3-[[7-[5-chloro-2-[3-(3-methoxypyrrolidin-1-yl)cyclobutyl]oxy-3-methylphenyl]thieno[3,2-b]pyridin-2-yl]methyl]-1-(2,2,2-trifluoroethyl)pyrimidine-2,4-dione

C30H30ClF3N4O4S — CID 138610519

IUPAC3-[[7-[5-chloro-2-[3-(3-methoxypyrrolidin-1-yl)cyclobutyl]oxy-3-methylphenyl]thieno[3,2-b]pyridin-2-yl]methyl]-1-(2,2,2-trifluoroethyl)pyrimidine-2,4-dione
SMILESCOC1CCN(C2CC(Oc3c(C)cc(Cl)cc3-c3ccnc4cc(Cn5c(=O)ccn(CC(F)(F)F)c5=O)sc34)C2)C1
InChIInChI=1S/C30H30ClF3N4O4S/c1-17-9-18(31)10-24(27(17)42-21-11-19(12-21)36-7-4-20(14-36)41-2)23-3-6-35-25-13-22(43-28(23)25)15-38-26(39)5-8-37(29(38)40)16-30(32,33)34/h3,5-6,8-10,13,19-21H,4,7,11-12,14-16H2,1-2H3
InChIKeyYUOCZRBOTFNLEE-UHFFFAOYSA-N
MW635.11 g/mol
LogP5.49
Rot. Bonds8

About 3-[[7-[5-chloro-2-[3-(3-methoxypyrrolidin-1-yl)cyclobutyl]oxy-3-methylphenyl]thieno[3,2-b]pyridin-2-yl]methyl]-1-(2,2,2-trifluoroethyl)pyrimidine-2,4-dione

3-[[7-[5-chloro-2-[3-(3-methoxypyrrolidin-1-yl)cyclobutyl]oxy-3-methylphenyl]thieno[3,2-b]pyridin-2-yl]methyl]-1-(2,2,2-trifluoroethyl)pyrimidine-2,4-dione (PubChem CID 138610519) has the molecular formula C30H30ClF3N4O4S and a molecular weight of 635.11 g/mol. Its IUPAC name is 3-[[7-[5-chloro-2-[3-(3-methoxypyrrolidin-1-yl)cyclobutyl]oxy-3-methylphenyl]thieno[3,2-b]pyridin-2-yl]methyl]-1-(2,2,2-trifluoroethyl)pyrimidine-2,4-dione.

Molecular Properties

Compound Name3-[[7-[5-chloro-2-[3-(3-methoxypyrrolidin-1-yl)cyclobutyl]oxy-3-methylphenyl]thieno[3,2-b]pyridin-2-yl]methyl]-1-(2,2,2-trifluoroethyl)pyrimidine-2,4-dione
PubChem CID138610519
Molecular FormulaC30H30ClF3N4O4S
Molecular Weight635.11 g/mol
Exact Mass634.16
IUPAC Name3-[[7-[5-chloro-2-[3-(3-methoxypyrrolidin-1-yl)cyclobutyl]oxy-3-methylphenyl]thieno[3,2-b]pyridin-2-yl]methyl]-1-(2,2,2-trifluoroethyl)pyrimidine-2,4-dione
SMILESCOC1CCN(C2CC(Oc3c(C)cc(Cl)cc3-c3ccnc4cc(Cn5c(=O)ccn(CC(F)(F)F)c5=O)sc34)C2)C1
InChIInChI=1S/C30H30ClF3N4O4S/c1-17-9-18(31)10-24(27(17)42-21-11-19(12-21)36-7-4-20(14-36)41-2)23-3-6-35-25-13-22(43-28(23)25)15-38-26(39)5-8-37(29(38)40)16-30(32,33)34/h3,5-6,8-10,13,19-21H,4,7,11-12,14-16H2,1-2H3
InChIKeyYUOCZRBOTFNLEE-UHFFFAOYSA-N
XLogP5.49
TPSA78.59 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500635.11
LogP ≤ 55.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze 3-[[7-[5-chloro-2-[3-(3-methoxypyrrolidin-1-yl)cyclobutyl]oxy-3-methylphenyl]thieno[3,2-b]pyridin-2-yl]methyl]-1-(2,2,2-trifluoroethyl)pyrimidine-2,4-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[[7-[5-chloro-2-[3-(3-methoxypyrrolidin-1-yl)cyclobutyl]oxy-3-methylphenyl]thieno[3,2-b]pyridin-2-yl]methyl]-1-(2,2,2-trifluoroethyl)pyrimidine-2,4-dione?
The IUPAC name of 3-[[7-[5-chloro-2-[3-(3-methoxypyrrolidin-1-yl)cyclobutyl]oxy-3-methylphenyl]thieno[3,2-b]pyridin-2-yl]methyl]-1-(2,2,2-trifluoroethyl)pyrimidine-2,4-dione (CID 138610519) is 3-[[7-[5-chloro-2-[3-(3-methoxypyrrolidin-1-yl)cyclobutyl]oxy-3-methylphenyl]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-[5-chloro-2-[3-(3-methoxypyrrolidin-1-yl)cyclobutyl]oxy-3-methylphenyl]thieno[3,2-b]pyridin-2-yl]methyl]-1-(2,2,2-trifluoroethyl)pyrimidine-2,4-dione?
The canonical SMILES for 3-[[7-[5-chloro-2-[3-(3-methoxypyrrolidin-1-yl)cyclobutyl]oxy-3-methylphenyl]thieno[3,2-b]pyridin-2-yl]methyl]-1-(2,2,2-trifluoroethyl)pyrimidine-2,4-dione is COC1CCN(C2CC(Oc3c(C)cc(Cl)cc3-c3ccnc4cc(Cn5c(=O)ccn(CC(F)(F)F)c5=O)sc34)C2)C1.
What is the InChIKey of 3-[[7-[5-chloro-2-[3-(3-methoxypyrrolidin-1-yl)cyclobutyl]oxy-3-methylphenyl]thieno[3,2-b]pyridin-2-yl]methyl]-1-(2,2,2-trifluoroethyl)pyrimidine-2,4-dione?
The InChIKey is YUOCZRBOTFNLEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30ClF3N4O4S/c1-17-9-18(31)10-24(27(17)42-21-11-19(12-21)36-7-4-20(14-36)41-2)23-3-6-35-25-13-22(43-28(23)25)15-38-26(39)5-8-37(29(38)40)16-30(32,33)34/h3,5-6,8-10,13,19-21H,4,7,11-12,14-16H2,1-2H3.
What are the key properties of 3-[[7-[5-chloro-2-[3-(3-methoxypyrrolidin-1-yl)cyclobutyl]oxy-3-methylphenyl]thieno[3,2-b]pyridin-2-yl]methyl]-1-(2,2,2-trifluoroethyl)pyrimidine-2,4-dione?
3-[[7-[5-chloro-2-[3-(3-methoxypyrrolidin-1-yl)cyclobutyl]oxy-3-methylphenyl]thieno[3,2-b]pyridin-2-yl]methyl]-1-(2,2,2-trifluoroethyl)pyrimidine-2,4-dione has a molecular weight of 635.11 g/mol, XLogP of 5.49, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[7-[5-chloro-2-[3-(3-methoxypyrrolidin-1-yl)cyclobutyl]oxy-3-methylphenyl]thieno[3,2-b]pyridin-2-yl]methyl]-1-(2,2,2-trifluoroethyl)pyrimidine-2,4-dione is sourced from PubChem (CID 138610519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).