tert-butyl (2R)-2-[(S)-(4-chloro-3-fluorophenyl)-[4-(2-methylsulfanylpyrimidin-4-yl)-2-oxo-1-pyridinyl]methyl]pyrrolidine-1-carboxylate

C26H28ClFN4O3S — CID 86696677

IUPACtert-butyl (2R)-2-[(S)-(4-chloro-3-fluorophenyl)-[4-(2-methylsulfanylpyrimidin-4-yl)-2-oxo-1-pyridinyl]methyl]pyrrolidine-1-carboxylate
SMILESCSc1nccc(-c2ccn([C@H](c3ccc(Cl)c(F)c3)[C@H]3CCCN3C(=O)OC(C)(C)C)c(=O)c2)n1
InChIInChI=1S/C26H28ClFN4O3S/c1-26(2,3)35-25(34)31-12-5-6-21(31)23(17-7-8-18(27)19(28)14-17)32-13-10-16(15-22(32)33)20-9-11-29-24(30-20)36-4/h7-11,13-15,21,23H,5-6,12H2,1-4H3/t21-,23-/m1/s1
InChIKeyYUEWJKVXTNRUON-FYYLOGMGSA-N
MW531.05 g/mol
LogP5.81
Rot. Bonds5

About tert-butyl (2R)-2-[(S)-(4-chloro-3-fluorophenyl)-[4-(2-methylsulfanylpyrimidin-4-yl)-2-oxo-1-pyridinyl]methyl]pyrrolidine-1-carboxylate

tert-butyl (2R)-2-[(S)-(4-chloro-3-fluorophenyl)-[4-(2-methylsulfanylpyrimidin-4-yl)-2-oxo-1-pyridinyl]methyl]pyrrolidine-1-carboxylate (PubChem CID 86696677) has the molecular formula C26H28ClFN4O3S and a molecular weight of 531.05 g/mol. Its IUPAC name is tert-butyl (2R)-2-[(S)-(4-chloro-3-fluorophenyl)-[4-(2-methylsulfanylpyrimidin-4-yl)-2-oxo-1-pyridinyl]methyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2R)-2-[(S)-(4-chloro-3-fluorophenyl)-[4-(2-methylsulfanylpyrimidin-4-yl)-2-oxo-1-pyridinyl]methyl]pyrrolidine-1-carboxylate
PubChem CID86696677
Molecular FormulaC26H28ClFN4O3S
Molecular Weight531.05 g/mol
Exact Mass530.16
IUPAC Nametert-butyl (2R)-2-[(S)-(4-chloro-3-fluorophenyl)-[4-(2-methylsulfanylpyrimidin-4-yl)-2-oxo-1-pyridinyl]methyl]pyrrolidine-1-carboxylate
SMILESCSc1nccc(-c2ccn([C@H](c3ccc(Cl)c(F)c3)[C@H]3CCCN3C(=O)OC(C)(C)C)c(=O)c2)n1
InChIInChI=1S/C26H28ClFN4O3S/c1-26(2,3)35-25(34)31-12-5-6-21(31)23(17-7-8-18(27)19(28)14-17)32-13-10-16(15-22(32)33)20-9-11-29-24(30-20)36-4/h7-11,13-15,21,23H,5-6,12H2,1-4H3/t21-,23-/m1/s1
InChIKeyYUEWJKVXTNRUON-FYYLOGMGSA-N
XLogP5.81
TPSA77.32 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.05
LogP ≤ 55.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze tert-butyl (2R)-2-[(S)-(4-chloro-3-fluorophenyl)-[4-(2-methylsulfanylpyrimidin-4-yl)-2-oxo-1-pyridinyl]methyl]pyrrolidine-1-carboxylate with MolForge

