(3R)-1-[3-[2-(2-fluoro-3-methylsulfonylanilino)-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-4-methoxy-3-(4-methyl-1,4-diazepan-1-yl)butan-2-one

C31H37FN6O4S — CID 161125415

IUPAC(3R)-1-[3-[2-(2-fluoro-3-methylsulfonylanilino)-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-4-methoxy-3-(4-methyl-1,4-diazepan-1-yl)butan-2-one
SMILESCOC[C@H](C(=O)Cc1cccc2c(-c3nc(Nc4cccc(S(C)(=O)=O)c4F)ncc3C)c[nH]c12)N1CCCN(C)CC1
InChIInChI=1S/C31H37FN6O4S/c1-20-17-34-31(35-24-10-6-11-27(28(24)32)43(4,40)41)36-29(20)23-18-33-30-21(8-5-9-22(23)30)16-26(39)25(19-42-3)38-13-7-12-37(2)14-15-38/h5-6,8-11,17-18,25,33H,7,12-16,19H2,1-4H3,(H,34,35,36)/t25-/m1/s1
InChIKeyULMPBINGXLKCHX-RUZDIDTESA-N
MW608.74 g/mol
LogP3.98
Rot. Bonds10

About (3R)-1-[3-[2-(2-fluoro-3-methylsulfonylanilino)-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-4-methoxy-3-(4-methyl-1,4-diazepan-1-yl)butan-2-one

(3R)-1-[3-[2-(2-fluoro-3-methylsulfonylanilino)-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-4-methoxy-3-(4-methyl-1,4-diazepan-1-yl)butan-2-one (PubChem CID 161125415) has the molecular formula C31H37FN6O4S and a molecular weight of 608.74 g/mol. Its IUPAC name is (3R)-1-[3-[2-(2-fluoro-3-methylsulfonylanilino)-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-4-methoxy-3-(4-methyl-1,4-diazepan-1-yl)butan-2-one.

Molecular Properties

Compound Name(3R)-1-[3-[2-(2-fluoro-3-methylsulfonylanilino)-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-4-methoxy-3-(4-methyl-1,4-diazepan-1-yl)butan-2-one
PubChem CID161125415
Molecular FormulaC31H37FN6O4S
Molecular Weight608.74 g/mol
Exact Mass608.26
IUPAC Name(3R)-1-[3-[2-(2-fluoro-3-methylsulfonylanilino)-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-4-methoxy-3-(4-methyl-1,4-diazepan-1-yl)butan-2-one
SMILESCOC[C@H](C(=O)Cc1cccc2c(-c3nc(Nc4cccc(S(C)(=O)=O)c4F)ncc3C)c[nH]c12)N1CCCN(C)CC1
InChIInChI=1S/C31H37FN6O4S/c1-20-17-34-31(35-24-10-6-11-27(28(24)32)43(4,40)41)36-29(20)23-18-33-30-21(8-5-9-22(23)30)16-26(39)25(19-42-3)38-13-7-12-37(2)14-15-38/h5-6,8-11,17-18,25,33H,7,12-16,19H2,1-4H3,(H,34,35,36)/t25-/m1/s1
InChIKeyULMPBINGXLKCHX-RUZDIDTESA-N
XLogP3.98
TPSA120.52 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500608.74
LogP ≤ 53.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze (3R)-1-[3-[2-(2-fluoro-3-methylsulfonylanilino)-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-4-methoxy-3-(4-methyl-1,4-diazepan-1-yl)butan-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R)-1-[3-[2-(2-fluoro-3-methylsulfonylanilino)-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-4-methoxy-3-(4-methyl-1,4-diazepan-1-yl)butan-2-one?
The IUPAC name of (3R)-1-[3-[2-(2-fluoro-3-methylsulfonylanilino)-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-4-methoxy-3-(4-methyl-1,4-diazepan-1-yl)butan-2-one (CID 161125415) is (3R)-1-[3-[2-(2-fluoro-3-methylsulfonylanilino)-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-4-methoxy-3-(4-methyl-1,4-diazepan-1-yl)butan-2-one.
What is the SMILES notation for (3R)-1-[3-[2-(2-fluoro-3-methylsulfonylanilino)-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-4-methoxy-3-(4-methyl-1,4-diazepan-1-yl)butan-2-one?
The canonical SMILES for (3R)-1-[3-[2-(2-fluoro-3-methylsulfonylanilino)-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-4-methoxy-3-(4-methyl-1,4-diazepan-1-yl)butan-2-one is COC[C@H](C(=O)Cc1cccc2c(-c3nc(Nc4cccc(S(C)(=O)=O)c4F)ncc3C)c[nH]c12)N1CCCN(C)CC1.
What is the InChIKey of (3R)-1-[3-[2-(2-fluoro-3-methylsulfonylanilino)-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-4-methoxy-3-(4-methyl-1,4-diazepan-1-yl)butan-2-one?
The InChIKey is ULMPBINGXLKCHX-RUZDIDTESA-N. The full InChI is InChI=1S/C31H37FN6O4S/c1-20-17-34-31(35-24-10-6-11-27(28(24)32)43(4,40)41)36-29(20)23-18-33-30-21(8-5-9-22(23)30)16-26(39)25(19-42-3)38-13-7-12-37(2)14-15-38/h5-6,8-11,17-18,25,33H,7,12-16,19H2,1-4H3,(H,34,35,36)/t25-/m1/s1.
What are the key properties of (3R)-1-[3-[2-(2-fluoro-3-methylsulfonylanilino)-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-4-methoxy-3-(4-methyl-1,4-diazepan-1-yl)butan-2-one?
(3R)-1-[3-[2-(2-fluoro-3-methylsulfonylanilino)-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-4-methoxy-3-(4-methyl-1,4-diazepan-1-yl)butan-2-one has a molecular weight of 608.74 g/mol, XLogP of 3.98, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-[3-[2-(2-fluoro-3-methylsulfonylanilino)-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-4-methoxy-3-(4-methyl-1,4-diazepan-1-yl)butan-2-one is sourced from PubChem (CID 161125415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).