1-[(4S,5S)-4-(2,6-difluoro-4-methoxyphenyl)-1-[1-(2-hydroxyethyl)-2-oxo-3-pyridinyl]-5-methyl-2-oxopyrrolidin-3-yl]-3-[4-(difluoromethyl)cyclohexyl]urea

C27H32F4N4O5 — CID 166976030

About 1-[(4S,5S)-4-(2,6-difluoro-4-methoxyphenyl)-1-[1-(2-hydroxyethyl)-2-oxo-3-pyridinyl]-5-methyl-2-oxopyrrolidin-3-yl]-3-[4-(difluoromethyl)cyclohexyl]urea

1-[(4S,5S)-4-(2,6-difluoro-4-methoxyphenyl)-1-[1-(2-hydroxyethyl)-2-oxo-3-pyridinyl]-5-methyl-2-oxopyrrolidin-3-yl]-3-[4-(difluoromethyl)cyclohexyl]urea (PubChem CID 166976030) has the molecular formula C27H32F4N4O5 and a molecular weight of 568.57 g/mol. Its IUPAC name is 1-[(4S,5S)-4-(2,6-difluoro-4-methoxyphenyl)-1-[1-(2-hydroxyethyl)-2-oxo-3-pyridinyl]-5-methyl-2-oxopyrrolidin-3-yl]-3-[4-(difluoromethyl)cyclohexyl]urea.

Molecular Properties

• Compound Name: 1-[(4S,5S)-4-(2,6-difluoro-4-methoxyphenyl)-1-[1-(2-hydroxyethyl)-2-oxo-3-pyridinyl]-5-methyl-2-oxopyrrolidin-3-yl]-3-[4-(difluoromethyl)cyclohexyl]urea
• PubChem CID: 166976030
• Molecular Formula: C27H32F4N4O5
• Molecular Weight: 568.57 g/mol
• Exact Mass: 568.23
• IUPAC Name: 1-[(4S,5S)-4-(2,6-difluoro-4-methoxyphenyl)-1-[1-(2-hydroxyethyl)-2-oxo-3-pyridinyl]-5-methyl-2-oxopyrrolidin-3-yl]-3-[4-(difluoromethyl)cyclohexyl]urea
• SMILES: COc1cc(F)c([C@H]2C(NC(=O)NC3CCC(C(F)F)CC3)C(=O)N(c3cccn(CCO)c3=O)[C@H]2C)c(F)c1
• InChI: InChI=1S/C27H32F4N4O5/c1-14-21(22-18(28)12-17(40-2)13-19(22)29)23(33-27(39)32-16-7-5-15(6-8-16)24(30)31)26(38)35(14)20-4-3-9-34(10-11-36)25(20)37/h3-4,9,12-16,21,23-24,36H,5-8,10-11H2,1-2H3,(H2,32,33,39)/t14-,15?,16?,21-,23?/m0/s1
• InChIKey: YPFALSRLHNACJB-LVVHJDAPSA-N
• XLogP: 3.14
• TPSA: 112.90 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	568.57
LogP ≤ 5	3.14
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-[(4S,5S)-4-(2,6-difluoro-4-methoxyphenyl)-1-[1-(2-hydroxyethyl)-2-oxo-3-pyridinyl]-5-methyl-2-oxopyrrolidin-3-yl]-3-[4-(difluoromethyl)cyclohexyl]urea?

The IUPAC name of 1-[(4S,5S)-4-(2,6-difluoro-4-methoxyphenyl)-1-[1-(2-hydroxyethyl)-2-oxo-3-pyridinyl]-5-methyl-2-oxopyrrolidin-3-yl]-3-[4-(difluoromethyl)cyclohexyl]urea (CID 166976030) is 1-[(4S,5S)-4-(2,6-difluoro-4-methoxyphenyl)-1-[1-(2-hydroxyethyl)-2-oxo-3-pyridinyl]-5-methyl-2-oxopyrrolidin-3-yl]-3-[4-(difluoromethyl)cyclohexyl]urea.

What is the SMILES notation for 1-[(4S,5S)-4-(2,6-difluoro-4-methoxyphenyl)-1-[1-(2-hydroxyethyl)-2-oxo-3-pyridinyl]-5-methyl-2-oxopyrrolidin-3-yl]-3-[4-(difluoromethyl)cyclohexyl]urea?

The canonical SMILES for 1-[(4S,5S)-4-(2,6-difluoro-4-methoxyphenyl)-1-[1-(2-hydroxyethyl)-2-oxo-3-pyridinyl]-5-methyl-2-oxopyrrolidin-3-yl]-3-[4-(difluoromethyl)cyclohexyl]urea is COc1cc(F)c([C@H]2C(NC(=O)NC3CCC(C(F)F)CC3)C(=O)N(c3cccn(CCO)c3=O)[C@H]2C)c(F)c1.

What is the InChIKey of 1-[(4S,5S)-4-(2,6-difluoro-4-methoxyphenyl)-1-[1-(2-hydroxyethyl)-2-oxo-3-pyridinyl]-5-methyl-2-oxopyrrolidin-3-yl]-3-[4-(difluoromethyl)cyclohexyl]urea?

The InChIKey is YPFALSRLHNACJB-LVVHJDAPSA-N. The full InChI is InChI=1S/C27H32F4N4O5/c1-14-21(22-18(28)12-17(40-2)13-19(22)29)23(33-27(39)32-16-7-5-15(6-8-16)24(30)31)26(38)35(14)20-4-3-9-34(10-11-36)25(20)37/h3-4,9,12-16,21,23-24,36H,5-8,10-11H2,1-2H3,(H2,32,33,39)/t14-,15?,16?,21-,23?/m0/s1.

What are the key properties of 1-[(4S,5S)-4-(2,6-difluoro-4-methoxyphenyl)-1-[1-(2-hydroxyethyl)-2-oxo-3-pyridinyl]-5-methyl-2-oxopyrrolidin-3-yl]-3-[4-(difluoromethyl)cyclohexyl]urea?

1-[(4S,5S)-4-(2,6-difluoro-4-methoxyphenyl)-1-[1-(2-hydroxyethyl)-2-oxo-3-pyridinyl]-5-methyl-2-oxopyrrolidin-3-yl]-3-[4-(difluoromethyl)cyclohexyl]urea has a molecular weight of 568.57 g/mol, XLogP of 3.14, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(4S,5S)-4-(2,6-difluoro-4-methoxyphenyl)-1-[1-(2-hydroxyethyl)-2-oxo-3-pyridinyl]-5-methyl-2-oxopyrrolidin-3-yl]-3-[4-(difluoromethyl)cyclohexyl]urea is sourced from PubChem (CID 166976030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).