4-[(3S)-5,5-dimethylpyrrolidin-3-yl]-5-[2-[[2,6-dioxo-3-(2,2,2-trifluoroethyl)pyrimidin-1-yl]methyl]-6-methylthieno[3,2-b]pyridin-7-yl]-2,3-dihydro-1,4-benzoxazine-7-carbonitrile

C30H29F3N6O3S — CID 164871584

IUPAC4-[(3S)-5,5-dimethylpyrrolidin-3-yl]-5-[2-[[2,6-dioxo-3-(2,2,2-trifluoroethyl)pyrimidin-1-yl]methyl]-6-methylthieno[3,2-b]pyridin-7-yl]-2,3-dihydro-1,4-benzoxazine-7-carbonitrile
SMILESCc1cnc2cc(Cn3c(=O)ccn(CC(F)(F)F)c3=O)sc2c1-c1cc(C#N)cc2c1N([C@@H]1CNC(C)(C)C1)CCO2
InChIInChI=1S/C30H29F3N6O3S/c1-17-13-35-22-10-20(15-39-24(40)4-5-37(28(39)41)16-30(31,32)33)43-27(22)25(17)21-8-18(12-34)9-23-26(21)38(6-7-42-23)19-11-29(2,3)36-14-19/h4-5,8-10,13,19,36H,6-7,11,14-16H2,1-3H3/t19-/m0/s1
InChIKeyLHFJKWQGXQZSIJ-IBGZPJMESA-N
MW610.66 g/mol
LogP4.42
Rot. Bonds5

About 4-[(3S)-5,5-dimethylpyrrolidin-3-yl]-5-[2-[[2,6-dioxo-3-(2,2,2-trifluoroethyl)pyrimidin-1-yl]methyl]-6-methylthieno[3,2-b]pyridin-7-yl]-2,3-dihydro-1,4-benzoxazine-7-carbonitrile

4-[(3S)-5,5-dimethylpyrrolidin-3-yl]-5-[2-[[2,6-dioxo-3-(2,2,2-trifluoroethyl)pyrimidin-1-yl]methyl]-6-methylthieno[3,2-b]pyridin-7-yl]-2,3-dihydro-1,4-benzoxazine-7-carbonitrile (PubChem CID 164871584) has the molecular formula C30H29F3N6O3S and a molecular weight of 610.66 g/mol. Its IUPAC name is 4-[(3S)-5,5-dimethylpyrrolidin-3-yl]-5-[2-[[2,6-dioxo-3-(2,2,2-trifluoroethyl)pyrimidin-1-yl]methyl]-6-methylthieno[3,2-b]pyridin-7-yl]-2,3-dihydro-1,4-benzoxazine-7-carbonitrile.

