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

C30H34F2N6O4S — CID 161439555

IUPAC(3R)-1-[3-[5-fluoro-2-(2-fluoro-3-methylsulfonylanilino)pyrimidin-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)ncc3F)c[nH]c12)N1CCCN(C)CC1
InChIInChI=1S/C30H34F2N6O4S/c1-37-11-6-12-38(14-13-37)24(18-42-2)25(39)15-19-7-4-8-20-21(16-33-28(19)20)29-22(31)17-34-30(36-29)35-23-9-5-10-26(27(23)32)43(3,40)41/h4-5,7-10,16-17,24,33H,6,11-15,18H2,1-3H3,(H,34,35,36)/t24-/m1/s1
InChIKeyVZCAESCFRSQCCA-XMMPIXPASA-N
MW612.70 g/mol
LogP3.81
Rot. Bonds10

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

(3R)-1-[3-[5-fluoro-2-(2-fluoro-3-methylsulfonylanilino)pyrimidin-4-yl]-1H-indol-7-yl]-4-methoxy-3-(4-methyl-1,4-diazepan-1-yl)butan-2-one (PubChem CID 161439555) has the molecular formula C30H34F2N6O4S and a molecular weight of 612.70 g/mol. Its IUPAC name is (3R)-1-[3-[5-fluoro-2-(2-fluoro-3-methylsulfonylanilino)pyrimidin-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-[5-fluoro-2-(2-fluoro-3-methylsulfonylanilino)pyrimidin-4-yl]-1H-indol-7-yl]-4-methoxy-3-(4-methyl-1,4-diazepan-1-yl)butan-2-one
PubChem CID161439555
Molecular FormulaC30H34F2N6O4S
Molecular Weight612.70 g/mol
Exact Mass612.23
IUPAC Name(3R)-1-[3-[5-fluoro-2-(2-fluoro-3-methylsulfonylanilino)pyrimidin-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)ncc3F)c[nH]c12)N1CCCN(C)CC1
InChIInChI=1S/C30H34F2N6O4S/c1-37-11-6-12-38(14-13-37)24(18-42-2)25(39)15-19-7-4-8-20-21(16-33-28(19)20)29-22(31)17-34-30(36-29)35-23-9-5-10-26(27(23)32)43(3,40)41/h4-5,7-10,16-17,24,33H,6,11-15,18H2,1-3H3,(H,34,35,36)/t24-/m1/s1
InChIKeyVZCAESCFRSQCCA-XMMPIXPASA-N
XLogP3.81
TPSA120.52 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500612.70
LogP ≤ 53.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze (3R)-1-[3-[5-fluoro-2-(2-fluoro-3-methylsulfonylanilino)pyrimidin-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-[5-fluoro-2-(2-fluoro-3-methylsulfonylanilino)pyrimidin-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-[5-fluoro-2-(2-fluoro-3-methylsulfonylanilino)pyrimidin-4-yl]-1H-indol-7-yl]-4-methoxy-3-(4-methyl-1,4-diazepan-1-yl)butan-2-one (CID 161439555) is (3R)-1-[3-[5-fluoro-2-(2-fluoro-3-methylsulfonylanilino)pyrimidin-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-[5-fluoro-2-(2-fluoro-3-methylsulfonylanilino)pyrimidin-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-[5-fluoro-2-(2-fluoro-3-methylsulfonylanilino)pyrimidin-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)ncc3F)c[nH]c12)N1CCCN(C)CC1.
What is the InChIKey of (3R)-1-[3-[5-fluoro-2-(2-fluoro-3-methylsulfonylanilino)pyrimidin-4-yl]-1H-indol-7-yl]-4-methoxy-3-(4-methyl-1,4-diazepan-1-yl)butan-2-one?
The InChIKey is VZCAESCFRSQCCA-XMMPIXPASA-N. The full InChI is InChI=1S/C30H34F2N6O4S/c1-37-11-6-12-38(14-13-37)24(18-42-2)25(39)15-19-7-4-8-20-21(16-33-28(19)20)29-22(31)17-34-30(36-29)35-23-9-5-10-26(27(23)32)43(3,40)41/h4-5,7-10,16-17,24,33H,6,11-15,18H2,1-3H3,(H,34,35,36)/t24-/m1/s1.
What are the key properties of (3R)-1-[3-[5-fluoro-2-(2-fluoro-3-methylsulfonylanilino)pyrimidin-4-yl]-1H-indol-7-yl]-4-methoxy-3-(4-methyl-1,4-diazepan-1-yl)butan-2-one?
(3R)-1-[3-[5-fluoro-2-(2-fluoro-3-methylsulfonylanilino)pyrimidin-4-yl]-1H-indol-7-yl]-4-methoxy-3-(4-methyl-1,4-diazepan-1-yl)butan-2-one has a molecular weight of 612.70 g/mol, XLogP of 3.81, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-[3-[5-fluoro-2-(2-fluoro-3-methylsulfonylanilino)pyrimidin-4-yl]-1H-indol-7-yl]-4-methoxy-3-(4-methyl-1,4-diazepan-1-yl)butan-2-one is sourced from PubChem (CID 161439555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).