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

C27H26ClF3N4O3S — CID 138609779

IUPAC3-[[7-[5-chloro-3-methyl-2-[(3R,4R)-4-methylpiperidin-3-yl]oxyphenyl]thieno[3,2-b]pyridin-2-yl]methyl]-1-(2,2,2-trifluoroethyl)pyrimidine-2,4-dione
SMILESCc1cc(Cl)cc(-c2ccnc3cc(Cn4c(=O)ccn(CC(F)(F)F)c4=O)sc23)c1O[C@H]1CNCC[C@H]1C
InChIInChI=1S/C27H26ClF3N4O3S/c1-15-3-6-32-12-22(15)38-24-16(2)9-17(28)10-20(24)19-4-7-33-21-11-18(39-25(19)21)13-35-23(36)5-8-34(26(35)37)14-27(29,30)31/h4-5,7-11,15,22,32H,3,6,12-14H2,1-2H3/t15-,22+/m1/s1
InChIKeyIBPPKCTUEISRHV-QRQCRPRQSA-N
MW579.04 g/mol
LogP5.24
Rot. Bonds6

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

3-[[7-[5-chloro-3-methyl-2-[(3R,4R)-4-methylpiperidin-3-yl]oxyphenyl]thieno[3,2-b]pyridin-2-yl]methyl]-1-(2,2,2-trifluoroethyl)pyrimidine-2,4-dione (PubChem CID 138609779) has the molecular formula C27H26ClF3N4O3S and a molecular weight of 579.04 g/mol. Its IUPAC name is 3-[[7-[5-chloro-3-methyl-2-[(3R,4R)-4-methylpiperidin-3-yl]oxyphenyl]thieno[3,2-b]pyridin-2-yl]methyl]-1-(2,2,2-trifluoroethyl)pyrimidine-2,4-dione.

Molecular Properties

Compound Name3-[[7-[5-chloro-3-methyl-2-[(3R,4R)-4-methylpiperidin-3-yl]oxyphenyl]thieno[3,2-b]pyridin-2-yl]methyl]-1-(2,2,2-trifluoroethyl)pyrimidine-2,4-dione
PubChem CID138609779
Molecular FormulaC27H26ClF3N4O3S
Molecular Weight579.04 g/mol
Exact Mass578.14
IUPAC Name3-[[7-[5-chloro-3-methyl-2-[(3R,4R)-4-methylpiperidin-3-yl]oxyphenyl]thieno[3,2-b]pyridin-2-yl]methyl]-1-(2,2,2-trifluoroethyl)pyrimidine-2,4-dione
SMILESCc1cc(Cl)cc(-c2ccnc3cc(Cn4c(=O)ccn(CC(F)(F)F)c4=O)sc23)c1O[C@H]1CNCC[C@H]1C
InChIInChI=1S/C27H26ClF3N4O3S/c1-15-3-6-32-12-22(15)38-24-16(2)9-17(28)10-20(24)19-4-7-33-21-11-18(39-25(19)21)13-35-23(36)5-8-34(26(35)37)14-27(29,30)31/h4-5,7-11,15,22,32H,3,6,12-14H2,1-2H3/t15-,22+/m1/s1
InChIKeyIBPPKCTUEISRHV-QRQCRPRQSA-N
XLogP5.24
TPSA78.15 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500579.04
LogP ≤ 55.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 3-[[7-[5-chloro-3-methyl-2-[(3R,4R)-4-methylpiperidin-3-yl]oxyphenyl]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-3-methyl-2-[(3R,4R)-4-methylpiperidin-3-yl]oxyphenyl]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-3-methyl-2-[(3R,4R)-4-methylpiperidin-3-yl]oxyphenyl]thieno[3,2-b]pyridin-2-yl]methyl]-1-(2,2,2-trifluoroethyl)pyrimidine-2,4-dione (CID 138609779) is 3-[[7-[5-chloro-3-methyl-2-[(3R,4R)-4-methylpiperidin-3-yl]oxyphenyl]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-3-methyl-2-[(3R,4R)-4-methylpiperidin-3-yl]oxyphenyl]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-3-methyl-2-[(3R,4R)-4-methylpiperidin-3-yl]oxyphenyl]thieno[3,2-b]pyridin-2-yl]methyl]-1-(2,2,2-trifluoroethyl)pyrimidine-2,4-dione is Cc1cc(Cl)cc(-c2ccnc3cc(Cn4c(=O)ccn(CC(F)(F)F)c4=O)sc23)c1O[C@H]1CNCC[C@H]1C.
What is the InChIKey of 3-[[7-[5-chloro-3-methyl-2-[(3R,4R)-4-methylpiperidin-3-yl]oxyphenyl]thieno[3,2-b]pyridin-2-yl]methyl]-1-(2,2,2-trifluoroethyl)pyrimidine-2,4-dione?
The InChIKey is IBPPKCTUEISRHV-QRQCRPRQSA-N. The full InChI is InChI=1S/C27H26ClF3N4O3S/c1-15-3-6-32-12-22(15)38-24-16(2)9-17(28)10-20(24)19-4-7-33-21-11-18(39-25(19)21)13-35-23(36)5-8-34(26(35)37)14-27(29,30)31/h4-5,7-11,15,22,32H,3,6,12-14H2,1-2H3/t15-,22+/m1/s1.
What are the key properties of 3-[[7-[5-chloro-3-methyl-2-[(3R,4R)-4-methylpiperidin-3-yl]oxyphenyl]thieno[3,2-b]pyridin-2-yl]methyl]-1-(2,2,2-trifluoroethyl)pyrimidine-2,4-dione?
3-[[7-[5-chloro-3-methyl-2-[(3R,4R)-4-methylpiperidin-3-yl]oxyphenyl]thieno[3,2-b]pyridin-2-yl]methyl]-1-(2,2,2-trifluoroethyl)pyrimidine-2,4-dione has a molecular weight of 579.04 g/mol, XLogP of 5.24, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[7-[5-chloro-3-methyl-2-[(3R,4R)-4-methylpiperidin-3-yl]oxyphenyl]thieno[3,2-b]pyridin-2-yl]methyl]-1-(2,2,2-trifluoroethyl)pyrimidine-2,4-dione is sourced from PubChem (CID 138609779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).