(2aS,8bR)-5-[2-[[3-(2,2-difluoroethyl)-2,6-dioxopyrimidin-1-yl]methyl]thieno[3,2-b]pyridin-7-yl]-4-[(3R)-pyrrolidin-3-yl]-1,2-didehydro-3,8b-dihydro-2aH-cyclobuta[c]quinoline-7-carbonitrile

C30H24F2N6O2S — CID 164871446

IUPAC(2aS,8bR)-5-[2-[[3-(2,2-difluoroethyl)-2,6-dioxopyrimidin-1-yl]methyl]thieno[3,2-b]pyridin-7-yl]-4-[(3R)-pyrrolidin-3-yl]-1,2-didehydro-3,8b-dihydro-2aH-cyclobuta[c]quinoline-7-carbonitrile
SMILESN#Cc1cc(-c2ccnc3cc(Cn4c(=O)ccn(CC(F)F)c4=O)sc23)c2c(c1)[C@H]1C#C[C@H]1CN2[C@@H]1CCNC1
InChIInChI=1S/C30H24F2N6O2S/c31-26(32)16-36-8-5-27(39)38(30(36)40)15-20-11-25-29(41-20)22(4-7-35-25)24-10-17(12-33)9-23-21-2-1-18(21)14-37(28(23)24)19-3-6-34-13-19/h4-5,7-11,18-19,21,26,34H,3,6,13-16H2/t18-,19+,21-/m0/s1
InChIKeyMPAKUXAZKBRPIX-ZVDOUQERSA-N
MW570.63 g/mol
LogP3.37
Rot. Bonds6

About (2aS,8bR)-5-[2-[[3-(2,2-difluoroethyl)-2,6-dioxopyrimidin-1-yl]methyl]thieno[3,2-b]pyridin-7-yl]-4-[(3R)-pyrrolidin-3-yl]-1,2-didehydro-3,8b-dihydro-2aH-cyclobuta[c]quinoline-7-carbonitrile

(2aS,8bR)-5-[2-[[3-(2,2-difluoroethyl)-2,6-dioxopyrimidin-1-yl]methyl]thieno[3,2-b]pyridin-7-yl]-4-[(3R)-pyrrolidin-3-yl]-1,2-didehydro-3,8b-dihydro-2aH-cyclobuta[c]quinoline-7-carbonitrile (PubChem CID 164871446) has the molecular formula C30H24F2N6O2S and a molecular weight of 570.63 g/mol. Its IUPAC name is (2aS,8bR)-5-[2-[[3-(2,2-difluoroethyl)-2,6-dioxopyrimidin-1-yl]methyl]thieno[3,2-b]pyridin-7-yl]-4-[(3R)-pyrrolidin-3-yl]-1,2-didehydro-3,8b-dihydro-2aH-cyclobuta[c]quinoline-7-carbonitrile.

