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

C29H28ClF3N4O4S — CID 138610410

IUPAC3-[[7-[5-chloro-3-methyl-2-[(3S,4S)-4-methyl-1-(oxetan-3-yl)pyrrolidin-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]1CN(C2COC2)C[C@@H]1C
InChIInChI=1S/C29H28ClF3N4O4S/c1-16-7-18(30)8-22(26(16)41-24-12-36(10-17(24)2)19-13-40-14-19)21-3-5-34-23-9-20(42-27(21)23)11-37-25(38)4-6-35(28(37)39)15-29(31,32)33/h3-9,17,19,24H,10-15H2,1-2H3/t17-,24+/m0/s1
InChIKeyNTAOKZFTEFRRBS-BXKMTCNYSA-N
MW621.08 g/mol
LogP4.96
Rot. Bonds7

About 3-[[7-[5-chloro-3-methyl-2-[(3S,4S)-4-methyl-1-(oxetan-3-yl)pyrrolidin-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-[(3S,4S)-4-methyl-1-(oxetan-3-yl)pyrrolidin-3-yl]oxyphenyl]thieno[3,2-b]pyridin-2-yl]methyl]-1-(2,2,2-trifluoroethyl)pyrimidine-2,4-dione (PubChem CID 138610410) has the molecular formula C29H28ClF3N4O4S and a molecular weight of 621.08 g/mol. Its IUPAC name is 3-[[7-[5-chloro-3-methyl-2-[(3S,4S)-4-methyl-1-(oxetan-3-yl)pyrrolidin-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-[(3S,4S)-4-methyl-1-(oxetan-3-yl)pyrrolidin-3-yl]oxyphenyl]thieno[3,2-b]pyridin-2-yl]methyl]-1-(2,2,2-trifluoroethyl)pyrimidine-2,4-dione
PubChem CID138610410
Molecular FormulaC29H28ClF3N4O4S
Molecular Weight621.08 g/mol
Exact Mass620.15
IUPAC Name3-[[7-[5-chloro-3-methyl-2-[(3S,4S)-4-methyl-1-(oxetan-3-yl)pyrrolidin-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]1CN(C2COC2)C[C@@H]1C
InChIInChI=1S/C29H28ClF3N4O4S/c1-16-7-18(30)8-22(26(16)41-24-12-36(10-17(24)2)19-13-40-14-19)21-3-5-34-23-9-20(42-27(21)23)11-37-25(38)4-6-35(28(37)39)15-29(31,32)33/h3-9,17,19,24H,10-15H2,1-2H3/t17-,24+/m0/s1
InChIKeyNTAOKZFTEFRRBS-BXKMTCNYSA-N
XLogP4.96
TPSA78.59 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500621.08
LogP ≤ 54.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze 3-[[7-[5-chloro-3-methyl-2-[(3S,4S)-4-methyl-1-(oxetan-3-yl)pyrrolidin-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-[(3S,4S)-4-methyl-1-(oxetan-3-yl)pyrrolidin-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-[(3S,4S)-4-methyl-1-(oxetan-3-yl)pyrrolidin-3-yl]oxyphenyl]thieno[3,2-b]pyridin-2-yl]methyl]-1-(2,2,2-trifluoroethyl)pyrimidine-2,4-dione (CID 138610410) is 3-[[7-[5-chloro-3-methyl-2-[(3S,4S)-4-methyl-1-(oxetan-3-yl)pyrrolidin-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-[(3S,4S)-4-methyl-1-(oxetan-3-yl)pyrrolidin-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-[(3S,4S)-4-methyl-1-(oxetan-3-yl)pyrrolidin-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]1CN(C2COC2)C[C@@H]1C.
What is the InChIKey of 3-[[7-[5-chloro-3-methyl-2-[(3S,4S)-4-methyl-1-(oxetan-3-yl)pyrrolidin-3-yl]oxyphenyl]thieno[3,2-b]pyridin-2-yl]methyl]-1-(2,2,2-trifluoroethyl)pyrimidine-2,4-dione?
The InChIKey is NTAOKZFTEFRRBS-BXKMTCNYSA-N. The full InChI is InChI=1S/C29H28ClF3N4O4S/c1-16-7-18(30)8-22(26(16)41-24-12-36(10-17(24)2)19-13-40-14-19)21-3-5-34-23-9-20(42-27(21)23)11-37-25(38)4-6-35(28(37)39)15-29(31,32)33/h3-9,17,19,24H,10-15H2,1-2H3/t17-,24+/m0/s1.
What are the key properties of 3-[[7-[5-chloro-3-methyl-2-[(3S,4S)-4-methyl-1-(oxetan-3-yl)pyrrolidin-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-[(3S,4S)-4-methyl-1-(oxetan-3-yl)pyrrolidin-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 621.08 g/mol, XLogP of 4.96, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[7-[5-chloro-3-methyl-2-[(3S,4S)-4-methyl-1-(oxetan-3-yl)pyrrolidin-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 138610410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).