Molecular Properties

Compound Name4-[(3S)-5,5-dimethylpyrrolidin-3-yl]-5-[2-[[2,6-dioxo-3-(2,2,2-trifluoroethyl)pyrimidin-1-yl]methyl]-6-methylthieno[3,2-b]pyridin-7-yl]-2,3-dihydro-1,4-benzoxazine-7-carbonitrile
PubChem CID164871584
Molecular FormulaC30H29F3N6O3S
Molecular Weight610.66 g/mol
Exact Mass610.20
IUPAC Name4-[(3S)-5,5-dimethylpyrrolidin-3-yl]-5-[2-[[2,6-dioxo-3-(2,2,2-trifluoroethyl)pyrimidin-1-yl]methyl]-6-methylthieno[3,2-b]pyridin-7-yl]-2,3-dihydro-1,4-benzoxazine-7-carbonitrile
SMILESCc1cnc2cc(Cn3c(=O)ccn(CC(F)(F)F)c3=O)sc2c1-c1cc(C#N)cc2c1N([C@@H]1CNC(C)(C)C1)CCO2
InChIInChI=1S/C30H29F3N6O3S/c1-17-13-35-22-10-20(15-39-24(40)4-5-37(28(39)41)16-30(31,32)33)43-27(22)25(17)21-8-18(12-34)9-23-26(21)38(6-7-42-23)19-11-29(2,3)36-14-19/h4-5,8-10,13,19,36H,6-7,11,14-16H2,1-3H3/t19-/m0/s1
InChIKeyLHFJKWQGXQZSIJ-IBGZPJMESA-N
XLogP4.42
TPSA105.18 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500610.66
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze 4-[(3S)-5,5-dimethylpyrrolidin-3-yl]-5-[2-[[2,6-dioxo-3-(2,2,2-trifluoroethyl)pyrimidin-1-yl]methyl]-6-methylthieno[3,2-b]pyridin-7-yl]-2,3-dihydro-1,4-benzoxazine-7-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[(3S)-5,5-dimethylpyrrolidin-3-yl]-5-[2-[[2,6-dioxo-3-(2,2,2-trifluoroethyl)pyrimidin-1-yl]methyl]-6-methylthieno[3,2-b]pyridin-7-yl]-2,3-dihydro-1,4-benzoxazine-7-carbonitrile?
The IUPAC name of 4-[(3S)-5,5-dimethylpyrrolidin-3-yl]-5-[2-[[2,6-dioxo-3-(2,2,2-trifluoroethyl)pyrimidin-1-yl]methyl]-6-methylthieno[3,2-b]pyridin-7-yl]-2,3-dihydro-1,4-benzoxazine-7-carbonitrile (CID 164871584) is 4-[(3S)-5,5-dimethylpyrrolidin-3-yl]-5-[2-[[2,6-dioxo-3-(2,2,2-trifluoroethyl)pyrimidin-1-yl]methyl]-6-methylthieno[3,2-b]pyridin-7-yl]-2,3-dihydro-1,4-benzoxazine-7-carbonitrile.
What is the SMILES notation for 4-[(3S)-5,5-dimethylpyrrolidin-3-yl]-5-[2-[[2,6-dioxo-3-(2,2,2-trifluoroethyl)pyrimidin-1-yl]methyl]-6-methylthieno[3,2-b]pyridin-7-yl]-2,3-dihydro-1,4-benzoxazine-7-carbonitrile?
The canonical SMILES for 4-[(3S)-5,5-dimethylpyrrolidin-3-yl]-5-[2-[[2,6-dioxo-3-(2,2,2-trifluoroethyl)pyrimidin-1-yl]methyl]-6-methylthieno[3,2-b]pyridin-7-yl]-2,3-dihydro-1,4-benzoxazine-7-carbonitrile is Cc1cnc2cc(Cn3c(=O)ccn(CC(F)(F)F)c3=O)sc2c1-c1cc(C#N)cc2c1N([C@@H]1CNC(C)(C)C1)CCO2.
What is the InChIKey of 4-[(3S)-5,5-dimethylpyrrolidin-3-yl]-5-[2-[[2,6-dioxo-3-(2,2,2-trifluoroethyl)pyrimidin-1-yl]methyl]-6-methylthieno[3,2-b]pyridin-7-yl]-2,3-dihydro-1,4-benzoxazine-7-carbonitrile?
The InChIKey is LHFJKWQGXQZSIJ-IBGZPJMESA-N. The full InChI is InChI=1S/C30H29F3N6O3S/c1-17-13-35-22-10-20(15-39-24(40)4-5-37(28(39)41)16-30(31,32)33)43-27(22)25(17)21-8-18(12-34)9-23-26(21)38(6-7-42-23)19-11-29(2,3)36-14-19/h4-5,8-10,13,19,36H,6-7,11,14-16H2,1-3H3/t19-/m0/s1.
What are the key properties of 4-[(3S)-5,5-dimethylpyrrolidin-3-yl]-5-[2-[[2,6-dioxo-3-(2,2,2-trifluoroethyl)pyrimidin-1-yl]methyl]-6-methylthieno[3,2-b]pyridin-7-yl]-2,3-dihydro-1,4-benzoxazine-7-carbonitrile?
4-[(3S)-5,5-dimethylpyrrolidin-3-yl]-5-[2-[[2,6-dioxo-3-(2,2,2-trifluoroethyl)pyrimidin-1-yl]methyl]-6-methylthieno[3,2-b]pyridin-7-yl]-2,3-dihydro-1,4-benzoxazine-7-carbonitrile has a molecular weight of 610.66 g/mol, XLogP of 4.42, 5 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3S)-5,5-dimethylpyrrolidin-3-yl]-5-[2-[[2,6-dioxo-3-(2,2,2-trifluoroethyl)pyrimidin-1-yl]methyl]-6-methylthieno[3,2-b]pyridin-7-yl]-2,3-dihydro-1,4-benzoxazine-7-carbonitrile is sourced from PubChem (CID 164871584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).