1-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-1-(1-ethyl-2-oxo-3-pyridinyl)-2-oxopyrrolidin-3-yl]-3-(6-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl)urea

C30H32F2N4O5 — CID 169075827

About 1-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-1-(1-ethyl-2-oxo-3-pyridinyl)-2-oxopyrrolidin-3-yl]-3-(6-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl)urea

1-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-1-(1-ethyl-2-oxo-3-pyridinyl)-2-oxopyrrolidin-3-yl]-3-(6-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl)urea (PubChem CID 169075827) has the molecular formula C30H32F2N4O5 and a molecular weight of 566.61 g/mol. Its IUPAC name is 1-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-1-(1-ethyl-2-oxo-3-pyridinyl)-2-oxopyrrolidin-3-yl]-3-(6-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl)urea.

Molecular Properties

• Compound Name: 1-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-1-(1-ethyl-2-oxo-3-pyridinyl)-2-oxopyrrolidin-3-yl]-3-(6-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl)urea
• PubChem CID: 169075827
• Molecular Formula: C30H32F2N4O5
• Molecular Weight: 566.61 g/mol
• Exact Mass: 566.23
• IUPAC Name: 1-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-1-(1-ethyl-2-oxo-3-pyridinyl)-2-oxopyrrolidin-3-yl]-3-(6-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl)urea
• SMILES: CCn1cccc(N2C[C@@H](c3c(F)cc(OC)cc3F)[C@H](NC(=O)NC3CCc4cc(OC)ccc4C3)C2=O)c1=O
• InChI: InChI=1S/C30H32F2N4O5/c1-4-35-11-5-6-25(28(35)37)36-16-22(26-23(31)14-21(41-3)15-24(26)32)27(29(36)38)34-30(39)33-19-9-7-18-13-20(40-2)10-8-17(18)12-19/h5-6,8,10-11,13-15,19,22,27H,4,7,9,12,16H2,1-3H3,(H2,33,34,39)/t19?,22-,27-/m0/s1
• InChIKey: KIBACWNHDLYRGC-VSXIJQIBSA-N
• XLogP: 3.52
• TPSA: 101.90 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	566.61
LogP ≤ 5	3.52
H-Bond Donors ≤ 5	2
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-ethyl-2-oxo-3-pyridinyl)-2-oxopyrrolidin-3-yl]-3-(6-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl)urea?

The IUPAC name of 1-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-1-(1-ethyl-2-oxo-3-pyridinyl)-2-oxopyrrolidin-3-yl]-3-(6-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl)urea (CID 169075827) is 1-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-1-(1-ethyl-2-oxo-3-pyridinyl)-2-oxopyrrolidin-3-yl]-3-(6-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl)urea.

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

The canonical SMILES for 1-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-1-(1-ethyl-2-oxo-3-pyridinyl)-2-oxopyrrolidin-3-yl]-3-(6-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl)urea is CCn1cccc(N2C[C@@H](c3c(F)cc(OC)cc3F)[C@H](NC(=O)NC3CCc4cc(OC)ccc4C3)C2=O)c1=O.

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

The InChIKey is KIBACWNHDLYRGC-VSXIJQIBSA-N. The full InChI is InChI=1S/C30H32F2N4O5/c1-4-35-11-5-6-25(28(35)37)36-16-22(26-23(31)14-21(41-3)15-24(26)32)27(29(36)38)34-30(39)33-19-9-7-18-13-20(40-2)10-8-17(18)12-19/h5-6,8,10-11,13-15,19,22,27H,4,7,9,12,16H2,1-3H3,(H2,33,34,39)/t19?,22-,27-/m0/s1.

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

1-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-1-(1-ethyl-2-oxo-3-pyridinyl)-2-oxopyrrolidin-3-yl]-3-(6-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl)urea has a molecular weight of 566.61 g/mol, XLogP of 3.52, 7 rotatable bonds, 2 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-ethyl-2-oxo-3-pyridinyl)-2-oxopyrrolidin-3-yl]-3-(6-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl)urea is sourced from PubChem (CID 169075827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).