(1aS,7bR)-4-[2-[[3-(2,2-difluoroethyl)-2,6-dioxopyrimidin-1-yl]methyl]thieno[3,2-b]pyridin-7-yl]-3-[(3R)-pyrrolidin-3-yl]-1,1a,2,7b-tetrahydrocyclopropa[c]quinoline-6-carbonitrile

C29H26F2N6O2S — CID 164871709

IUPAC(1aS,7bR)-4-[2-[[3-(2,2-difluoroethyl)-2,6-dioxopyrimidin-1-yl]methyl]thieno[3,2-b]pyridin-7-yl]-3-[(3R)-pyrrolidin-3-yl]-1,1a,2,7b-tetrahydrocyclopropa[c]quinoline-6-carbonitrile
SMILESN#Cc1cc(-c2ccnc3cc(Cn4c(=O)ccn(CC(F)F)c4=O)sc23)c2c(c1)[C@@H]1C[C@@H]1CN2[C@@H]1CCNC1
InChIInChI=1S/C29H26F2N6O2S/c30-25(31)15-35-6-3-26(38)37(29(35)39)14-19-10-24-28(40-19)20(2-5-34-24)22-7-16(11-32)8-23-21-9-17(21)13-36(27(22)23)18-1-4-33-12-18/h2-3,5-8,10,17-18,21,25,33H,1,4,9,12-15H2/t17-,18-,21-/m1/s1
InChIKeyQCJPFFXUZCKFPG-DBXWQHBBSA-N
MW560.63 g/mol
LogP3.76
Rot. Bonds6

About (1aS,7bR)-4-[2-[[3-(2,2-difluoroethyl)-2,6-dioxopyrimidin-1-yl]methyl]thieno[3,2-b]pyridin-7-yl]-3-[(3R)-pyrrolidin-3-yl]-1,1a,2,7b-tetrahydrocyclopropa[c]quinoline-6-carbonitrile

(1aS,7bR)-4-[2-[[3-(2,2-difluoroethyl)-2,6-dioxopyrimidin-1-yl]methyl]thieno[3,2-b]pyridin-7-yl]-3-[(3R)-pyrrolidin-3-yl]-1,1a,2,7b-tetrahydrocyclopropa[c]quinoline-6-carbonitrile (PubChem CID 164871709) has the molecular formula C29H26F2N6O2S and a molecular weight of 560.63 g/mol. Its IUPAC name is (1aS,7bR)-4-[2-[[3-(2,2-difluoroethyl)-2,6-dioxopyrimidin-1-yl]methyl]thieno[3,2-b]pyridin-7-yl]-3-[(3R)-pyrrolidin-3-yl]-1,1a,2,7b-tetrahydrocyclopropa[c]quinoline-6-carbonitrile.

