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

C30H32ClF3N4O4S — CID 138610093

IUPAC3-[[7-[5-chloro-2-[(3R,4R)-1-(2-methoxyethyl)-3-methylpiperidin-4-yl]oxy-3-methylphenyl]thieno[3,2-b]pyridin-2-yl]methyl]-1-(2,2,2-trifluoroethyl)pyrimidine-2,4-dione
SMILESCOCCN1CC[C@@H](Oc2c(C)cc(Cl)cc2-c2ccnc3cc(Cn4c(=O)ccn(CC(F)(F)F)c4=O)sc23)[C@H](C)C1
InChIInChI=1S/C30H32ClF3N4O4S/c1-18-12-20(31)13-23(27(18)42-25-5-8-36(10-11-41-3)15-19(25)2)22-4-7-35-24-14-21(43-28(22)24)16-38-26(39)6-9-37(29(38)40)17-30(32,33)34/h4,6-7,9,12-14,19,25H,5,8,10-11,15-17H2,1-3H3/t19-,25-/m1/s1
InChIKeyLFJBBSSUJOJSBS-KBMIEXCESA-N
MW637.12 g/mol
LogP5.59
Rot. Bonds9

About 3-[[7-[5-chloro-2-[(3R,4R)-1-(2-methoxyethyl)-3-methylpiperidin-4-yl]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-[(3R,4R)-1-(2-methoxyethyl)-3-methylpiperidin-4-yl]oxy-3-methylphenyl]thieno[3,2-b]pyridin-2-yl]methyl]-1-(2,2,2-trifluoroethyl)pyrimidine-2,4-dione (PubChem CID 138610093) has the molecular formula C30H32ClF3N4O4S and a molecular weight of 637.12 g/mol. Its IUPAC name is 3-[[7-[5-chloro-2-[(3R,4R)-1-(2-methoxyethyl)-3-methylpiperidin-4-yl]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-[(3R,4R)-1-(2-methoxyethyl)-3-methylpiperidin-4-yl]oxy-3-methylphenyl]thieno[3,2-b]pyridin-2-yl]methyl]-1-(2,2,2-trifluoroethyl)pyrimidine-2,4-dione
PubChem CID138610093
Molecular FormulaC30H32ClF3N4O4S
Molecular Weight637.12 g/mol
Exact Mass636.18
IUPAC Name3-[[7-[5-chloro-2-[(3R,4R)-1-(2-methoxyethyl)-3-methylpiperidin-4-yl]oxy-3-methylphenyl]thieno[3,2-b]pyridin-2-yl]methyl]-1-(2,2,2-trifluoroethyl)pyrimidine-2,4-dione
SMILESCOCCN1CC[C@@H](Oc2c(C)cc(Cl)cc2-c2ccnc3cc(Cn4c(=O)ccn(CC(F)(F)F)c4=O)sc23)[C@H](C)C1
InChIInChI=1S/C30H32ClF3N4O4S/c1-18-12-20(31)13-23(27(18)42-25-5-8-36(10-11-41-3)15-19(25)2)22-4-7-35-24-14-21(43-28(22)24)16-38-26(39)6-9-37(29(38)40)17-30(32,33)34/h4,6-7,9,12-14,19,25H,5,8,10-11,15-17H2,1-3H3/t19-,25-/m1/s1
InChIKeyLFJBBSSUJOJSBS-KBMIEXCESA-N
XLogP5.59
TPSA78.59 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500637.12
LogP ≤ 55.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze 3-[[7-[5-chloro-2-[(3R,4R)-1-(2-methoxyethyl)-3-methylpiperidin-4-yl]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-[(3R,4R)-1-(2-methoxyethyl)-3-methylpiperidin-4-yl]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-[(3R,4R)-1-(2-methoxyethyl)-3-methylpiperidin-4-yl]oxy-3-methylphenyl]thieno[3,2-b]pyridin-2-yl]methyl]-1-(2,2,2-trifluoroethyl)pyrimidine-2,4-dione (CID 138610093) is 3-[[7-[5-chloro-2-[(3R,4R)-1-(2-methoxyethyl)-3-methylpiperidin-4-yl]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-[(3R,4R)-1-(2-methoxyethyl)-3-methylpiperidin-4-yl]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-[(3R,4R)-1-(2-methoxyethyl)-3-methylpiperidin-4-yl]oxy-3-methylphenyl]thieno[3,2-b]pyridin-2-yl]methyl]-1-(2,2,2-trifluoroethyl)pyrimidine-2,4-dione is COCCN1CC[C@@H](Oc2c(C)cc(Cl)cc2-c2ccnc3cc(Cn4c(=O)ccn(CC(F)(F)F)c4=O)sc23)[C@H](C)C1.
What is the InChIKey of 3-[[7-[5-chloro-2-[(3R,4R)-1-(2-methoxyethyl)-3-methylpiperidin-4-yl]oxy-3-methylphenyl]thieno[3,2-b]pyridin-2-yl]methyl]-1-(2,2,2-trifluoroethyl)pyrimidine-2,4-dione?
The InChIKey is LFJBBSSUJOJSBS-KBMIEXCESA-N. The full InChI is InChI=1S/C30H32ClF3N4O4S/c1-18-12-20(31)13-23(27(18)42-25-5-8-36(10-11-41-3)15-19(25)2)22-4-7-35-24-14-21(43-28(22)24)16-38-26(39)6-9-37(29(38)40)17-30(32,33)34/h4,6-7,9,12-14,19,25H,5,8,10-11,15-17H2,1-3H3/t19-,25-/m1/s1.
What are the key properties of 3-[[7-[5-chloro-2-[(3R,4R)-1-(2-methoxyethyl)-3-methylpiperidin-4-yl]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-[(3R,4R)-1-(2-methoxyethyl)-3-methylpiperidin-4-yl]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 637.12 g/mol, XLogP of 5.59, 9 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-[(3R,4R)-1-(2-methoxyethyl)-3-methylpiperidin-4-yl]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 138610093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).