2-butyl-5-[3-(5-chloro-3-fluoro-2-pyridinyl)pyrrolidine-1-carbonyl]-3-[(1S)-1-(3,5-difluorophenyl)propyl]-6-hydroxypyrimidin-4-one

C27H28ClF3N4O3 — CID 137197952

IUPAC2-butyl-5-[3-(5-chloro-3-fluoro-2-pyridinyl)pyrrolidine-1-carbonyl]-3-[(1S)-1-(3,5-difluorophenyl)propyl]-6-hydroxypyrimidin-4-one
SMILESCCCCc1nc(O)c(C(=O)N2CCC(c3ncc(Cl)cc3F)C2)c(=O)n1[C@@H](CC)c1cc(F)cc(F)c1
InChIInChI=1S/C27H28ClF3N4O3/c1-3-5-6-22-33-25(36)23(27(38)35(22)21(4-2)16-9-18(29)12-19(30)10-16)26(37)34-8-7-15(14-34)24-20(31)11-17(28)13-32-24/h9-13,15,21,36H,3-8,14H2,1-2H3/t15?,21-/m0/s1
InChIKeyMDHWTKHTNVRHQF-FXMQYSIJSA-N
MW548.99 g/mol
LogP5.39
Rot. Bonds8

About 2-butyl-5-[3-(5-chloro-3-fluoro-2-pyridinyl)pyrrolidine-1-carbonyl]-3-[(1S)-1-(3,5-difluorophenyl)propyl]-6-hydroxypyrimidin-4-one

2-butyl-5-[3-(5-chloro-3-fluoro-2-pyridinyl)pyrrolidine-1-carbonyl]-3-[(1S)-1-(3,5-difluorophenyl)propyl]-6-hydroxypyrimidin-4-one (PubChem CID 137197952) has the molecular formula C27H28ClF3N4O3 and a molecular weight of 548.99 g/mol. Its IUPAC name is 2-butyl-5-[3-(5-chloro-3-fluoro-2-pyridinyl)pyrrolidine-1-carbonyl]-3-[(1S)-1-(3,5-difluorophenyl)propyl]-6-hydroxypyrimidin-4-one.

Molecular Properties

Compound Name2-butyl-5-[3-(5-chloro-3-fluoro-2-pyridinyl)pyrrolidine-1-carbonyl]-3-[(1S)-1-(3,5-difluorophenyl)propyl]-6-hydroxypyrimidin-4-one
PubChem CID137197952
Molecular FormulaC27H28ClF3N4O3
Molecular Weight548.99 g/mol
Exact Mass548.18
IUPAC Name2-butyl-5-[3-(5-chloro-3-fluoro-2-pyridinyl)pyrrolidine-1-carbonyl]-3-[(1S)-1-(3,5-difluorophenyl)propyl]-6-hydroxypyrimidin-4-one
SMILESCCCCc1nc(O)c(C(=O)N2CCC(c3ncc(Cl)cc3F)C2)c(=O)n1[C@@H](CC)c1cc(F)cc(F)c1
InChIInChI=1S/C27H28ClF3N4O3/c1-3-5-6-22-33-25(36)23(27(38)35(22)21(4-2)16-9-18(29)12-19(30)10-16)26(37)34-8-7-15(14-34)24-20(31)11-17(28)13-32-24/h9-13,15,21,36H,3-8,14H2,1-2H3/t15?,21-/m0/s1
InChIKeyMDHWTKHTNVRHQF-FXMQYSIJSA-N
XLogP5.39
TPSA88.32 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.99
LogP ≤ 55.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-butyl-5-[3-(5-chloro-3-fluoro-2-pyridinyl)pyrrolidine-1-carbonyl]-3-[(1R)-1-(3,5-difluorophenyl)propyl]-6-hydroxypyrimidin-4-one
CID 137238860
2-butyl-5-[3-(3,5-difluoro-2-pyridinyl)pyrrolidine-1-carbonyl]-6-hydroxy-3-(1-phenylpropyl)pyrimidin-4-one
CID 137370165
3-[(1S)-1-(3,5-difluorophenyl)propyl]-5-[3-(3,5-difluoro-2-pyridinyl)pyrrolidine-1-carbonyl]-6-hydroxy-2-(1-methylpyrazol-4-yl)pyrimidin-4-one
CID 137197898
5-[3-(5-chloro-2-pyridinyl)pyrrolidine-1-carbonyl]-3-[1-(3,5-difluorophenyl)propyl]-6-hydroxy-2-(1-methylpyrazol-4-yl)pyrimidin-4-one
CID 137314608
2-butyl-6-hydroxy-3-[(1R)-1-phenylethyl]-5-[(3S)-3-phenylpyrrolidine-1-carbonyl]pyrimidin-4-one
CID 137198073
3-[(1S)-1-(3,5-difluorophenyl)propyl]-5-[3-(4-fluorophenyl)pyrrolidine-1-carbonyl]-6-hydroxy-2-(4-methyl-1,3-thiazol-2-yl)pyrimidin-4-one
CID 137198166
3-[(1S)-1-(3,5-difluorophenyl)propyl]-5-[3-(2-fluorophenyl)pyrrolidine-1-carbonyl]-6-hydroxy-2-(4-methyl-1,3-thiazol-2-yl)pyrimidin-4-one
CID 137198018
2-butyl-4-hydroxy-6-oxo-1-(1-phenylpropyl)pyrimidine-5-carboxylic acid
CID 137197869
6-hydroxy-3-(2-methoxy-1-phenylethyl)-5-[(3R)-3-phenylpyrrolidine-1-carbonyl]-2-propylpyrimidin-4-one
CID 166720919
2-butyl-5-[3-(4-chlorophenyl)pyrrolidine-1-carbonyl]-3-(2,6-dimethoxyphenyl)-6-hydroxypyrimidin-4-one
CID 137197878
6-butyl-3-[3-(3,5-difluoro-2-pyridinyl)pyrrolidine-1-carbonyl]-4-hydroxy-5-(3-propan-2-ylphenyl)-1H-pyridin-2-one
CID 129032171
2-(1-cyclopropylpyrazol-3-yl)-3-(2,6-diethylphenyl)-5-[3-(3,5-difluoro-2-pyridinyl)pyrrolidine-1-carbonyl]-6-hydroxypyrimidin-4-one
CID 137198146

