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

C28H28ClF2N5O3S — CID 170429081

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

3-[[7-(6-chloro-1-pyrrolidin-3-yl-3,4-dihydro-2H-quinolin-8-yl)thieno[3,2-b]pyridin-2-yl]methyl]-1-[2-(difluoromethoxy)ethyl]pyrimidine-2,4-dione (PubChem CID 170429081) has the molecular formula C28H28ClF2N5O3S and a molecular weight of 588.08 g/mol. Its IUPAC name is 3-[[7-(6-chloro-1-pyrrolidin-3-yl-3,4-dihydro-2H-quinolin-8-yl)thieno[3,2-b]pyridin-2-yl]methyl]-1-[2-(difluoromethoxy)ethyl]pyrimidine-2,4-dione.

Molecular Properties

• Compound Name: 3-[[7-(6-chloro-1-pyrrolidin-3-yl-3,4-dihydro-2H-quinolin-8-yl)thieno[3,2-b]pyridin-2-yl]methyl]-1-[2-(difluoromethoxy)ethyl]pyrimidine-2,4-dione
• PubChem CID: 170429081
• Molecular Formula: C28H28ClF2N5O3S
• Molecular Weight: 588.08 g/mol
• Exact Mass: 587.16
• IUPAC Name: 3-[[7-(6-chloro-1-pyrrolidin-3-yl-3,4-dihydro-2H-quinolin-8-yl)thieno[3,2-b]pyridin-2-yl]methyl]-1-[2-(difluoromethoxy)ethyl]pyrimidine-2,4-dione
• SMILES: O=c1ccn(CCOC(F)F)c(=O)n1Cc1cc2nccc(-c3cc(Cl)cc4c3N(C3CCNC3)CCC4)c2s1
• InChI: InChI=1S/C28H28ClF2N5O3S/c29-18-12-17-2-1-8-35(19-3-6-32-15-19)25(17)22(13-18)21-4-7-33-23-14-20(40-26(21)23)16-36-24(37)5-9-34(28(36)38)10-11-39-27(30)31/h4-5,7,9,12-14,19,27,32H,1-3,6,8,10-11,15-16H2
• InChIKey: FKHLCWHAHPRSJH-UHFFFAOYSA-N
• XLogP: 4.34
• TPSA: 81.39 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	588.08
LogP ≤ 5	4.34
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of 3-[[7-(6-chloro-1-pyrrolidin-3-yl-3,4-dihydro-2H-quinolin-8-yl)thieno[3,2-b]pyridin-2-yl]methyl]-1-[2-(difluoromethoxy)ethyl]pyrimidine-2,4-dione (CID 170429081) is 3-[[7-(6-chloro-1-pyrrolidin-3-yl-3,4-dihydro-2H-quinolin-8-yl)thieno[3,2-b]pyridin-2-yl]methyl]-1-[2-(difluoromethoxy)ethyl]pyrimidine-2,4-dione.

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

The canonical SMILES for 3-[[7-(6-chloro-1-pyrrolidin-3-yl-3,4-dihydro-2H-quinolin-8-yl)thieno[3,2-b]pyridin-2-yl]methyl]-1-[2-(difluoromethoxy)ethyl]pyrimidine-2,4-dione is O=c1ccn(CCOC(F)F)c(=O)n1Cc1cc2nccc(-c3cc(Cl)cc4c3N(C3CCNC3)CCC4)c2s1.

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

The InChIKey is FKHLCWHAHPRSJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28ClF2N5O3S/c29-18-12-17-2-1-8-35(19-3-6-32-15-19)25(17)22(13-18)21-4-7-33-23-14-20(40-26(21)23)16-36-24(37)5-9-34(28(36)38)10-11-39-27(30)31/h4-5,7,9,12-14,19,27,32H,1-3,6,8,10-11,15-16H2.

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

3-[[7-(6-chloro-1-pyrrolidin-3-yl-3,4-dihydro-2H-quinolin-8-yl)thieno[3,2-b]pyridin-2-yl]methyl]-1-[2-(difluoromethoxy)ethyl]pyrimidine-2,4-dione has a molecular weight of 588.08 g/mol, XLogP of 4.34, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[7-(6-chloro-1-pyrrolidin-3-yl-3,4-dihydro-2H-quinolin-8-yl)thieno[3,2-b]pyridin-2-yl]methyl]-1-[2-(difluoromethoxy)ethyl]pyrimidine-2,4-dione is sourced from PubChem (CID 170429081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).