1-[(3S)-5,5-dimethylpyrrolidin-3-yl]-8-[2-[[2,6-dioxo-3-(2,2,2-trifluoroethyl)pyrimidin-1-yl]methyl]thieno[3,2-b]pyridin-7-yl]-3,4-dihydro-2H-quinoline-6-carbonitrile

C30H29F3N6O2S — CID 164871705

IUPAC1-[(3S)-5,5-dimethylpyrrolidin-3-yl]-8-[2-[[2,6-dioxo-3-(2,2,2-trifluoroethyl)pyrimidin-1-yl]methyl]thieno[3,2-b]pyridin-7-yl]-3,4-dihydro-2H-quinoline-6-carbonitrile
SMILESCC1(C)C[C@H](N2CCCc3cc(C#N)cc(-c4ccnc5cc(Cn6c(=O)ccn(CC(F)(F)F)c6=O)sc45)c32)CN1
InChIInChI=1S/C30H29F3N6O2S/c1-29(2)13-20(15-36-29)38-8-3-4-19-10-18(14-34)11-23(26(19)38)22-5-7-35-24-12-21(42-27(22)24)16-39-25(40)6-9-37(28(39)41)17-30(31,32)33/h5-7,9-12,20,36H,3-4,8,13,15-17H2,1-2H3/t20-/m0/s1
InChIKeyRTQOWOGORIMTMH-FQEVSTJZSA-N
MW594.66 g/mol
LogP4.66
Rot. Bonds5

About 1-[(3S)-5,5-dimethylpyrrolidin-3-yl]-8-[2-[[2,6-dioxo-3-(2,2,2-trifluoroethyl)pyrimidin-1-yl]methyl]thieno[3,2-b]pyridin-7-yl]-3,4-dihydro-2H-quinoline-6-carbonitrile

1-[(3S)-5,5-dimethylpyrrolidin-3-yl]-8-[2-[[2,6-dioxo-3-(2,2,2-trifluoroethyl)pyrimidin-1-yl]methyl]thieno[3,2-b]pyridin-7-yl]-3,4-dihydro-2H-quinoline-6-carbonitrile (PubChem CID 164871705) has the molecular formula C30H29F3N6O2S and a molecular weight of 594.66 g/mol. Its IUPAC name is 1-[(3S)-5,5-dimethylpyrrolidin-3-yl]-8-[2-[[2,6-dioxo-3-(2,2,2-trifluoroethyl)pyrimidin-1-yl]methyl]thieno[3,2-b]pyridin-7-yl]-3,4-dihydro-2H-quinoline-6-carbonitrile.

