3-[[7-[5-chloro-3-methyl-2-[3-[(1R,5S)-3-oxa-8-azabicyclo[3.2.1]octan-8-yl]cyclobutyl]oxyphenyl]thieno[3,2-b]pyridin-2-yl]methyl]-1-(2,2,2-trifluoroethyl)pyrimidine-2,4-dione

C31H30ClF3N4O4S — CID 138610244

IUPAC3-[[7-[5-chloro-3-methyl-2-[3-[(1R,5S)-3-oxa-8-azabicyclo[3.2.1]octan-8-yl]cyclobutyl]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)c1OC1CC(N2[C@@H]3CC[C@H]2COC3)C1
InChIInChI=1S/C31H30ClF3N4O4S/c1-17-8-18(32)9-25(28(17)43-22-10-21(11-22)39-19-2-3-20(39)15-42-14-19)24-4-6-36-26-12-23(44-29(24)26)13-38-27(40)5-7-37(30(38)41)16-31(33,34)35/h4-9,12,19-22H,2-3,10-11,13-16H2,1H3/t19-,20+,21?,22?
InChIKeyZPSHKXRGZBYHCI-FDRBHKFBSA-N
MW647.12 g/mol
LogP5.63
Rot. Bonds7

About 3-[[7-[5-chloro-3-methyl-2-[3-[(1R,5S)-3-oxa-8-azabicyclo[3.2.1]octan-8-yl]cyclobutyl]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-[3-[(1R,5S)-3-oxa-8-azabicyclo[3.2.1]octan-8-yl]cyclobutyl]oxyphenyl]thieno[3,2-b]pyridin-2-yl]methyl]-1-(2,2,2-trifluoroethyl)pyrimidine-2,4-dione (PubChem CID 138610244) has the molecular formula C31H30ClF3N4O4S and a molecular weight of 647.12 g/mol. Its IUPAC name is 3-[[7-[5-chloro-3-methyl-2-[3-[(1R,5S)-3-oxa-8-azabicyclo[3.2.1]octan-8-yl]cyclobutyl]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-[3-[(1R,5S)-3-oxa-8-azabicyclo[3.2.1]octan-8-yl]cyclobutyl]oxyphenyl]thieno[3,2-b]pyridin-2-yl]methyl]-1-(2,2,2-trifluoroethyl)pyrimidine-2,4-dione
PubChem CID138610244
Molecular FormulaC31H30ClF3N4O4S
Molecular Weight647.12 g/mol
Exact Mass646.16
IUPAC Name3-[[7-[5-chloro-3-methyl-2-[3-[(1R,5S)-3-oxa-8-azabicyclo[3.2.1]octan-8-yl]cyclobutyl]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)c1OC1CC(N2[C@@H]3CC[C@H]2COC3)C1
InChIInChI=1S/C31H30ClF3N4O4S/c1-17-8-18(32)9-25(28(17)43-22-10-21(11-22)39-19-2-3-20(39)15-42-14-19)24-4-6-36-26-12-23(44-29(24)26)13-38-27(40)5-7-37(30(38)41)16-31(33,34)35/h4-9,12,19-22H,2-3,10-11,13-16H2,1H3/t19-,20+,21?,22?
InChIKeyZPSHKXRGZBYHCI-FDRBHKFBSA-N
XLogP5.63
TPSA78.59 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500647.12
LogP ≤ 55.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze 3-[[7-[5-chloro-3-methyl-2-[3-[(1R,5S)-3-oxa-8-azabicyclo[3.2.1]octan-8-yl]cyclobutyl]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-[3-[(1R,5S)-3-oxa-8-azabicyclo[3.2.1]octan-8-yl]cyclobutyl]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-[3-[(1R,5S)-3-oxa-8-azabicyclo[3.2.1]octan-8-yl]cyclobutyl]oxyphenyl]thieno[3,2-b]pyridin-2-yl]methyl]-1-(2,2,2-trifluoroethyl)pyrimidine-2,4-dione (CID 138610244) is 3-[[7-[5-chloro-3-methyl-2-[3-[(1R,5S)-3-oxa-8-azabicyclo[3.2.1]octan-8-yl]cyclobutyl]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-[3-[(1R,5S)-3-oxa-8-azabicyclo[3.2.1]octan-8-yl]cyclobutyl]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-[3-[(1R,5S)-3-oxa-8-azabicyclo[3.2.1]octan-8-yl]cyclobutyl]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)c1OC1CC(N2[C@@H]3CC[C@H]2COC3)C1.
What is the InChIKey of 3-[[7-[5-chloro-3-methyl-2-[3-[(1R,5S)-3-oxa-8-azabicyclo[3.2.1]octan-8-yl]cyclobutyl]oxyphenyl]thieno[3,2-b]pyridin-2-yl]methyl]-1-(2,2,2-trifluoroethyl)pyrimidine-2,4-dione?
The InChIKey is ZPSHKXRGZBYHCI-FDRBHKFBSA-N. The full InChI is InChI=1S/C31H30ClF3N4O4S/c1-17-8-18(32)9-25(28(17)43-22-10-21(11-22)39-19-2-3-20(39)15-42-14-19)24-4-6-36-26-12-23(44-29(24)26)13-38-27(40)5-7-37(30(38)41)16-31(33,34)35/h4-9,12,19-22H,2-3,10-11,13-16H2,1H3/t19-,20+,21?,22?.
What are the key properties of 3-[[7-[5-chloro-3-methyl-2-[3-[(1R,5S)-3-oxa-8-azabicyclo[3.2.1]octan-8-yl]cyclobutyl]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-[3-[(1R,5S)-3-oxa-8-azabicyclo[3.2.1]octan-8-yl]cyclobutyl]oxyphenyl]thieno[3,2-b]pyridin-2-yl]methyl]-1-(2,2,2-trifluoroethyl)pyrimidine-2,4-dione has a molecular weight of 647.12 g/mol, XLogP of 5.63, 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-[3-[(1R,5S)-3-oxa-8-azabicyclo[3.2.1]octan-8-yl]cyclobutyl]oxyphenyl]thieno[3,2-b]pyridin-2-yl]methyl]-1-(2,2,2-trifluoroethyl)pyrimidine-2,4-dione is sourced from PubChem (CID 138610244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).