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

C28H25F3N6O2S — CID 164871860

IUPAC8-[2-[[2,6-dioxo-3-(2,2,2-trifluoroethyl)pyrimidin-1-yl]methyl]thieno[3,2-b]pyridin-7-yl]-1-[(3S)-pyrrolidin-3-yl]-3,4-dihydro-2H-quinoline-6-carbonitrile
SMILESN#Cc1cc2c(c(-c3ccnc4cc(Cn5c(=O)ccn(CC(F)(F)F)c5=O)sc34)c1)N([C@H]1CCNC1)CCC2
InChIInChI=1S/C28H25F3N6O2S/c29-28(30,31)16-35-9-5-24(38)37(27(35)39)15-20-12-23-26(40-20)21(4-7-34-23)22-11-17(13-32)10-18-2-1-8-36(25(18)22)19-3-6-33-14-19/h4-5,7,9-12,19,33H,1-3,6,8,14-16H2/t19-/m0/s1
InChIKeyGICPAYDTTXXNPY-IBGZPJMESA-N
MW566.61 g/mol
LogP3.88
Rot. Bonds5

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

8-[2-[[2,6-dioxo-3-(2,2,2-trifluoroethyl)pyrimidin-1-yl]methyl]thieno[3,2-b]pyridin-7-yl]-1-[(3S)-pyrrolidin-3-yl]-3,4-dihydro-2H-quinoline-6-carbonitrile (PubChem CID 164871860) has the molecular formula C28H25F3N6O2S and a molecular weight of 566.61 g/mol. Its IUPAC name is 8-[2-[[2,6-dioxo-3-(2,2,2-trifluoroethyl)pyrimidin-1-yl]methyl]thieno[3,2-b]pyridin-7-yl]-1-[(3S)-pyrrolidin-3-yl]-3,4-dihydro-2H-quinoline-6-carbonitrile.

Molecular Properties

Compound Name8-[2-[[2,6-dioxo-3-(2,2,2-trifluoroethyl)pyrimidin-1-yl]methyl]thieno[3,2-b]pyridin-7-yl]-1-[(3S)-pyrrolidin-3-yl]-3,4-dihydro-2H-quinoline-6-carbonitrile
PubChem CID164871860
Molecular FormulaC28H25F3N6O2S
Molecular Weight566.61 g/mol
Exact Mass566.17
IUPAC Name8-[2-[[2,6-dioxo-3-(2,2,2-trifluoroethyl)pyrimidin-1-yl]methyl]thieno[3,2-b]pyridin-7-yl]-1-[(3S)-pyrrolidin-3-yl]-3,4-dihydro-2H-quinoline-6-carbonitrile
SMILESN#Cc1cc2c(c(-c3ccnc4cc(Cn5c(=O)ccn(CC(F)(F)F)c5=O)sc34)c1)N([C@H]1CCNC1)CCC2
InChIInChI=1S/C28H25F3N6O2S/c29-28(30,31)16-35-9-5-24(38)37(27(35)39)15-20-12-23-26(40-20)21(4-7-34-23)22-11-17(13-32)10-18-2-1-8-36(25(18)22)19-3-6-33-14-19/h4-5,7,9-12,19,33H,1-3,6,8,14-16H2/t19-/m0/s1
InChIKeyGICPAYDTTXXNPY-IBGZPJMESA-N
XLogP3.88
TPSA95.95 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500566.61
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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

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Frequently Asked Questions

What is the IUPAC name of 8-[2-[[2,6-dioxo-3-(2,2,2-trifluoroethyl)pyrimidin-1-yl]methyl]thieno[3,2-b]pyridin-7-yl]-1-[(3S)-pyrrolidin-3-yl]-3,4-dihydro-2H-quinoline-6-carbonitrile?
The IUPAC name of 8-[2-[[2,6-dioxo-3-(2,2,2-trifluoroethyl)pyrimidin-1-yl]methyl]thieno[3,2-b]pyridin-7-yl]-1-[(3S)-pyrrolidin-3-yl]-3,4-dihydro-2H-quinoline-6-carbonitrile (CID 164871860) is 8-[2-[[2,6-dioxo-3-(2,2,2-trifluoroethyl)pyrimidin-1-yl]methyl]thieno[3,2-b]pyridin-7-yl]-1-[(3S)-pyrrolidin-3-yl]-3,4-dihydro-2H-quinoline-6-carbonitrile.
What is the SMILES notation for 8-[2-[[2,6-dioxo-3-(2,2,2-trifluoroethyl)pyrimidin-1-yl]methyl]thieno[3,2-b]pyridin-7-yl]-1-[(3S)-pyrrolidin-3-yl]-3,4-dihydro-2H-quinoline-6-carbonitrile?
The canonical SMILES for 8-[2-[[2,6-dioxo-3-(2,2,2-trifluoroethyl)pyrimidin-1-yl]methyl]thieno[3,2-b]pyridin-7-yl]-1-[(3S)-pyrrolidin-3-yl]-3,4-dihydro-2H-quinoline-6-carbonitrile is N#Cc1cc2c(c(-c3ccnc4cc(Cn5c(=O)ccn(CC(F)(F)F)c5=O)sc34)c1)N([C@H]1CCNC1)CCC2.
What is the InChIKey of 8-[2-[[2,6-dioxo-3-(2,2,2-trifluoroethyl)pyrimidin-1-yl]methyl]thieno[3,2-b]pyridin-7-yl]-1-[(3S)-pyrrolidin-3-yl]-3,4-dihydro-2H-quinoline-6-carbonitrile?
The InChIKey is GICPAYDTTXXNPY-IBGZPJMESA-N. The full InChI is InChI=1S/C28H25F3N6O2S/c29-28(30,31)16-35-9-5-24(38)37(27(35)39)15-20-12-23-26(40-20)21(4-7-34-23)22-11-17(13-32)10-18-2-1-8-36(25(18)22)19-3-6-33-14-19/h4-5,7,9-12,19,33H,1-3,6,8,14-16H2/t19-/m0/s1.
What are the key properties of 8-[2-[[2,6-dioxo-3-(2,2,2-trifluoroethyl)pyrimidin-1-yl]methyl]thieno[3,2-b]pyridin-7-yl]-1-[(3S)-pyrrolidin-3-yl]-3,4-dihydro-2H-quinoline-6-carbonitrile?
8-[2-[[2,6-dioxo-3-(2,2,2-trifluoroethyl)pyrimidin-1-yl]methyl]thieno[3,2-b]pyridin-7-yl]-1-[(3S)-pyrrolidin-3-yl]-3,4-dihydro-2H-quinoline-6-carbonitrile has a molecular weight of 566.61 g/mol, XLogP of 3.88, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[2-[[2,6-dioxo-3-(2,2,2-trifluoroethyl)pyrimidin-1-yl]methyl]thieno[3,2-b]pyridin-7-yl]-1-[(3S)-pyrrolidin-3-yl]-3,4-dihydro-2H-quinoline-6-carbonitrile is sourced from PubChem (CID 164871860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).