Molecular Properties

Compound Name(2aS,8bR)-5-[2-[[3-(2,2-difluoroethyl)-2,6-dioxopyrimidin-1-yl]methyl]thieno[3,2-b]pyridin-7-yl]-4-[(3R)-pyrrolidin-3-yl]-1,2-didehydro-3,8b-dihydro-2aH-cyclobuta[c]quinoline-7-carbonitrile
PubChem CID164871446
Molecular FormulaC30H24F2N6O2S
Molecular Weight570.63 g/mol
Exact Mass570.16
IUPAC Name(2aS,8bR)-5-[2-[[3-(2,2-difluoroethyl)-2,6-dioxopyrimidin-1-yl]methyl]thieno[3,2-b]pyridin-7-yl]-4-[(3R)-pyrrolidin-3-yl]-1,2-didehydro-3,8b-dihydro-2aH-cyclobuta[c]quinoline-7-carbonitrile
SMILESN#Cc1cc(-c2ccnc3cc(Cn4c(=O)ccn(CC(F)F)c4=O)sc23)c2c(c1)[C@H]1C#C[C@H]1CN2[C@@H]1CCNC1
InChIInChI=1S/C30H24F2N6O2S/c31-26(32)16-36-8-5-27(39)38(30(36)40)15-20-11-25-29(41-20)22(4-7-35-25)24-10-17(12-33)9-23-21-2-1-18(21)14-37(28(23)24)19-3-6-34-13-19/h4-5,7-11,18-19,21,26,34H,3,6,13-16H2/t18-,19+,21-/m0/s1
InChIKeyMPAKUXAZKBRPIX-ZVDOUQERSA-N
XLogP3.37
TPSA95.95 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500570.63
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2aS,8bR)-5-[2-[[3-(2,2-difluoroethyl)-2,6-dioxopyrimidin-1-yl]methyl]thieno[3,2-b]pyridin-7-yl]-4-[(3R)-pyrrolidin-3-yl]-1,2-didehydro-3,8b-dihydro-2aH-cyclobuta[c]quinoline-7-carbonitrile?
The IUPAC name of (2aS,8bR)-5-[2-[[3-(2,2-difluoroethyl)-2,6-dioxopyrimidin-1-yl]methyl]thieno[3,2-b]pyridin-7-yl]-4-[(3R)-pyrrolidin-3-yl]-1,2-didehydro-3,8b-dihydro-2aH-cyclobuta[c]quinoline-7-carbonitrile (CID 164871446) is (2aS,8bR)-5-[2-[[3-(2,2-difluoroethyl)-2,6-dioxopyrimidin-1-yl]methyl]thieno[3,2-b]pyridin-7-yl]-4-[(3R)-pyrrolidin-3-yl]-1,2-didehydro-3,8b-dihydro-2aH-cyclobuta[c]quinoline-7-carbonitrile.
What is the SMILES notation for (2aS,8bR)-5-[2-[[3-(2,2-difluoroethyl)-2,6-dioxopyrimidin-1-yl]methyl]thieno[3,2-b]pyridin-7-yl]-4-[(3R)-pyrrolidin-3-yl]-1,2-didehydro-3,8b-dihydro-2aH-cyclobuta[c]quinoline-7-carbonitrile?
The canonical SMILES for (2aS,8bR)-5-[2-[[3-(2,2-difluoroethyl)-2,6-dioxopyrimidin-1-yl]methyl]thieno[3,2-b]pyridin-7-yl]-4-[(3R)-pyrrolidin-3-yl]-1,2-didehydro-3,8b-dihydro-2aH-cyclobuta[c]quinoline-7-carbonitrile is N#Cc1cc(-c2ccnc3cc(Cn4c(=O)ccn(CC(F)F)c4=O)sc23)c2c(c1)[C@H]1C#C[C@H]1CN2[C@@H]1CCNC1.
What is the InChIKey of (2aS,8bR)-5-[2-[[3-(2,2-difluoroethyl)-2,6-dioxopyrimidin-1-yl]methyl]thieno[3,2-b]pyridin-7-yl]-4-[(3R)-pyrrolidin-3-yl]-1,2-didehydro-3,8b-dihydro-2aH-cyclobuta[c]quinoline-7-carbonitrile?
The InChIKey is MPAKUXAZKBRPIX-ZVDOUQERSA-N. The full InChI is InChI=1S/C30H24F2N6O2S/c31-26(32)16-36-8-5-27(39)38(30(36)40)15-20-11-25-29(41-20)22(4-7-35-25)24-10-17(12-33)9-23-21-2-1-18(21)14-37(28(23)24)19-3-6-34-13-19/h4-5,7-11,18-19,21,26,34H,3,6,13-16H2/t18-,19+,21-/m0/s1.
What are the key properties of (2aS,8bR)-5-[2-[[3-(2,2-difluoroethyl)-2,6-dioxopyrimidin-1-yl]methyl]thieno[3,2-b]pyridin-7-yl]-4-[(3R)-pyrrolidin-3-yl]-1,2-didehydro-3,8b-dihydro-2aH-cyclobuta[c]quinoline-7-carbonitrile?
(2aS,8bR)-5-[2-[[3-(2,2-difluoroethyl)-2,6-dioxopyrimidin-1-yl]methyl]thieno[3,2-b]pyridin-7-yl]-4-[(3R)-pyrrolidin-3-yl]-1,2-didehydro-3,8b-dihydro-2aH-cyclobuta[c]quinoline-7-carbonitrile has a molecular weight of 570.63 g/mol, XLogP of 3.37, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2aS,8bR)-5-[2-[[3-(2,2-difluoroethyl)-2,6-dioxopyrimidin-1-yl]methyl]thieno[3,2-b]pyridin-7-yl]-4-[(3R)-pyrrolidin-3-yl]-1,2-didehydro-3,8b-dihydro-2aH-cyclobuta[c]quinoline-7-carbonitrile is sourced from PubChem (CID 164871446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).