3-[[7-[(1aS,7bR)-6-chloro-3-pyrrolidin-3-yl-1,1a,2,7b-tetrahydrocyclopropa[c]quinolin-4-yl]thieno[3,2-b]pyridin-2-yl]methyl]-1-(2,2,2-trifluoroethyl)pyrimidine-2,4-dione

C28H25ClF3N5O2S — CID 174233700

About 3-[[7-[(1aS,7bR)-6-chloro-3-pyrrolidin-3-yl-1,1a,2,7b-tetrahydrocyclopropa[c]quinolin-4-yl]thieno[3,2-b]pyridin-2-yl]methyl]-1-(2,2,2-trifluoroethyl)pyrimidine-2,4-dione

3-[[7-[(1aS,7bR)-6-chloro-3-pyrrolidin-3-yl-1,1a,2,7b-tetrahydrocyclopropa[c]quinolin-4-yl]thieno[3,2-b]pyridin-2-yl]methyl]-1-(2,2,2-trifluoroethyl)pyrimidine-2,4-dione (PubChem CID 174233700) has the molecular formula C28H25ClF3N5O2S and a molecular weight of 588.06 g/mol. Its IUPAC name is 3-[[7-[(1aS,7bR)-6-chloro-3-pyrrolidin-3-yl-1,1a,2,7b-tetrahydrocyclopropa[c]quinolin-4-yl]thieno[3,2-b]pyridin-2-yl]methyl]-1-(2,2,2-trifluoroethyl)pyrimidine-2,4-dione.

Molecular Properties

• Compound Name: 3-[[7-[(1aS,7bR)-6-chloro-3-pyrrolidin-3-yl-1,1a,2,7b-tetrahydrocyclopropa[c]quinolin-4-yl]thieno[3,2-b]pyridin-2-yl]methyl]-1-(2,2,2-trifluoroethyl)pyrimidine-2,4-dione
• PubChem CID: 174233700
• Molecular Formula: C28H25ClF3N5O2S
• Molecular Weight: 588.06 g/mol
• Exact Mass: 587.14
• IUPAC Name: 3-[[7-[(1aS,7bR)-6-chloro-3-pyrrolidin-3-yl-1,1a,2,7b-tetrahydrocyclopropa[c]quinolin-4-yl]thieno[3,2-b]pyridin-2-yl]methyl]-1-(2,2,2-trifluoroethyl)pyrimidine-2,4-dione
• SMILES: O=c1ccn(CC(F)(F)F)c(=O)n1Cc1cc2nccc(-c3cc(Cl)cc4c3N(C3CCNC3)C[C@H]3C[C@@H]43)c2s1
• InChI: InChI=1S/C28H25ClF3N5O2S/c29-16-8-21(25-22(9-16)20-7-15(20)12-36(25)17-1-4-33-11-17)19-2-5-34-23-10-18(40-26(19)23)13-37-24(38)3-6-35(27(37)39)14-28(30,31)32/h2-3,5-6,8-10,15,17,20,33H,1,4,7,11-14H2/t15-,17?,20-/m1/s1
• InChIKey: RXJBLVDBRCVEHA-QMBUQHDCSA-N
• XLogP: 4.84
• TPSA: 72.16 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	588.06
LogP ≤ 5	4.84
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 3-[[7-[(1aS,7bR)-6-chloro-3-pyrrolidin-3-yl-1,1a,2,7b-tetrahydrocyclopropa[c]quinolin-4-yl]thieno[3,2-b]pyridin-2-yl]methyl]-1-(2,2,2-trifluoroethyl)pyrimidine-2,4-dione?

The IUPAC name of 3-[[7-[(1aS,7bR)-6-chloro-3-pyrrolidin-3-yl-1,1a,2,7b-tetrahydrocyclopropa[c]quinolin-4-yl]thieno[3,2-b]pyridin-2-yl]methyl]-1-(2,2,2-trifluoroethyl)pyrimidine-2,4-dione (CID 174233700) is 3-[[7-[(1aS,7bR)-6-chloro-3-pyrrolidin-3-yl-1,1a,2,7b-tetrahydrocyclopropa[c]quinolin-4-yl]thieno[3,2-b]pyridin-2-yl]methyl]-1-(2,2,2-trifluoroethyl)pyrimidine-2,4-dione.

What is the SMILES notation for 3-[[7-[(1aS,7bR)-6-chloro-3-pyrrolidin-3-yl-1,1a,2,7b-tetrahydrocyclopropa[c]quinolin-4-yl]thieno[3,2-b]pyridin-2-yl]methyl]-1-(2,2,2-trifluoroethyl)pyrimidine-2,4-dione?

The canonical SMILES for 3-[[7-[(1aS,7bR)-6-chloro-3-pyrrolidin-3-yl-1,1a,2,7b-tetrahydrocyclopropa[c]quinolin-4-yl]thieno[3,2-b]pyridin-2-yl]methyl]-1-(2,2,2-trifluoroethyl)pyrimidine-2,4-dione is O=c1ccn(CC(F)(F)F)c(=O)n1Cc1cc2nccc(-c3cc(Cl)cc4c3N(C3CCNC3)C[C@H]3C[C@@H]43)c2s1.

What is the InChIKey of 3-[[7-[(1aS,7bR)-6-chloro-3-pyrrolidin-3-yl-1,1a,2,7b-tetrahydrocyclopropa[c]quinolin-4-yl]thieno[3,2-b]pyridin-2-yl]methyl]-1-(2,2,2-trifluoroethyl)pyrimidine-2,4-dione?

The InChIKey is RXJBLVDBRCVEHA-QMBUQHDCSA-N. The full InChI is InChI=1S/C28H25ClF3N5O2S/c29-16-8-21(25-22(9-16)20-7-15(20)12-36(25)17-1-4-33-11-17)19-2-5-34-23-10-18(40-26(19)23)13-37-24(38)3-6-35(27(37)39)14-28(30,31)32/h2-3,5-6,8-10,15,17,20,33H,1,4,7,11-14H2/t15-,17?,20-/m1/s1.

What are the key properties of 3-[[7-[(1aS,7bR)-6-chloro-3-pyrrolidin-3-yl-1,1a,2,7b-tetrahydrocyclopropa[c]quinolin-4-yl]thieno[3,2-b]pyridin-2-yl]methyl]-1-(2,2,2-trifluoroethyl)pyrimidine-2,4-dione?

3-[[7-[(1aS,7bR)-6-chloro-3-pyrrolidin-3-yl-1,1a,2,7b-tetrahydrocyclopropa[c]quinolin-4-yl]thieno[3,2-b]pyridin-2-yl]methyl]-1-(2,2,2-trifluoroethyl)pyrimidine-2,4-dione has a molecular weight of 588.06 g/mol, XLogP of 4.84, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[7-[(1aS,7bR)-6-chloro-3-pyrrolidin-3-yl-1,1a,2,7b-tetrahydrocyclopropa[c]quinolin-4-yl]thieno[3,2-b]pyridin-2-yl]methyl]-1-(2,2,2-trifluoroethyl)pyrimidine-2,4-dione is sourced from PubChem (CID 174233700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).