Frequently Asked Questions

What is the IUPAC name of 2-butyl-5-[3-(5-chloro-3-fluoro-2-pyridinyl)pyrrolidine-1-carbonyl]-3-[(1S)-1-(3,5-difluorophenyl)propyl]-6-hydroxypyrimidin-4-one?
The IUPAC name of 2-butyl-5-[3-(5-chloro-3-fluoro-2-pyridinyl)pyrrolidine-1-carbonyl]-3-[(1S)-1-(3,5-difluorophenyl)propyl]-6-hydroxypyrimidin-4-one (CID 137197952) is 2-butyl-5-[3-(5-chloro-3-fluoro-2-pyridinyl)pyrrolidine-1-carbonyl]-3-[(1S)-1-(3,5-difluorophenyl)propyl]-6-hydroxypyrimidin-4-one.
What is the SMILES notation for 2-butyl-5-[3-(5-chloro-3-fluoro-2-pyridinyl)pyrrolidine-1-carbonyl]-3-[(1S)-1-(3,5-difluorophenyl)propyl]-6-hydroxypyrimidin-4-one?
The canonical SMILES for 2-butyl-5-[3-(5-chloro-3-fluoro-2-pyridinyl)pyrrolidine-1-carbonyl]-3-[(1S)-1-(3,5-difluorophenyl)propyl]-6-hydroxypyrimidin-4-one is CCCCc1nc(O)c(C(=O)N2CCC(c3ncc(Cl)cc3F)C2)c(=O)n1[C@@H](CC)c1cc(F)cc(F)c1.
What is the InChIKey of 2-butyl-5-[3-(5-chloro-3-fluoro-2-pyridinyl)pyrrolidine-1-carbonyl]-3-[(1S)-1-(3,5-difluorophenyl)propyl]-6-hydroxypyrimidin-4-one?
The InChIKey is MDHWTKHTNVRHQF-FXMQYSIJSA-N. The full InChI is InChI=1S/C27H28ClF3N4O3/c1-3-5-6-22-33-25(36)23(27(38)35(22)21(4-2)16-9-18(29)12-19(30)10-16)26(37)34-8-7-15(14-34)24-20(31)11-17(28)13-32-24/h9-13,15,21,36H,3-8,14H2,1-2H3/t15?,21-/m0/s1.
What are the key properties of 2-butyl-5-[3-(5-chloro-3-fluoro-2-pyridinyl)pyrrolidine-1-carbonyl]-3-[(1S)-1-(3,5-difluorophenyl)propyl]-6-hydroxypyrimidin-4-one?
2-butyl-5-[3-(5-chloro-3-fluoro-2-pyridinyl)pyrrolidine-1-carbonyl]-3-[(1S)-1-(3,5-difluorophenyl)propyl]-6-hydroxypyrimidin-4-one has a molecular weight of 548.99 g/mol, XLogP of 5.39, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butyl-5-[3-(5-chloro-3-fluoro-2-pyridinyl)pyrrolidine-1-carbonyl]-3-[(1S)-1-(3,5-difluorophenyl)propyl]-6-hydroxypyrimidin-4-one is sourced from PubChem (CID 137197952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).