3-[[7-[1-(azetidin-3-yl)-6-chloro-3,4-dihydro-2H-quinolin-8-yl]thieno[3,2-b]pyridin-2-yl]methyl]-1-(2,2-difluoroethyl)pyrimidine-2,4-dione

C26H24ClF2N5O2S — CID 170429123

About 3-[[7-[1-(azetidin-3-yl)-6-chloro-3,4-dihydro-2H-quinolin-8-yl]thieno[3,2-b]pyridin-2-yl]methyl]-1-(2,2-difluoroethyl)pyrimidine-2,4-dione

3-[[7-[1-(azetidin-3-yl)-6-chloro-3,4-dihydro-2H-quinolin-8-yl]thieno[3,2-b]pyridin-2-yl]methyl]-1-(2,2-difluoroethyl)pyrimidine-2,4-dione (PubChem CID 170429123) has the molecular formula C26H24ClF2N5O2S and a molecular weight of 544.03 g/mol. Its IUPAC name is 3-[[7-[1-(azetidin-3-yl)-6-chloro-3,4-dihydro-2H-quinolin-8-yl]thieno[3,2-b]pyridin-2-yl]methyl]-1-(2,2-difluoroethyl)pyrimidine-2,4-dione.

Molecular Properties

• Compound Name: 3-[[7-[1-(azetidin-3-yl)-6-chloro-3,4-dihydro-2H-quinolin-8-yl]thieno[3,2-b]pyridin-2-yl]methyl]-1-(2,2-difluoroethyl)pyrimidine-2,4-dione
• PubChem CID: 170429123
• Molecular Formula: C26H24ClF2N5O2S
• Molecular Weight: 544.03 g/mol
• Exact Mass: 543.13
• IUPAC Name: 3-[[7-[1-(azetidin-3-yl)-6-chloro-3,4-dihydro-2H-quinolin-8-yl]thieno[3,2-b]pyridin-2-yl]methyl]-1-(2,2-difluoroethyl)pyrimidine-2,4-dione
• SMILES: O=c1ccn(CC(F)F)c(=O)n1Cc1cc2nccc(-c3cc(Cl)cc4c3N(C3CNC3)CCC4)c2s1
• InChI: InChI=1S/C26H24ClF2N5O2S/c27-16-8-15-2-1-6-33(17-11-30-12-17)24(15)20(9-16)19-3-5-31-21-10-18(37-25(19)21)13-34-23(35)4-7-32(26(34)36)14-22(28)29/h3-5,7-10,17,22,30H,1-2,6,11-14H2
• InChIKey: SKSKIQLWXPPDCL-UHFFFAOYSA-N
• XLogP: 3.98
• TPSA: 72.16 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	544.03
LogP ≤ 5	3.98
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 3-[[7-[1-(azetidin-3-yl)-6-chloro-3,4-dihydro-2H-quinolin-8-yl]thieno[3,2-b]pyridin-2-yl]methyl]-1-(2,2-difluoroethyl)pyrimidine-2,4-dione?

The IUPAC name of 3-[[7-[1-(azetidin-3-yl)-6-chloro-3,4-dihydro-2H-quinolin-8-yl]thieno[3,2-b]pyridin-2-yl]methyl]-1-(2,2-difluoroethyl)pyrimidine-2,4-dione (CID 170429123) is 3-[[7-[1-(azetidin-3-yl)-6-chloro-3,4-dihydro-2H-quinolin-8-yl]thieno[3,2-b]pyridin-2-yl]methyl]-1-(2,2-difluoroethyl)pyrimidine-2,4-dione.

What is the SMILES notation for 3-[[7-[1-(azetidin-3-yl)-6-chloro-3,4-dihydro-2H-quinolin-8-yl]thieno[3,2-b]pyridin-2-yl]methyl]-1-(2,2-difluoroethyl)pyrimidine-2,4-dione?

The canonical SMILES for 3-[[7-[1-(azetidin-3-yl)-6-chloro-3,4-dihydro-2H-quinolin-8-yl]thieno[3,2-b]pyridin-2-yl]methyl]-1-(2,2-difluoroethyl)pyrimidine-2,4-dione is O=c1ccn(CC(F)F)c(=O)n1Cc1cc2nccc(-c3cc(Cl)cc4c3N(C3CNC3)CCC4)c2s1.

What is the InChIKey of 3-[[7-[1-(azetidin-3-yl)-6-chloro-3,4-dihydro-2H-quinolin-8-yl]thieno[3,2-b]pyridin-2-yl]methyl]-1-(2,2-difluoroethyl)pyrimidine-2,4-dione?

The InChIKey is SKSKIQLWXPPDCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24ClF2N5O2S/c27-16-8-15-2-1-6-33(17-11-30-12-17)24(15)20(9-16)19-3-5-31-21-10-18(37-25(19)21)13-34-23(35)4-7-32(26(34)36)14-22(28)29/h3-5,7-10,17,22,30H,1-2,6,11-14H2.

What are the key properties of 3-[[7-[1-(azetidin-3-yl)-6-chloro-3,4-dihydro-2H-quinolin-8-yl]thieno[3,2-b]pyridin-2-yl]methyl]-1-(2,2-difluoroethyl)pyrimidine-2,4-dione?

3-[[7-[1-(azetidin-3-yl)-6-chloro-3,4-dihydro-2H-quinolin-8-yl]thieno[3,2-b]pyridin-2-yl]methyl]-1-(2,2-difluoroethyl)pyrimidine-2,4-dione has a molecular weight of 544.03 g/mol, XLogP of 3.98, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[7-[1-(azetidin-3-yl)-6-chloro-3,4-dihydro-2H-quinolin-8-yl]thieno[3,2-b]pyridin-2-yl]methyl]-1-(2,2-difluoroethyl)pyrimidine-2,4-dione is sourced from PubChem (CID 170429123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).