3-[[7-[1-(5-azaspiro[3.4]octan-7-yl)-6-chloro-3,4-dihydro-2H-quinolin-8-yl]thieno[3,2-b]pyridin-2-yl]methyl]-1-(difluoromethyl)pyrimidine-2,4-dione

C29H28ClF2N5O2S — CID 170428954

About 3-[[7-[1-(5-azaspiro[3.4]octan-7-yl)-6-chloro-3,4-dihydro-2H-quinolin-8-yl]thieno[3,2-b]pyridin-2-yl]methyl]-1-(difluoromethyl)pyrimidine-2,4-dione

3-[[7-[1-(5-azaspiro[3.4]octan-7-yl)-6-chloro-3,4-dihydro-2H-quinolin-8-yl]thieno[3,2-b]pyridin-2-yl]methyl]-1-(difluoromethyl)pyrimidine-2,4-dione (PubChem CID 170428954) has the molecular formula C29H28ClF2N5O2S and a molecular weight of 584.09 g/mol. Its IUPAC name is 3-[[7-[1-(5-azaspiro[3.4]octan-7-yl)-6-chloro-3,4-dihydro-2H-quinolin-8-yl]thieno[3,2-b]pyridin-2-yl]methyl]-1-(difluoromethyl)pyrimidine-2,4-dione.

Molecular Properties

• Compound Name: 3-[[7-[1-(5-azaspiro[3.4]octan-7-yl)-6-chloro-3,4-dihydro-2H-quinolin-8-yl]thieno[3,2-b]pyridin-2-yl]methyl]-1-(difluoromethyl)pyrimidine-2,4-dione
• PubChem CID: 170428954
• Molecular Formula: C29H28ClF2N5O2S
• Molecular Weight: 584.09 g/mol
• Exact Mass: 583.16
• IUPAC Name: 3-[[7-[1-(5-azaspiro[3.4]octan-7-yl)-6-chloro-3,4-dihydro-2H-quinolin-8-yl]thieno[3,2-b]pyridin-2-yl]methyl]-1-(difluoromethyl)pyrimidine-2,4-dione
• SMILES: O=c1ccn(C(F)F)c(=O)n1Cc1cc2nccc(-c3cc(Cl)cc4c3N(C3CNC5(CCC5)C3)CCC4)c2s1
• InChI: InChI=1S/C29H28ClF2N5O2S/c30-18-11-17-3-1-9-35(19-14-29(34-15-19)6-2-7-29)25(17)22(12-18)21-4-8-33-23-13-20(40-26(21)23)16-37-24(38)5-10-36(27(31)32)28(37)39/h4-5,8,10-13,19,27,34H,1-3,6-7,9,14-16H2
• InChIKey: NUSILTAPZPFJFP-UHFFFAOYSA-N
• XLogP: 5.42
• TPSA: 72.16 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	584.09
LogP ≤ 5	5.42
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 3-[[7-[1-(5-azaspiro[3.4]octan-7-yl)-6-chloro-3,4-dihydro-2H-quinolin-8-yl]thieno[3,2-b]pyridin-2-yl]methyl]-1-(difluoromethyl)pyrimidine-2,4-dione?

The IUPAC name of 3-[[7-[1-(5-azaspiro[3.4]octan-7-yl)-6-chloro-3,4-dihydro-2H-quinolin-8-yl]thieno[3,2-b]pyridin-2-yl]methyl]-1-(difluoromethyl)pyrimidine-2,4-dione (CID 170428954) is 3-[[7-[1-(5-azaspiro[3.4]octan-7-yl)-6-chloro-3,4-dihydro-2H-quinolin-8-yl]thieno[3,2-b]pyridin-2-yl]methyl]-1-(difluoromethyl)pyrimidine-2,4-dione.

What is the SMILES notation for 3-[[7-[1-(5-azaspiro[3.4]octan-7-yl)-6-chloro-3,4-dihydro-2H-quinolin-8-yl]thieno[3,2-b]pyridin-2-yl]methyl]-1-(difluoromethyl)pyrimidine-2,4-dione?

The canonical SMILES for 3-[[7-[1-(5-azaspiro[3.4]octan-7-yl)-6-chloro-3,4-dihydro-2H-quinolin-8-yl]thieno[3,2-b]pyridin-2-yl]methyl]-1-(difluoromethyl)pyrimidine-2,4-dione is O=c1ccn(C(F)F)c(=O)n1Cc1cc2nccc(-c3cc(Cl)cc4c3N(C3CNC5(CCC5)C3)CCC4)c2s1.

What is the InChIKey of 3-[[7-[1-(5-azaspiro[3.4]octan-7-yl)-6-chloro-3,4-dihydro-2H-quinolin-8-yl]thieno[3,2-b]pyridin-2-yl]methyl]-1-(difluoromethyl)pyrimidine-2,4-dione?

The InChIKey is NUSILTAPZPFJFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28ClF2N5O2S/c30-18-11-17-3-1-9-35(19-14-29(34-15-19)6-2-7-29)25(17)22(12-18)21-4-8-33-23-13-20(40-26(21)23)16-37-24(38)5-10-36(27(31)32)28(37)39/h4-5,8,10-13,19,27,34H,1-3,6-7,9,14-16H2.

What are the key properties of 3-[[7-[1-(5-azaspiro[3.4]octan-7-yl)-6-chloro-3,4-dihydro-2H-quinolin-8-yl]thieno[3,2-b]pyridin-2-yl]methyl]-1-(difluoromethyl)pyrimidine-2,4-dione?

3-[[7-[1-(5-azaspiro[3.4]octan-7-yl)-6-chloro-3,4-dihydro-2H-quinolin-8-yl]thieno[3,2-b]pyridin-2-yl]methyl]-1-(difluoromethyl)pyrimidine-2,4-dione has a molecular weight of 584.09 g/mol, XLogP of 5.42, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[7-[1-(5-azaspiro[3.4]octan-7-yl)-6-chloro-3,4-dihydro-2H-quinolin-8-yl]thieno[3,2-b]pyridin-2-yl]methyl]-1-(difluoromethyl)pyrimidine-2,4-dione is sourced from PubChem (CID 170428954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).