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

C27H29F3N8O2 — CID 71041284

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

1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[1-(5-fluoro-3-pyridinyl)-4-methyl-3-(1-methylpyrazol-4-yl)pyrazol-5-yl]urea (PubChem CID 71041284) has the molecular formula C27H29F3N8O2 and a molecular weight of 554.58 g/mol. Its IUPAC name is 1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[1-(5-fluoro-3-pyridinyl)-4-methyl-3-(1-methylpyrazol-4-yl)pyrazol-5-yl]urea.

Molecular Properties

• Compound Name: 1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[1-(5-fluoro-3-pyridinyl)-4-methyl-3-(1-methylpyrazol-4-yl)pyrazol-5-yl]urea
• PubChem CID: 71041284
• Molecular Formula: C27H29F3N8O2
• Molecular Weight: 554.58 g/mol
• Exact Mass: 554.24
• IUPAC Name: 1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[1-(5-fluoro-3-pyridinyl)-4-methyl-3-(1-methylpyrazol-4-yl)pyrazol-5-yl]urea
• SMILES: COCCN1C[C@@H](NC(=O)Nc2c(C)c(-c3cnn(C)c3)nn2-c2cncc(F)c2)[C@H](c2ccc(F)c(F)c2)C1
• InChI: InChI=1S/C27H29F3N8O2/c1-16-25(18-10-32-36(2)13-18)35-38(20-9-19(28)11-31-12-20)26(16)34-27(39)33-24-15-37(6-7-40-3)14-21(24)17-4-5-22(29)23(30)8-17/h4-5,8-13,21,24H,6-7,14-15H2,1-3H3,(H2,33,34,39)/t21-,24+/m0/s1
• InChIKey: UNGZVJKZTCHIBB-XUZZJYLKSA-N
• XLogP: 3.63
• TPSA: 102.13 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	554.58
LogP ≤ 5	3.63
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[1-(5-fluoro-3-pyridinyl)-4-methyl-3-(1-methylpyrazol-4-yl)pyrazol-5-yl]urea (CID 71041284) is 1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[1-(5-fluoro-3-pyridinyl)-4-methyl-3-(1-methylpyrazol-4-yl)pyrazol-5-yl]urea.

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

The canonical SMILES for 1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[1-(5-fluoro-3-pyridinyl)-4-methyl-3-(1-methylpyrazol-4-yl)pyrazol-5-yl]urea is COCCN1C[C@@H](NC(=O)Nc2c(C)c(-c3cnn(C)c3)nn2-c2cncc(F)c2)[C@H](c2ccc(F)c(F)c2)C1.

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

The InChIKey is UNGZVJKZTCHIBB-XUZZJYLKSA-N. The full InChI is InChI=1S/C27H29F3N8O2/c1-16-25(18-10-32-36(2)13-18)35-38(20-9-19(28)11-31-12-20)26(16)34-27(39)33-24-15-37(6-7-40-3)14-21(24)17-4-5-22(29)23(30)8-17/h4-5,8-13,21,24H,6-7,14-15H2,1-3H3,(H2,33,34,39)/t21-,24+/m0/s1.

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

1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[1-(5-fluoro-3-pyridinyl)-4-methyl-3-(1-methylpyrazol-4-yl)pyrazol-5-yl]urea has a molecular weight of 554.58 g/mol, XLogP of 3.63, 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-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[1-(5-fluoro-3-pyridinyl)-4-methyl-3-(1-methylpyrazol-4-yl)pyrazol-5-yl]urea is sourced from PubChem (CID 71041284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).