3-[[7-[5-chloro-2-[(3S,4R)-4-fluoropiperidin-3-yl]oxy-3-methylphenyl]thieno[3,2-b]pyridin-2-yl]methyl]-1-(2,2,2-trifluoroethyl)pyrimidine-2,4-dione;1-[[4-[5-chloro-2-[(3R,4S)-4-fluoropyrrolidin-3-yl]oxy-3-methylphenyl]thieno[3,2-d]pyrimidin-6-yl]methyl]pyrrolidine-2,5-dione;3-[2-[(2,5-dioxopyrrolidin-1-yl)methyl]thieno[3,2-b]pyridin-7-yl]-4-[(3R,4S)-4-fluoropyrrolidin-3-yl]oxy-5-methylbenzonitrile — IUPAC name, SMILES, InChIKey & properties

Name: 3-[[7-[5-chloro-2-[(3S,4R)-4-fluoropiperidin-3-yl]oxy-3-methylphenyl]thieno[3,2-b]pyridin-2-yl]methyl]-1-(2,2,2-trifluoroethyl)pyrimidine-2,4-dione;1-[[4-[5-chloro-2-[(3R,4S)-4-fluoropyrrolidin-3-yl]oxy-3-methylphenyl]thieno[3,2-d]pyrimidin-6-yl]methyl]pyrrolidine-2,5-dione;3-[2-[(2,5-dioxopyrrolidin-1-yl)methyl]thieno[3,2-b]pyridin-7-yl]-4-[(3R,4S)-4-fluoropyrrolidin-3-yl]oxy-5-methylbenzonitrile — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

About 3-[[7-[5-chloro-2-[(3S,4R)-4-fluoropiperidin-3-yl]oxy-3-methylphenyl]thieno[3,2-b]pyridin-2-yl]methyl]-1-(2,2,2-trifluoroethyl)pyrimidine-2,4-dione;1-[[4-[5-chloro-2-[(3R,4S)-4-fluoropyrrolidin-3-yl]oxy-3-methylphenyl]thieno[3,2-d]pyrimidin-6-yl]methyl]pyrrolidine-2,5-dione;3-[2-[(2,5-dioxopyrrolidin-1-yl)methyl]thieno[3,2-b]pyridin-7-yl]-4-[(3R,4S)-4-fluoropyrrolidin-3-yl]oxy-5-methylbenzonitrile

3-[[7-[5-chloro-2-[(3S,4R)-4-fluoropiperidin-3-yl]oxy-3-methylphenyl]thieno[3,2-b]pyridin-2-yl]methyl]-1-(2,2,2-trifluoroethyl)pyrimidine-2,4-dione;1-[[4-[5-chloro-2-[(3R,4S)-4-fluoropyrrolidin-3-yl]oxy-3-methylphenyl]thieno[3,2-d]pyrimidin-6-yl]methyl]pyrrolidine-2,5-dione;3-[2-[(2,5-dioxopyrrolidin-1-yl)methyl]thieno[3,2-b]pyridin-7-yl]-4-[(3R,4S)-4-fluoropyrrolidin-3-yl]oxy-5-methylbenzonitrile (PubChem CID 158312800) has the molecular formula C72H64Cl2F6N12O9S3 and a molecular weight of 1522.47 g/mol. Its IUPAC name is 3-[[7-[5-chloro-2-[(3S,4R)-4-fluoropiperidin-3-yl]oxy-3-methylphenyl]thieno[3,2-b]pyridin-2-yl]methyl]-1-(2,2,2-trifluoroethyl)pyrimidine-2,4-dione;1-[[4-[5-chloro-2-[(3R,4S)-4-fluoropyrrolidin-3-yl]oxy-3-methylphenyl]thieno[3,2-d]pyrimidin-6-yl]methyl]pyrrolidine-2,5-dione;3-[2-[(2,5-dioxopyrrolidin-1-yl)methyl]thieno[3,2-b]pyridin-7-yl]-4-[(3R,4S)-4-fluoropyrrolidin-3-yl]oxy-5-methylbenzonitrile.