Molecular Properties

Compound Name1-[(3S)-5,5-dimethylpyrrolidin-3-yl]-8-[2-[[2,6-dioxo-3-(2,2,2-trifluoroethyl)pyrimidin-1-yl]methyl]thieno[3,2-b]pyridin-7-yl]-3,4-dihydro-2H-quinoline-6-carbonitrile
PubChem CID164871705
Molecular FormulaC30H29F3N6O2S
Molecular Weight594.66 g/mol
Exact Mass594.20
IUPAC Name1-[(3S)-5,5-dimethylpyrrolidin-3-yl]-8-[2-[[2,6-dioxo-3-(2,2,2-trifluoroethyl)pyrimidin-1-yl]methyl]thieno[3,2-b]pyridin-7-yl]-3,4-dihydro-2H-quinoline-6-carbonitrile
SMILESCC1(C)C[C@H](N2CCCc3cc(C#N)cc(-c4ccnc5cc(Cn6c(=O)ccn(CC(F)(F)F)c6=O)sc45)c32)CN1
InChIInChI=1S/C30H29F3N6O2S/c1-29(2)13-20(15-36-29)38-8-3-4-19-10-18(14-34)11-23(26(19)38)22-5-7-35-24-12-21(42-27(22)24)16-39-25(40)6-9-37(28(39)41)17-30(31,32)33/h5-7,9-12,20,36H,3-4,8,13,15-17H2,1-2H3/t20-/m0/s1
InChIKeyRTQOWOGORIMTMH-FQEVSTJZSA-N
XLogP4.66
TPSA95.95 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500594.66
LogP ≤ 54.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 1-[(3S)-5,5-dimethylpyrrolidin-3-yl]-8-[2-[[2,6-dioxo-3-(2,2,2-trifluoroethyl)pyrimidin-1-yl]methyl]thieno[3,2-b]pyridin-7-yl]-3,4-dihydro-2H-quinoline-6-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-5,5-dimethylpyrrolidin-3-yl]-8-[2-[[2,6-dioxo-3-(2,2,2-trifluoroethyl)pyrimidin-1-yl]methyl]thieno[3,2-b]pyridin-7-yl]-3,4-dihydro-2H-quinoline-6-carbonitrile?
The IUPAC name of 1-[(3S)-5,5-dimethylpyrrolidin-3-yl]-8-[2-[[2,6-dioxo-3-(2,2,2-trifluoroethyl)pyrimidin-1-yl]methyl]thieno[3,2-b]pyridin-7-yl]-3,4-dihydro-2H-quinoline-6-carbonitrile (CID 164871705) is 1-[(3S)-5,5-dimethylpyrrolidin-3-yl]-8-[2-[[2,6-dioxo-3-(2,2,2-trifluoroethyl)pyrimidin-1-yl]methyl]thieno[3,2-b]pyridin-7-yl]-3,4-dihydro-2H-quinoline-6-carbonitrile.
What is the SMILES notation for 1-[(3S)-5,5-dimethylpyrrolidin-3-yl]-8-[2-[[2,6-dioxo-3-(2,2,2-trifluoroethyl)pyrimidin-1-yl]methyl]thieno[3,2-b]pyridin-7-yl]-3,4-dihydro-2H-quinoline-6-carbonitrile?
The canonical SMILES for 1-[(3S)-5,5-dimethylpyrrolidin-3-yl]-8-[2-[[2,6-dioxo-3-(2,2,2-trifluoroethyl)pyrimidin-1-yl]methyl]thieno[3,2-b]pyridin-7-yl]-3,4-dihydro-2H-quinoline-6-carbonitrile is CC1(C)C[C@H](N2CCCc3cc(C#N)cc(-c4ccnc5cc(Cn6c(=O)ccn(CC(F)(F)F)c6=O)sc45)c32)CN1.
What is the InChIKey of 1-[(3S)-5,5-dimethylpyrrolidin-3-yl]-8-[2-[[2,6-dioxo-3-(2,2,2-trifluoroethyl)pyrimidin-1-yl]methyl]thieno[3,2-b]pyridin-7-yl]-3,4-dihydro-2H-quinoline-6-carbonitrile?
The InChIKey is RTQOWOGORIMTMH-FQEVSTJZSA-N. The full InChI is InChI=1S/C30H29F3N6O2S/c1-29(2)13-20(15-36-29)38-8-3-4-19-10-18(14-34)11-23(26(19)38)22-5-7-35-24-12-21(42-27(22)24)16-39-25(40)6-9-37(28(39)41)17-30(31,32)33/h5-7,9-12,20,36H,3-4,8,13,15-17H2,1-2H3/t20-/m0/s1.
What are the key properties of 1-[(3S)-5,5-dimethylpyrrolidin-3-yl]-8-[2-[[2,6-dioxo-3-(2,2,2-trifluoroethyl)pyrimidin-1-yl]methyl]thieno[3,2-b]pyridin-7-yl]-3,4-dihydro-2H-quinoline-6-carbonitrile?
1-[(3S)-5,5-dimethylpyrrolidin-3-yl]-8-[2-[[2,6-dioxo-3-(2,2,2-trifluoroethyl)pyrimidin-1-yl]methyl]thieno[3,2-b]pyridin-7-yl]-3,4-dihydro-2H-quinoline-6-carbonitrile has a molecular weight of 594.66 g/mol, XLogP of 4.66, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S)-5,5-dimethylpyrrolidin-3-yl]-8-[2-[[2,6-dioxo-3-(2,2,2-trifluoroethyl)pyrimidin-1-yl]methyl]thieno[3,2-b]pyridin-7-yl]-3,4-dihydro-2H-quinoline-6-carbonitrile is sourced from PubChem (CID 164871705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).