1-[[2-fluoro-5-[6-(2-methylsulfonylpropan-2-yl)quinolin-8-yl]phenyl]methyl]-1-(4-methylsulfonylphenyl)-3-propan-2-ylurea

C31H34FN3O5S2 — CID 10196916

IUPAC1-[[2-fluoro-5-[6-(2-methylsulfonylpropan-2-yl)quinolin-8-yl]phenyl]methyl]-1-(4-methylsulfonylphenyl)-3-propan-2-ylurea
SMILESCC(C)NC(=O)N(Cc1cc(-c2cc(C(C)(C)S(C)(=O)=O)cc3cccnc23)ccc1F)c1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C31H34FN3O5S2/c1-20(2)34-30(36)35(25-10-12-26(13-11-25)41(5,37)38)19-23-16-21(9-14-28(23)32)27-18-24(31(3,4)42(6,39)40)17-22-8-7-15-33-29(22)27/h7-18,20H,19H2,1-6H3,(H,34,36)
InChIKeyXPEZNWWCRUWHBE-UHFFFAOYSA-N
MW611.76 g/mol
LogP5.85
Rot. Bonds8

About 1-[[2-fluoro-5-[6-(2-methylsulfonylpropan-2-yl)quinolin-8-yl]phenyl]methyl]-1-(4-methylsulfonylphenyl)-3-propan-2-ylurea

1-[[2-fluoro-5-[6-(2-methylsulfonylpropan-2-yl)quinolin-8-yl]phenyl]methyl]-1-(4-methylsulfonylphenyl)-3-propan-2-ylurea (PubChem CID 10196916) has the molecular formula C31H34FN3O5S2 and a molecular weight of 611.76 g/mol. Its IUPAC name is 1-[[2-fluoro-5-[6-(2-methylsulfonylpropan-2-yl)quinolin-8-yl]phenyl]methyl]-1-(4-methylsulfonylphenyl)-3-propan-2-ylurea.

Molecular Properties

Compound Name1-[[2-fluoro-5-[6-(2-methylsulfonylpropan-2-yl)quinolin-8-yl]phenyl]methyl]-1-(4-methylsulfonylphenyl)-3-propan-2-ylurea
PubChem CID10196916
Molecular FormulaC31H34FN3O5S2
Molecular Weight611.76 g/mol
Exact Mass611.19
IUPAC Name1-[[2-fluoro-5-[6-(2-methylsulfonylpropan-2-yl)quinolin-8-yl]phenyl]methyl]-1-(4-methylsulfonylphenyl)-3-propan-2-ylurea
SMILESCC(C)NC(=O)N(Cc1cc(-c2cc(C(C)(C)S(C)(=O)=O)cc3cccnc23)ccc1F)c1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C31H34FN3O5S2/c1-20(2)34-30(36)35(25-10-12-26(13-11-25)41(5,37)38)19-23-16-21(9-14-28(23)32)27-18-24(31(3,4)42(6,39)40)17-22-8-7-15-33-29(22)27/h7-18,20H,19H2,1-6H3,(H,34,36)
InChIKeyXPEZNWWCRUWHBE-UHFFFAOYSA-N
XLogP5.85
TPSA113.51 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500611.76
LogP ≤ 55.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[[2-fluoro-5-[6-(2-methylsulfonylpropan-2-yl)quinolin-8-yl]phenyl]methyl]-1-(4-methylsulfonylphenyl)-3-propan-2-ylurea?
The IUPAC name of 1-[[2-fluoro-5-[6-(2-methylsulfonylpropan-2-yl)quinolin-8-yl]phenyl]methyl]-1-(4-methylsulfonylphenyl)-3-propan-2-ylurea (CID 10196916) is 1-[[2-fluoro-5-[6-(2-methylsulfonylpropan-2-yl)quinolin-8-yl]phenyl]methyl]-1-(4-methylsulfonylphenyl)-3-propan-2-ylurea.
What is the SMILES notation for 1-[[2-fluoro-5-[6-(2-methylsulfonylpropan-2-yl)quinolin-8-yl]phenyl]methyl]-1-(4-methylsulfonylphenyl)-3-propan-2-ylurea?
The canonical SMILES for 1-[[2-fluoro-5-[6-(2-methylsulfonylpropan-2-yl)quinolin-8-yl]phenyl]methyl]-1-(4-methylsulfonylphenyl)-3-propan-2-ylurea is CC(C)NC(=O)N(Cc1cc(-c2cc(C(C)(C)S(C)(=O)=O)cc3cccnc23)ccc1F)c1ccc(S(C)(=O)=O)cc1.
What is the InChIKey of 1-[[2-fluoro-5-[6-(2-methylsulfonylpropan-2-yl)quinolin-8-yl]phenyl]methyl]-1-(4-methylsulfonylphenyl)-3-propan-2-ylurea?
The InChIKey is XPEZNWWCRUWHBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34FN3O5S2/c1-20(2)34-30(36)35(25-10-12-26(13-11-25)41(5,37)38)19-23-16-21(9-14-28(23)32)27-18-24(31(3,4)42(6,39)40)17-22-8-7-15-33-29(22)27/h7-18,20H,19H2,1-6H3,(H,34,36).
What are the key properties of 1-[[2-fluoro-5-[6-(2-methylsulfonylpropan-2-yl)quinolin-8-yl]phenyl]methyl]-1-(4-methylsulfonylphenyl)-3-propan-2-ylurea?
1-[[2-fluoro-5-[6-(2-methylsulfonylpropan-2-yl)quinolin-8-yl]phenyl]methyl]-1-(4-methylsulfonylphenyl)-3-propan-2-ylurea has a molecular weight of 611.76 g/mol, XLogP of 5.85, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-fluoro-5-[6-(2-methylsulfonylpropan-2-yl)quinolin-8-yl]phenyl]methyl]-1-(4-methylsulfonylphenyl)-3-propan-2-ylurea is sourced from PubChem (CID 10196916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).