1-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-1-[1-(2-hydroxyethyl)-2-oxo-3-pyridinyl]-2-oxopyrrolidin-3-yl]-3-[4-(difluoromethyl)cyclohexyl]urea

C26H30F4N4O5 — CID 169075810

About 1-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-1-[1-(2-hydroxyethyl)-2-oxo-3-pyridinyl]-2-oxopyrrolidin-3-yl]-3-[4-(difluoromethyl)cyclohexyl]urea

1-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-1-[1-(2-hydroxyethyl)-2-oxo-3-pyridinyl]-2-oxopyrrolidin-3-yl]-3-[4-(difluoromethyl)cyclohexyl]urea (PubChem CID 169075810) has the molecular formula C26H30F4N4O5 and a molecular weight of 554.54 g/mol. Its IUPAC name is 1-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-1-[1-(2-hydroxyethyl)-2-oxo-3-pyridinyl]-2-oxopyrrolidin-3-yl]-3-[4-(difluoromethyl)cyclohexyl]urea.

Molecular Properties

• Compound Name: 1-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-1-[1-(2-hydroxyethyl)-2-oxo-3-pyridinyl]-2-oxopyrrolidin-3-yl]-3-[4-(difluoromethyl)cyclohexyl]urea
• PubChem CID: 169075810
• Molecular Formula: C26H30F4N4O5
• Molecular Weight: 554.54 g/mol
• Exact Mass: 554.22
• IUPAC Name: 1-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-1-[1-(2-hydroxyethyl)-2-oxo-3-pyridinyl]-2-oxopyrrolidin-3-yl]-3-[4-(difluoromethyl)cyclohexyl]urea
• SMILES: COc1cc(F)c([C@@H]2CN(c3cccn(CCO)c3=O)C(=O)[C@H]2NC(=O)NC2CCC(C(F)F)CC2)c(F)c1
• InChI: InChI=1S/C26H30F4N4O5/c1-39-16-11-18(27)21(19(28)12-16)17-13-34(20-3-2-8-33(9-10-35)24(20)36)25(37)22(17)32-26(38)31-15-6-4-14(5-7-15)23(29)30/h2-3,8,11-12,14-15,17,22-23,35H,4-7,9-10,13H2,1H3,(H2,31,32,38)/t14?,15?,17-,22-/m0/s1
• InChIKey: XSGBVDDLVROSQE-HBSOTNRHSA-N
• XLogP: 2.75
• TPSA: 112.90 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	554.54
LogP ≤ 5	2.75
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-1-[1-(2-hydroxyethyl)-2-oxo-3-pyridinyl]-2-oxopyrrolidin-3-yl]-3-[4-(difluoromethyl)cyclohexyl]urea?

The IUPAC name of 1-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-1-[1-(2-hydroxyethyl)-2-oxo-3-pyridinyl]-2-oxopyrrolidin-3-yl]-3-[4-(difluoromethyl)cyclohexyl]urea (CID 169075810) is 1-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-1-[1-(2-hydroxyethyl)-2-oxo-3-pyridinyl]-2-oxopyrrolidin-3-yl]-3-[4-(difluoromethyl)cyclohexyl]urea.

What is the SMILES notation for 1-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-1-[1-(2-hydroxyethyl)-2-oxo-3-pyridinyl]-2-oxopyrrolidin-3-yl]-3-[4-(difluoromethyl)cyclohexyl]urea?

The canonical SMILES for 1-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-1-[1-(2-hydroxyethyl)-2-oxo-3-pyridinyl]-2-oxopyrrolidin-3-yl]-3-[4-(difluoromethyl)cyclohexyl]urea is COc1cc(F)c([C@@H]2CN(c3cccn(CCO)c3=O)C(=O)[C@H]2NC(=O)NC2CCC(C(F)F)CC2)c(F)c1.

What is the InChIKey of 1-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-1-[1-(2-hydroxyethyl)-2-oxo-3-pyridinyl]-2-oxopyrrolidin-3-yl]-3-[4-(difluoromethyl)cyclohexyl]urea?

The InChIKey is XSGBVDDLVROSQE-HBSOTNRHSA-N. The full InChI is InChI=1S/C26H30F4N4O5/c1-39-16-11-18(27)21(19(28)12-16)17-13-34(20-3-2-8-33(9-10-35)24(20)36)25(37)22(17)32-26(38)31-15-6-4-14(5-7-15)23(29)30/h2-3,8,11-12,14-15,17,22-23,35H,4-7,9-10,13H2,1H3,(H2,31,32,38)/t14?,15?,17-,22-/m0/s1.

What are the key properties of 1-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-1-[1-(2-hydroxyethyl)-2-oxo-3-pyridinyl]-2-oxopyrrolidin-3-yl]-3-[4-(difluoromethyl)cyclohexyl]urea?

1-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-1-[1-(2-hydroxyethyl)-2-oxo-3-pyridinyl]-2-oxopyrrolidin-3-yl]-3-[4-(difluoromethyl)cyclohexyl]urea has a molecular weight of 554.54 g/mol, XLogP of 2.75, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-1-[1-(2-hydroxyethyl)-2-oxo-3-pyridinyl]-2-oxopyrrolidin-3-yl]-3-[4-(difluoromethyl)cyclohexyl]urea is sourced from PubChem (CID 169075810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).