Molecular Properties

Compound Name	3-[[7-[5-chloro-2-[(3S,4R)-4-fluoropiperidin-3-yl]oxy-3-methylphenyl]thieno[3,2-b]pyridin-2-yl]methyl]-1-(2,2,2-trifluoroethyl)pyrimidine-2,4-dione;1-[[4-[5-chloro-2-[(3R,4S)-4-fluoropyrrolidin-3-yl]oxy-3-methylphenyl]thieno[3,2-d]pyrimidin-6-yl]methyl]pyrrolidine-2,5-dione;3-[2-[(2,5-dioxopyrrolidin-1-yl)methyl]thieno[3,2-b]pyridin-7-yl]-4-[(3R,4S)-4-fluoropyrrolidin-3-yl]oxy-5-methylbenzonitrile
PubChem CID	158312800
Molecular Formula	C72H64Cl2F6N12O9S3
Molecular Weight	1522.47 g/mol
Exact Mass	1520.34
IUPAC Name	3-[[7-[5-chloro-2-[(3S,4R)-4-fluoropiperidin-3-yl]oxy-3-methylphenyl]thieno[3,2-b]pyridin-2-yl]methyl]-1-(2,2,2-trifluoroethyl)pyrimidine-2,4-dione;1-[[4-[5-chloro-2-[(3R,4S)-4-fluoropyrrolidin-3-yl]oxy-3-methylphenyl]thieno[3,2-d]pyrimidin-6-yl]methyl]pyrrolidine-2,5-dione;3-[2-[(2,5-dioxopyrrolidin-1-yl)methyl]thieno[3,2-b]pyridin-7-yl]-4-[(3R,4S)-4-fluoropyrrolidin-3-yl]oxy-5-methylbenzonitrile
SMILES	Cc1cc(C#N)cc(-c2ccnc3cc(CN4C(=O)CCC4=O)sc23)c1O[C@@H]1CNC[C@@H]1F.Cc1cc(Cl)cc(-c2ccnc3cc(Cn4c(=O)ccn(CC(F)(F)F)c4=O)sc23)c1O[C@H]1CNCC[C@H]1F.Cc1cc(Cl)cc(-c2ncnc3cc(CN4C(=O)CCC4=O)sc23)c1O[C@@H]1CNC[C@@H]1F
InChI	InChI=1S/C26H23ClF4N4O3S.C24H21FN4O3S.C22H20ClFN4O3S/c1-14-8-15(27)9-18(23(14)38-21-11-32-5-3-19(21)28)17-2-6-33-20-10-16(39-24(17)20)12-35-22(36)4-7-34(25(35)37)13-26(29,30)31;1-13-6-14(9-26)7-17(23(13)32-20-11-27-10-18(20)25)16-4-5-28-19-8-15(33-24(16)19)12-29-21(30)2-3-22(29)31;1-11-4-12(23)5-14(21(11)31-17-8-25-7-15(17)24)20-22-16(26-10-27-20)6-13(32-22)9-28-18(29)2-3-19(28)30/h2,4,6-10,19,21,32H,3,5,11-13H2,1H3;4-8,18,20,27H,2-3,10-12H2,1H3;4-6,10,15,17,25H,2-3,7-9H2,1H3/t19-,21+;18-,20+;15-,17+/m100/s1
InChIKey	GNWPGYCXOZPQFS-XLXXWGFGSA-N
XLogP	12.08
TPSA	257.89 Å²
H-Bond Donors	3
H-Bond Acceptors	22
Rotatable Bonds	16
Heavy Atoms	104
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1522.47
LogP ≤ 5	12.08
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze 3-[[7-[5-chloro-2-[(3S,4R)-4-fluoropiperidin-3-yl]oxy-3-methylphenyl]thieno[3,2-b]pyridin-2-yl]methyl]-1-(2,2,2-trifluoroethyl)pyrimidine-2,4-dione;1-[[4-[5-chloro-2-[(3R,4S)-4-fluoropyrrolidin-3-yl]oxy-3-methylphenyl]thieno[3,2-d]pyrimidin-6-yl]methyl]pyrrolidine-2,5-dione;3-[2-[(2,5-dioxopyrrolidin-1-yl)methyl]thieno[3,2-b]pyridin-7-yl]-4-[(3R,4S)-4-fluoropyrrolidin-3-yl]oxy-5-methylbenzonitrile with MolForge

