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

C26H28ClFN4O3S — CID 86696733

IUPACtert-butyl (3R)-3-[(R)-(4-chloro-3-fluorophenyl)-[4-(2-methylsulfanylpyrimidin-4-yl)-2-oxo-1-pyridinyl]methyl]pyrrolidine-1-carboxylate
SMILESCSc1nccc(-c2ccn(C(c3ccc(Cl)c(F)c3)[C@@H]3CCN(C(=O)OC(C)(C)C)C3)c(=O)c2)n1
InChIInChI=1S/C26H28ClFN4O3S/c1-26(2,3)35-25(34)31-11-8-18(15-31)23(17-5-6-19(27)20(28)13-17)32-12-9-16(14-22(32)33)21-7-10-29-24(30-21)36-4/h5-7,9-10,12-14,18,23H,8,11,15H2,1-4H3/t18-,23?/m1/s1
InChIKeyZFXNBGVNOSQRDQ-FKSKYRLFSA-N
MW531.05 g/mol
LogP5.67
Rot. Bonds5

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

tert-butyl (3R)-3-[(R)-(4-chloro-3-fluorophenyl)-[4-(2-methylsulfanylpyrimidin-4-yl)-2-oxo-1-pyridinyl]methyl]pyrrolidine-1-carboxylate (PubChem CID 86696733) has the molecular formula C26H28ClFN4O3S and a molecular weight of 531.05 g/mol. Its IUPAC name is tert-butyl (3R)-3-[(R)-(4-chloro-3-fluorophenyl)-[4-(2-methylsulfanylpyrimidin-4-yl)-2-oxo-1-pyridinyl]methyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3R)-3-[(R)-(4-chloro-3-fluorophenyl)-[4-(2-methylsulfanylpyrimidin-4-yl)-2-oxo-1-pyridinyl]methyl]pyrrolidine-1-carboxylate
PubChem CID86696733
Molecular FormulaC26H28ClFN4O3S
Molecular Weight531.05 g/mol
Exact Mass530.16
IUPAC Nametert-butyl (3R)-3-[(R)-(4-chloro-3-fluorophenyl)-[4-(2-methylsulfanylpyrimidin-4-yl)-2-oxo-1-pyridinyl]methyl]pyrrolidine-1-carboxylate
SMILESCSc1nccc(-c2ccn(C(c3ccc(Cl)c(F)c3)[C@@H]3CCN(C(=O)OC(C)(C)C)C3)c(=O)c2)n1
InChIInChI=1S/C26H28ClFN4O3S/c1-26(2,3)35-25(34)31-11-8-18(15-31)23(17-5-6-19(27)20(28)13-17)32-12-9-16(14-22(32)33)21-7-10-29-24(30-21)36-4/h5-7,9-10,12-14,18,23H,8,11,15H2,1-4H3/t18-,23?/m1/s1
InChIKeyZFXNBGVNOSQRDQ-FKSKYRLFSA-N
XLogP5.67
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 ≤ 55.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R)-3-[(R)-(4-chloro-3-fluorophenyl)-[4-(2-methylsulfanylpyrimidin-4-yl)-2-oxo-1-pyridinyl]methyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (3R)-3-[(R)-(4-chloro-3-fluorophenyl)-[4-(2-methylsulfanylpyrimidin-4-yl)-2-oxo-1-pyridinyl]methyl]pyrrolidine-1-carboxylate (CID 86696733) is tert-butyl (3R)-3-[(R)-(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 (3R)-3-[(R)-(4-chloro-3-fluorophenyl)-[4-(2-methylsulfanylpyrimidin-4-yl)-2-oxo-1-pyridinyl]methyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (3R)-3-[(R)-(4-chloro-3-fluorophenyl)-[4-(2-methylsulfanylpyrimidin-4-yl)-2-oxo-1-pyridinyl]methyl]pyrrolidine-1-carboxylate is CSc1nccc(-c2ccn(C(c3ccc(Cl)c(F)c3)[C@@H]3CCN(C(=O)OC(C)(C)C)C3)c(=O)c2)n1.
What is the InChIKey of tert-butyl (3R)-3-[(R)-(4-chloro-3-fluorophenyl)-[4-(2-methylsulfanylpyrimidin-4-yl)-2-oxo-1-pyridinyl]methyl]pyrrolidine-1-carboxylate?
The InChIKey is ZFXNBGVNOSQRDQ-FKSKYRLFSA-N. The full InChI is InChI=1S/C26H28ClFN4O3S/c1-26(2,3)35-25(34)31-11-8-18(15-31)23(17-5-6-19(27)20(28)13-17)32-12-9-16(14-22(32)33)21-7-10-29-24(30-21)36-4/h5-7,9-10,12-14,18,23H,8,11,15H2,1-4H3/t18-,23?/m1/s1.
What are the key properties of tert-butyl (3R)-3-[(R)-(4-chloro-3-fluorophenyl)-[4-(2-methylsulfanylpyrimidin-4-yl)-2-oxo-1-pyridinyl]methyl]pyrrolidine-1-carboxylate?
tert-butyl (3R)-3-[(R)-(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 5.67, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R)-3-[(R)-(4-chloro-3-fluorophenyl)-[4-(2-methylsulfanylpyrimidin-4-yl)-2-oxo-1-pyridinyl]methyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 86696733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).