1-[(3S,4S,5S)-4-(2,6-difluoro-4-methoxyphenyl)-1-(3-methoxy-2-pyridinyl)-5-methyl-2-oxopyrrolidin-3-yl]-3-(6-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl)urea

C30H32F2N4O5 — CID 169075807

IUPAC1-[(3S,4S,5S)-4-(2,6-difluoro-4-methoxyphenyl)-1-(3-methoxy-2-pyridinyl)-5-methyl-2-oxopyrrolidin-3-yl]-3-(6-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl)urea
SMILESCOc1cc(F)c([C@H]2[C@H](NC(=O)NC3CCc4cc(OC)ccc4C3)C(=O)N(c3ncccc3OC)[C@H]2C)c(F)c1
InChIInChI=1S/C30H32F2N4O5/c1-16-25(26-22(31)14-21(40-3)15-23(26)32)27(29(37)36(16)28-24(41-4)6-5-11-33-28)35-30(38)34-19-9-7-18-13-20(39-2)10-8-17(18)12-19/h5-6,8,10-11,13-16,19,25,27H,7,9,12H2,1-4H3,(H2,34,35,38)/t16-,19?,25-,27-/m0/s1
InChIKeyQWLDDYCVJFKUAV-PBKOCXQBSA-N
MW566.61 g/mol
LogP4.13
Rot. Bonds7

About 1-[(3S,4S,5S)-4-(2,6-difluoro-4-methoxyphenyl)-1-(3-methoxy-2-pyridinyl)-5-methyl-2-oxopyrrolidin-3-yl]-3-(6-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl)urea

1-[(3S,4S,5S)-4-(2,6-difluoro-4-methoxyphenyl)-1-(3-methoxy-2-pyridinyl)-5-methyl-2-oxopyrrolidin-3-yl]-3-(6-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl)urea (PubChem CID 169075807) has the molecular formula C30H32F2N4O5 and a molecular weight of 566.61 g/mol. Its IUPAC name is 1-[(3S,4S,5S)-4-(2,6-difluoro-4-methoxyphenyl)-1-(3-methoxy-2-pyridinyl)-5-methyl-2-oxopyrrolidin-3-yl]-3-(6-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl)urea.

Molecular Properties

Compound Name1-[(3S,4S,5S)-4-(2,6-difluoro-4-methoxyphenyl)-1-(3-methoxy-2-pyridinyl)-5-methyl-2-oxopyrrolidin-3-yl]-3-(6-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl)urea
PubChem CID169075807
Molecular FormulaC30H32F2N4O5
Molecular Weight566.61 g/mol
Exact Mass566.23
IUPAC Name1-[(3S,4S,5S)-4-(2,6-difluoro-4-methoxyphenyl)-1-(3-methoxy-2-pyridinyl)-5-methyl-2-oxopyrrolidin-3-yl]-3-(6-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl)urea
SMILESCOc1cc(F)c([C@H]2[C@H](NC(=O)NC3CCc4cc(OC)ccc4C3)C(=O)N(c3ncccc3OC)[C@H]2C)c(F)c1
InChIInChI=1S/C30H32F2N4O5/c1-16-25(26-22(31)14-21(40-3)15-23(26)32)27(29(37)36(16)28-24(41-4)6-5-11-33-28)35-30(38)34-19-9-7-18-13-20(39-2)10-8-17(18)12-19/h5-6,8,10-11,13-16,19,25,27H,7,9,12H2,1-4H3,(H2,34,35,38)/t16-,19?,25-,27-/m0/s1
InChIKeyQWLDDYCVJFKUAV-PBKOCXQBSA-N
XLogP4.13
TPSA102.02 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500566.61
LogP ≤ 54.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[(3S,4S,5S)-4-(2,6-difluoro-4-methoxyphenyl)-1-(3-methoxy-2-pyridinyl)-5-methyl-2-oxopyrrolidin-3-yl]-3-(6-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl)urea?
The IUPAC name of 1-[(3S,4S,5S)-4-(2,6-difluoro-4-methoxyphenyl)-1-(3-methoxy-2-pyridinyl)-5-methyl-2-oxopyrrolidin-3-yl]-3-(6-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl)urea (CID 169075807) is 1-[(3S,4S,5S)-4-(2,6-difluoro-4-methoxyphenyl)-1-(3-methoxy-2-pyridinyl)-5-methyl-2-oxopyrrolidin-3-yl]-3-(6-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl)urea.
What is the SMILES notation for 1-[(3S,4S,5S)-4-(2,6-difluoro-4-methoxyphenyl)-1-(3-methoxy-2-pyridinyl)-5-methyl-2-oxopyrrolidin-3-yl]-3-(6-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl)urea?
The canonical SMILES for 1-[(3S,4S,5S)-4-(2,6-difluoro-4-methoxyphenyl)-1-(3-methoxy-2-pyridinyl)-5-methyl-2-oxopyrrolidin-3-yl]-3-(6-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl)urea is COc1cc(F)c([C@H]2[C@H](NC(=O)NC3CCc4cc(OC)ccc4C3)C(=O)N(c3ncccc3OC)[C@H]2C)c(F)c1.
What is the InChIKey of 1-[(3S,4S,5S)-4-(2,6-difluoro-4-methoxyphenyl)-1-(3-methoxy-2-pyridinyl)-5-methyl-2-oxopyrrolidin-3-yl]-3-(6-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl)urea?
The InChIKey is QWLDDYCVJFKUAV-PBKOCXQBSA-N. The full InChI is InChI=1S/C30H32F2N4O5/c1-16-25(26-22(31)14-21(40-3)15-23(26)32)27(29(37)36(16)28-24(41-4)6-5-11-33-28)35-30(38)34-19-9-7-18-13-20(39-2)10-8-17(18)12-19/h5-6,8,10-11,13-16,19,25,27H,7,9,12H2,1-4H3,(H2,34,35,38)/t16-,19?,25-,27-/m0/s1.
What are the key properties of 1-[(3S,4S,5S)-4-(2,6-difluoro-4-methoxyphenyl)-1-(3-methoxy-2-pyridinyl)-5-methyl-2-oxopyrrolidin-3-yl]-3-(6-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl)urea?
1-[(3S,4S,5S)-4-(2,6-difluoro-4-methoxyphenyl)-1-(3-methoxy-2-pyridinyl)-5-methyl-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 4.13, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S,4S,5S)-4-(2,6-difluoro-4-methoxyphenyl)-1-(3-methoxy-2-pyridinyl)-5-methyl-2-oxopyrrolidin-3-yl]-3-(6-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl)urea is sourced from PubChem (CID 169075807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).