3-[[7-(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-difluoroethyl)pyrimidine-2,4-dione

C28H26ClF2N5O2S — CID 164871693

IUPAC3-[[7-(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-difluoroethyl)pyrimidine-2,4-dione
SMILESO=c1ccn(CC(F)F)c(=O)n1Cc1cc2nccc(-c3cc(Cl)cc4c3N(C3CCNC3)CC3CC43)c2s1
InChIInChI=1S/C28H26ClF2N5O2S/c29-16-8-21(26-22(9-16)20-7-15(20)12-35(26)17-1-4-32-11-17)19-2-5-33-23-10-18(39-27(19)23)13-36-25(37)3-6-34(28(36)38)14-24(30)31/h2-3,5-6,8-10,15,17,20,24,32H,1,4,7,11-14H2
InChIKeyFUQPCALVHOPYFH-UHFFFAOYSA-N
MW570.07 g/mol
LogP4.54
Rot. Bonds6

About 3-[[7-(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-difluoroethyl)pyrimidine-2,4-dione

3-[[7-(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-difluoroethyl)pyrimidine-2,4-dione (PubChem CID 164871693) has the molecular formula C28H26ClF2N5O2S and a molecular weight of 570.07 g/mol. Its IUPAC name is 3-[[7-(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-difluoroethyl)pyrimidine-2,4-dione.

Molecular Properties

Compound Name3-[[7-(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-difluoroethyl)pyrimidine-2,4-dione
PubChem CID164871693
Molecular FormulaC28H26ClF2N5O2S
Molecular Weight570.07 g/mol
Exact Mass569.15
IUPAC Name3-[[7-(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-difluoroethyl)pyrimidine-2,4-dione
SMILESO=c1ccn(CC(F)F)c(=O)n1Cc1cc2nccc(-c3cc(Cl)cc4c3N(C3CCNC3)CC3CC43)c2s1
InChIInChI=1S/C28H26ClF2N5O2S/c29-16-8-21(26-22(9-16)20-7-15(20)12-35(26)17-1-4-32-11-17)19-2-5-33-23-10-18(39-27(19)23)13-36-25(37)3-6-34(28(36)38)14-24(30)31/h2-3,5-6,8-10,15,17,20,24,32H,1,4,7,11-14H2
InChIKeyFUQPCALVHOPYFH-UHFFFAOYSA-N
XLogP4.54
TPSA72.16 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500570.07
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 3-[[7-(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-difluoroethyl)pyrimidine-2,4-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[[7-(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-difluoroethyl)pyrimidine-2,4-dione?
The IUPAC name of 3-[[7-(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-difluoroethyl)pyrimidine-2,4-dione (CID 164871693) is 3-[[7-(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-difluoroethyl)pyrimidine-2,4-dione.
What is the SMILES notation for 3-[[7-(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-difluoroethyl)pyrimidine-2,4-dione?
The canonical SMILES for 3-[[7-(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-difluoroethyl)pyrimidine-2,4-dione is O=c1ccn(CC(F)F)c(=O)n1Cc1cc2nccc(-c3cc(Cl)cc4c3N(C3CCNC3)CC3CC43)c2s1.
What is the InChIKey of 3-[[7-(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-difluoroethyl)pyrimidine-2,4-dione?
The InChIKey is FUQPCALVHOPYFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26ClF2N5O2S/c29-16-8-21(26-22(9-16)20-7-15(20)12-35(26)17-1-4-32-11-17)19-2-5-33-23-10-18(39-27(19)23)13-36-25(37)3-6-34(28(36)38)14-24(30)31/h2-3,5-6,8-10,15,17,20,24,32H,1,4,7,11-14H2.
What are the key properties of 3-[[7-(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-difluoroethyl)pyrimidine-2,4-dione?
3-[[7-(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-difluoroethyl)pyrimidine-2,4-dione has a molecular weight of 570.07 g/mol, XLogP of 4.54, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[7-(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-difluoroethyl)pyrimidine-2,4-dione is sourced from PubChem (CID 164871693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).