4R)-4-(2,6-dichloro-4-pyridinyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea
• SMILES: COCCN1C[C@@H](NC(=O)Nc2c(C)c(-c3cnn(C)c3)nn2-c2ccccc2)[C@H](c2cc(Cl)nc(Cl)c2)C1
• InChI: InChI=1S/C27H30Cl2N8O2/c1-17-25(19-13-30-35(2)14-19)34-37(20-7-5-4-6-8-20)26(17)33-27(38)31-22-16-36(9-10-39-3)15-21(22)18-11-23(28)32-24(29)12-18/h4-8,11-14,21-22H,9-10,15-16H2,1-3H3,(H2,31,33,38)/t21-,22+/m0/s1
• InChIKey: LYRPSGOITVZANP-FCHUYYIVSA-N
• XLogP: 4.52
• TPSA: 102.13 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	569.50
LogP ≤ 5	4.52
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-(2,6-dichloro-4-pyridinyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea?

The IUPAC name of 1-[(3S,4R)-4-(2,6-dichloro-4-pyridinyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea (CID 137495184) is 1-[(3S,4R)-4-(2,6-dichloro-4-pyridinyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea.

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

The canonical SMILES for 1-[(3S,4R)-4-(2,6-dichloro-4-pyridinyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea is COCCN1C[C@@H](NC(=O)Nc2c(C)c(-c3cnn(C)c3)nn2-c2ccccc2)[C@H](c2cc(Cl)nc(Cl)c2)C1.

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

The InChIKey is LYRPSGOITVZANP-FCHUYYIVSA-N. The full InChI is InChI=1S/C27H30Cl2N8O2/c1-17-25(19-13-30-35(2)14-19)34-37(20-7-5-4-6-8-20)26(17)33-27(38)31-22-16-36(9-10-39-3)15-21(22)18-11-23(28)32-24(29)12-18/h4-8,11-14,21-22H,9-10,15-16H2,1-3H3,(H2,31,33,38)/t21-,22+/m0/s1.

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

1-[(3S,4R)-4-(2,6-dichloro-4-pyridinyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea has a molecular weight of 569.50 g/mol, XLogP of 4.52, 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-(2,6-dichloro-4-pyridinyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea is sourced from PubChem (CID 137495184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).