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Related Compounds

(2R)-2-[(S)-(4-chloro-3-fluorophenyl)-[4-(2-methylsulfanylpyrimidin-4-yl)-2-oxo-1-pyridinyl]methyl]pyrrolidine-1-carboxylic acid
CID 175045366
tert-butyl 2-[(4-chloro-3-fluorophenyl)-hydroxymethyl]pyrrolidine-1-carboxylate
CID 76821897
tert-butyl (2S)-2-[(3,4-dichlorophenyl)-(imidazole-1-carbothioyloxy)methyl]pyrrolidine-1-carboxylate
CID 58581129
tert-butyl 2-[(4-chloro-3-fluoroanilino)methyl]pyrrolidine-1-carboxylate
CID 106637428
tert-butyl (2S)-2-[3-(2-methylsulfanylpyrimidin-4-yl)oxypropyl]piperidine-1-carboxylate
CID 97168445
tert-butyl (2S)-2-[(6-chloro-2-methylsulfanylpyrimidin-4-yl)oxymethyl]pyrrolidine-1-carboxylate
CID 97168393
tert-butyl 4-[5-carbamoyl-3-(2-methylsulfanylpyrimidin-4-yl)pyrazol-1-yl]piperidine-1-carboxylate
CID 70873779
tert-butyl (2S,5R)-4-[(4-chloro-3-fluorophenyl)-(3,3-difluorocyclobutyl)methyl]-2,5-dimethylpiperazine-1-carboxylate
CID 170445595
1-[(1R)-1-(4-chloro-3-fluorophenyl)-3-hydroxypropyl]-4-[2-(pyrrolidin-3-ylamino)pyrimidin-4-yl]pyridin-2-one
CID 130233806
tert-butyl 2-(3,4-dichlorophenyl)pyrrolidine-1-carboxylate
CID 65142557
1-[(1S)-1-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-4-[2-[(2-methylpyrazol-3-yl)methyl]pyrimidin-4-yl]pyridin-2-one
CID 158412476
tert-butyl 2-(3,4-dichloroanilino)pyrrolidine-1-carboxylate
CID 69179669

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R)-2-[(S)-(4-chloro-3-fluorophenyl)-[4-(2-methylsulfanylpyrimidin-4-yl)-2-oxo-1-pyridinyl]methyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2R)-2-[(S)-(4-chloro-3-fluorophenyl)-[4-(2-methylsulfanylpyrimidin-4-yl)-2-oxo-1-pyridinyl]methyl]pyrrolidine-1-carboxylate (CID 86696677) is tert-butyl (2R)-2-[(S)-(4-chloro-3-fluorophenyl)-[4-(2-methylsulfanylpyrimidin-4-yl)-2-oxo-1-pyridinyl]methyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2R)-2-[(S)-(4-chloro-3-fluorophenyl)-[4-(2-methylsulfanylpyrimidin-4-yl)-2-oxo-1-pyridinyl]methyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2R)-2-[(S)-(4-chloro-3-fluorophenyl)-[4-(2-methylsulfanylpyrimidin-4-yl)-2-oxo-1-pyridinyl]methyl]pyrrolidine-1-carboxylate is CSc1nccc(-c2ccn([C@H](c3ccc(Cl)c(F)c3)[C@H]3CCCN3C(=O)OC(C)(C)C)c(=O)c2)n1.
What is the InChIKey of tert-butyl (2R)-2-[(S)-(4-chloro-3-fluorophenyl)-[4-(2-methylsulfanylpyrimidin-4-yl)-2-oxo-1-pyridinyl]methyl]pyrrolidine-1-carboxylate?
The InChIKey is YUEWJKVXTNRUON-FYYLOGMGSA-N. The full InChI is InChI=1S/C26H28ClFN4O3S/c1-26(2,3)35-25(34)31-12-5-6-21(31)23(17-7-8-18(27)19(28)14-17)32-13-10-16(15-22(32)33)20-9-11-29-24(30-20)36-4/h7-11,13-15,21,23H,5-6,12H2,1-4H3/t21-,23-/m1/s1.
What are the key properties of tert-butyl (2R)-2-[(S)-(4-chloro-3-fluorophenyl)-[4-(2-methylsulfanylpyrimidin-4-yl)-2-oxo-1-pyridinyl]methyl]pyrrolidine-1-carboxylate?
tert-butyl (2R)-2-[(S)-(4-chloro-3-fluorophenyl)-[4-(2-methylsulfanylpyrimidin-4-yl)-2-oxo-1-pyridinyl]methyl]pyrrolidine-1-carboxylate has a molecular weight of 531.05 g/mol, XLogP of 5.81, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R)-2-[(S)-(4-chloro-3-fluorophenyl)-[4-(2-methylsulfanylpyrimidin-4-yl)-2-oxo-1-pyridinyl]methyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 86696677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).