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Related Compounds

Frequently Asked Questions

What is the IUPAC name of 3-[[7-[5-chloro-2-[(3S,4R)-4-fluoropiperidin-3-yl]oxy-3-methylphenyl]thieno[3,2-b]pyridin-2-yl]methyl]-1-(2,2,2-trifluoroethyl)pyrimidine-2,4-dione;1-[[4-[5-chloro-2-[(3R,4S)-4-fluoropyrrolidin-3-yl]oxy-3-methylphenyl]thieno[3,2-d]pyrimidin-6-yl]methyl]pyrrolidine-2,5-dione;3-[2-[(2,5-dioxopyrrolidin-1-yl)methyl]thieno[3,2-b]pyridin-7-yl]-4-[(3R,4S)-4-fluoropyrrolidin-3-yl]oxy-5-methylbenzonitrile?

The IUPAC name of 3-[[7-[5-chloro-2-[(3S,4R)-4-fluoropiperidin-3-yl]oxy-3-methylphenyl]thieno[3,2-b]pyridin-2-yl]methyl]-1-(2,2,2-trifluoroethyl)pyrimidine-2,4-dione;1-[[4-[5-chloro-2-[(3R,4S)-4-fluoropyrrolidin-3-yl]oxy-3-methylphenyl]thieno[3,2-d]pyrimidin-6-yl]methyl]pyrrolidine-2,5-dione;3-[2-[(2,5-dioxopyrrolidin-1-yl)methyl]thieno[3,2-b]pyridin-7-yl]-4-[(3R,4S)-4-fluoropyrrolidin-3-yl]oxy-5-methylbenzonitrile (CID 158312800) is 3-[[7-[5-chloro-2-[(3S,4R)-4-fluoropiperidin-3-yl]oxy-3-methylphenyl]thieno[3,2-b]pyridin-2-yl]methyl]-1-(2,2,2-trifluoroethyl)pyrimidine-2,4-dione;1-[[4-[5-chloro-2-[(3R,4S)-4-fluoropyrrolidin-3-yl]oxy-3-methylphenyl]thieno[3,2-d]pyrimidin-6-yl]methyl]pyrrolidine-2,5-dione;3-[2-[(2,5-dioxopyrrolidin-1-yl)methyl]thieno[3,2-b]pyridin-7-yl]-4-[(3R,4S)-4-fluoropyrrolidin-3-yl]oxy-5-methylbenzonitrile.

What is the SMILES notation for 3-[[7-[5-chloro-2-[(3S,4R)-4-fluoropiperidin-3-yl]oxy-3-methylphenyl]thieno[3,2-b]pyridin-2-yl]methyl]-1-(2,2,2-trifluoroethyl)pyrimidine-2,4-dione;1-[[4-[5-chloro-2-[(3R,4S)-4-fluoropyrrolidin-3-yl]oxy-3-methylphenyl]thieno[3,2-d]pyrimidin-6-yl]methyl]pyrrolidine-2,5-dione;3-[2-[(2,5-dioxopyrrolidin-1-yl)methyl]thieno[3,2-b]pyridin-7-yl]-4-[(3R,4S)-4-fluoropyrrolidin-3-yl]oxy-5-methylbenzonitrile?

The canonical SMILES for 3-[[7-[5-chloro-2-[(3S,4R)-4-fluoropiperidin-3-yl]oxy-3-methylphenyl]thieno[3,2-b]pyridin-2-yl]methyl]-1-(2,2,2-trifluoroethyl)pyrimidine-2,4-dione;1-[[4-[5-chloro-2-[(3R,4S)-4-fluoropyrrolidin-3-yl]oxy-3-methylphenyl]thieno[3,2-d]pyrimidin-6-yl]methyl]pyrrolidine-2,5-dione;3-[2-[(2,5-dioxopyrrolidin-1-yl)methyl]thieno[3,2-b]pyridin-7-yl]-4-[(3R,4S)-4-fluoropyrrolidin-3-yl]oxy-5-methylbenzonitrile is Cc1cc(C#N)cc(-c2ccnc3cc(CN4C(=O)CCC4=O)sc23)c1O[C@@H]1CNC[C@@H]1F.Cc1cc(Cl)cc(-c2ccnc3cc(Cn4c(=O)ccn(CC(F)(F)F)c4=O)sc23)c1O[C@H]1CNCC[C@H]1F.Cc1cc(Cl)cc(-c2ncnc3cc(CN4C(=O)CCC4=O)sc23)c1O[C@@H]1CNC[C@@H]1F.