Molecular Properties

Compound Name(1aS,7bR)-4-[2-[[3-(2,2-difluoroethyl)-2,6-dioxopyrimidin-1-yl]methyl]thieno[3,2-b]pyridin-7-yl]-3-[(3R)-pyrrolidin-3-yl]-1,1a,2,7b-tetrahydrocyclopropa[c]quinoline-6-carbonitrile
PubChem CID164871709
Molecular FormulaC29H26F2N6O2S
Molecular Weight560.63 g/mol
Exact Mass560.18
IUPAC Name(1aS,7bR)-4-[2-[[3-(2,2-difluoroethyl)-2,6-dioxopyrimidin-1-yl]methyl]thieno[3,2-b]pyridin-7-yl]-3-[(3R)-pyrrolidin-3-yl]-1,1a,2,7b-tetrahydrocyclopropa[c]quinoline-6-carbonitrile
SMILESN#Cc1cc(-c2ccnc3cc(Cn4c(=O)ccn(CC(F)F)c4=O)sc23)c2c(c1)[C@@H]1C[C@@H]1CN2[C@@H]1CCNC1
InChIInChI=1S/C29H26F2N6O2S/c30-25(31)15-35-6-3-26(38)37(29(35)39)14-19-10-24-28(40-19)20(2-5-34-24)22-7-16(11-32)8-23-21-9-17(21)13-36(27(22)23)18-1-4-33-12-18/h2-3,5-8,10,17-18,21,25,33H,1,4,9,12-15H2/t17-,18-,21-/m1/s1
InChIKeyQCJPFFXUZCKFPG-DBXWQHBBSA-N
XLogP3.76
TPSA95.95 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500560.63
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze (1aS,7bR)-4-[2-[[3-(2,2-difluoroethyl)-2,6-dioxopyrimidin-1-yl]methyl]thieno[3,2-b]pyridin-7-yl]-3-[(3R)-pyrrolidin-3-yl]-1,1a,2,7b-tetrahydrocyclopropa[c]quinoline-6-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1aS,7bR)-4-[2-[[3-(2,2-difluoroethyl)-2,6-dioxopyrimidin-1-yl]methyl]thieno[3,2-b]pyridin-7-yl]-3-[(3R)-pyrrolidin-3-yl]-1,1a,2,7b-tetrahydrocyclopropa[c]quinoline-6-carbonitrile?
The IUPAC name of (1aS,7bR)-4-[2-[[3-(2,2-difluoroethyl)-2,6-dioxopyrimidin-1-yl]methyl]thieno[3,2-b]pyridin-7-yl]-3-[(3R)-pyrrolidin-3-yl]-1,1a,2,7b-tetrahydrocyclopropa[c]quinoline-6-carbonitrile (CID 164871709) is (1aS,7bR)-4-[2-[[3-(2,2-difluoroethyl)-2,6-dioxopyrimidin-1-yl]methyl]thieno[3,2-b]pyridin-7-yl]-3-[(3R)-pyrrolidin-3-yl]-1,1a,2,7b-tetrahydrocyclopropa[c]quinoline-6-carbonitrile.
What is the SMILES notation for (1aS,7bR)-4-[2-[[3-(2,2-difluoroethyl)-2,6-dioxopyrimidin-1-yl]methyl]thieno[3,2-b]pyridin-7-yl]-3-[(3R)-pyrrolidin-3-yl]-1,1a,2,7b-tetrahydrocyclopropa[c]quinoline-6-carbonitrile?
The canonical SMILES for (1aS,7bR)-4-[2-[[3-(2,2-difluoroethyl)-2,6-dioxopyrimidin-1-yl]methyl]thieno[3,2-b]pyridin-7-yl]-3-[(3R)-pyrrolidin-3-yl]-1,1a,2,7b-tetrahydrocyclopropa[c]quinoline-6-carbonitrile is N#Cc1cc(-c2ccnc3cc(Cn4c(=O)ccn(CC(F)F)c4=O)sc23)c2c(c1)[C@@H]1C[C@@H]1CN2[C@@H]1CCNC1.
What is the InChIKey of (1aS,7bR)-4-[2-[[3-(2,2-difluoroethyl)-2,6-dioxopyrimidin-1-yl]methyl]thieno[3,2-b]pyridin-7-yl]-3-[(3R)-pyrrolidin-3-yl]-1,1a,2,7b-tetrahydrocyclopropa[c]quinoline-6-carbonitrile?
The InChIKey is QCJPFFXUZCKFPG-DBXWQHBBSA-N. The full InChI is InChI=1S/C29H26F2N6O2S/c30-25(31)15-35-6-3-26(38)37(29(35)39)14-19-10-24-28(40-19)20(2-5-34-24)22-7-16(11-32)8-23-21-9-17(21)13-36(27(22)23)18-1-4-33-12-18/h2-3,5-8,10,17-18,21,25,33H,1,4,9,12-15H2/t17-,18-,21-/m1/s1.
What are the key properties of (1aS,7bR)-4-[2-[[3-(2,2-difluoroethyl)-2,6-dioxopyrimidin-1-yl]methyl]thieno[3,2-b]pyridin-7-yl]-3-[(3R)-pyrrolidin-3-yl]-1,1a,2,7b-tetrahydrocyclopropa[c]quinoline-6-carbonitrile?
(1aS,7bR)-4-[2-[[3-(2,2-difluoroethyl)-2,6-dioxopyrimidin-1-yl]methyl]thieno[3,2-b]pyridin-7-yl]-3-[(3R)-pyrrolidin-3-yl]-1,1a,2,7b-tetrahydrocyclopropa[c]quinoline-6-carbonitrile has a molecular weight of 560.63 g/mol, XLogP of 3.76, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (1aS,7bR)-4-[2-[[3-(2,2-difluoroethyl)-2,6-dioxopyrimidin-1-yl]methyl]thieno[3,2-b]pyridin-7-yl]-3-[(3R)-pyrrolidin-3-yl]-1,1a,2,7b-tetrahydrocyclopropa[c]quinoline-6-carbonitrile is sourced from PubChem (CID 164871709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).