What is the InChIKey of 3-[[7-[5-chloro-2-[(3S,4R)-4-fluoropiperidin-3-yl]oxy-3-methylphenyl]thieno[3,2-b]pyridin-2-yl]methyl]-1-(2,2,2-trifluoroethyl)pyrimidine-2,4-dione;1-[[4-[5-chloro-2-[(3R,4S)-4-fluoropyrrolidin-3-yl]oxy-3-methylphenyl]thieno[3,2-d]pyrimidin-6-yl]methyl]pyrrolidine-2,5-dione;3-[2-[(2,5-dioxopyrrolidin-1-yl)methyl]thieno[3,2-b]pyridin-7-yl]-4-[(3R,4S)-4-fluoropyrrolidin-3-yl]oxy-5-methylbenzonitrile?

The InChIKey is GNWPGYCXOZPQFS-XLXXWGFGSA-N. The full InChI is InChI=1S/C26H23ClF4N4O3S.C24H21FN4O3S.C22H20ClFN4O3S/c1-14-8-15(27)9-18(23(14)38-21-11-32-5-3-19(21)28)17-2-6-33-20-10-16(39-24(17)20)12-35-22(36)4-7-34(25(35)37)13-26(29,30)31;1-13-6-14(9-26)7-17(23(13)32-20-11-27-10-18(20)25)16-4-5-28-19-8-15(33-24(16)19)12-29-21(30)2-3-22(29)31;1-11-4-12(23)5-14(21(11)31-17-8-25-7-15(17)24)20-22-16(26-10-27-20)6-13(32-22)9-28-18(29)2-3-19(28)30/h2,4,6-10,19,21,32H,3,5,11-13H2,1H3;4-8,18,20,27H,2-3,10-12H2,1H3;4-6,10,15,17,25H,2-3,7-9H2,1H3/t19-,21+;18-,20+;15-,17+/m100/s1.

What are the key properties of 3-[[7-[5-chloro-2-[(3S,4R)-4-fluoropiperidin-3-yl]oxy-3-methylphenyl]thieno[3,2-b]pyridin-2-yl]methyl]-1-(2,2,2-trifluoroethyl)pyrimidine-2,4-dione;1-[[4-[5-chloro-2-[(3R,4S)-4-fluoropyrrolidin-3-yl]oxy-3-methylphenyl]thieno[3,2-d]pyrimidin-6-yl]methyl]pyrrolidine-2,5-dione;3-[2-[(2,5-dioxopyrrolidin-1-yl)methyl]thieno[3,2-b]pyridin-7-yl]-4-[(3R,4S)-4-fluoropyrrolidin-3-yl]oxy-5-methylbenzonitrile?

Where does this data come from?

All data for 3-[[7-[5-chloro-2-[(3S,4R)-4-fluoropiperidin-3-yl]oxy-3-methylphenyl]thieno[3,2-b]pyridin-2-yl]methyl]-1-(2,2,2-trifluoroethyl)pyrimidine-2,4-dione;1-[[4-[5-chloro-2-[(3R,4S)-4-fluoropyrrolidin-3-yl]oxy-3-methylphenyl]thieno[3,2-d]pyrimidin-6-yl]methyl]pyrrolidine-2,5-dione;3-[2-[(2,5-dioxopyrrolidin-1-yl)methyl]thieno[3,2-b]pyridin-7-yl]-4-[(3R,4S)-4-fluoropyrrolidin-3-yl]oxy-5-methylbenzonitrile is sourced from PubChem (CID 158312800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).