5-[(3R)-3-(5-chloro-3-fluoro-2-pyridinyl)pyrrolidine-1-carbonyl]-3-(2,6-diethylphenyl)-6-hydroxy-2-(1-methylpyrazol-3-yl)pyrimidin-4-one

C28H28ClFN6O3 — CID 140930129

IUPAC5-[(3R)-3-(5-chloro-3-fluoro-2-pyridinyl)pyrrolidine-1-carbonyl]-3-(2,6-diethylphenyl)-6-hydroxy-2-(1-methylpyrazol-3-yl)pyrimidin-4-one
SMILESCCc1cccc(CC)c1-n1c(-c2ccn(C)n2)nc(O)c(C(=O)N2CC[C@@H](c3ncc(Cl)cc3F)C2)c1=O
InChIInChI=1S/C28H28ClFN6O3/c1-4-16-7-6-8-17(5-2)24(16)36-25(21-10-11-34(3)33-21)32-26(37)22(28(36)39)27(38)35-12-9-18(15-35)23-20(30)13-19(29)14-31-23/h6-8,10-11,13-14,18,37H,4-5,9,12,15H2,1-3H3/t18-/m1/s1
InChIKeyZJTWRAXKYGIUOR-GOSISDBHSA-N
MW551.02 g/mol
LogP4.28
Rot. Bonds6

About 5-[(3R)-3-(5-chloro-3-fluoro-2-pyridinyl)pyrrolidine-1-carbonyl]-3-(2,6-diethylphenyl)-6-hydroxy-2-(1-methylpyrazol-3-yl)pyrimidin-4-one

5-[(3R)-3-(5-chloro-3-fluoro-2-pyridinyl)pyrrolidine-1-carbonyl]-3-(2,6-diethylphenyl)-6-hydroxy-2-(1-methylpyrazol-3-yl)pyrimidin-4-one (PubChem CID 140930129) has the molecular formula C28H28ClFN6O3 and a molecular weight of 551.02 g/mol. Its IUPAC name is 5-[(3R)-3-(5-chloro-3-fluoro-2-pyridinyl)pyrrolidine-1-carbonyl]-3-(2,6-diethylphenyl)-6-hydroxy-2-(1-methylpyrazol-3-yl)pyrimidin-4-one.

Molecular Properties

Compound Name5-[(3R)-3-(5-chloro-3-fluoro-2-pyridinyl)pyrrolidine-1-carbonyl]-3-(2,6-diethylphenyl)-6-hydroxy-2-(1-methylpyrazol-3-yl)pyrimidin-4-one
PubChem CID140930129
Molecular FormulaC28H28ClFN6O3
Molecular Weight551.02 g/mol
Exact Mass550.19
IUPAC Name5-[(3R)-3-(5-chloro-3-fluoro-2-pyridinyl)pyrrolidine-1-carbonyl]-3-(2,6-diethylphenyl)-6-hydroxy-2-(1-methylpyrazol-3-yl)pyrimidin-4-one
SMILESCCc1cccc(CC)c1-n1c(-c2ccn(C)n2)nc(O)c(C(=O)N2CC[C@@H](c3ncc(Cl)cc3F)C2)c1=O
InChIInChI=1S/C28H28ClFN6O3/c1-4-16-7-6-8-17(5-2)24(16)36-25(21-10-11-34(3)33-21)32-26(37)22(28(36)39)27(38)35-12-9-18(15-35)23-20(30)13-19(29)14-31-23/h6-8,10-11,13-14,18,37H,4-5,9,12,15H2,1-3H3/t18-/m1/s1
InChIKeyZJTWRAXKYGIUOR-GOSISDBHSA-N
XLogP4.28
TPSA106.14 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500551.02
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-[(3R)-3-(5-chloro-3-fluoro-2-pyridinyl)pyrrolidine-1-carbonyl]-3-(2,6-diethylphenyl)-6-hydroxy-2-(1-methylpyrazol-3-yl)pyrimidin-4-one?
The IUPAC name of 5-[(3R)-3-(5-chloro-3-fluoro-2-pyridinyl)pyrrolidine-1-carbonyl]-3-(2,6-diethylphenyl)-6-hydroxy-2-(1-methylpyrazol-3-yl)pyrimidin-4-one (CID 140930129) is 5-[(3R)-3-(5-chloro-3-fluoro-2-pyridinyl)pyrrolidine-1-carbonyl]-3-(2,6-diethylphenyl)-6-hydroxy-2-(1-methylpyrazol-3-yl)pyrimidin-4-one.
What is the SMILES notation for 5-[(3R)-3-(5-chloro-3-fluoro-2-pyridinyl)pyrrolidine-1-carbonyl]-3-(2,6-diethylphenyl)-6-hydroxy-2-(1-methylpyrazol-3-yl)pyrimidin-4-one?
The canonical SMILES for 5-[(3R)-3-(5-chloro-3-fluoro-2-pyridinyl)pyrrolidine-1-carbonyl]-3-(2,6-diethylphenyl)-6-hydroxy-2-(1-methylpyrazol-3-yl)pyrimidin-4-one is CCc1cccc(CC)c1-n1c(-c2ccn(C)n2)nc(O)c(C(=O)N2CC[C@@H](c3ncc(Cl)cc3F)C2)c1=O.
What is the InChIKey of 5-[(3R)-3-(5-chloro-3-fluoro-2-pyridinyl)pyrrolidine-1-carbonyl]-3-(2,6-diethylphenyl)-6-hydroxy-2-(1-methylpyrazol-3-yl)pyrimidin-4-one?
The InChIKey is ZJTWRAXKYGIUOR-GOSISDBHSA-N. The full InChI is InChI=1S/C28H28ClFN6O3/c1-4-16-7-6-8-17(5-2)24(16)36-25(21-10-11-34(3)33-21)32-26(37)22(28(36)39)27(38)35-12-9-18(15-35)23-20(30)13-19(29)14-31-23/h6-8,10-11,13-14,18,37H,4-5,9,12,15H2,1-3H3/t18-/m1/s1.
What are the key properties of 5-[(3R)-3-(5-chloro-3-fluoro-2-pyridinyl)pyrrolidine-1-carbonyl]-3-(2,6-diethylphenyl)-6-hydroxy-2-(1-methylpyrazol-3-yl)pyrimidin-4-one?
5-[(3R)-3-(5-chloro-3-fluoro-2-pyridinyl)pyrrolidine-1-carbonyl]-3-(2,6-diethylphenyl)-6-hydroxy-2-(1-methylpyrazol-3-yl)pyrimidin-4-one has a molecular weight of 551.02 g/mol, XLogP of 4.28, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3R)-3-(5-chloro-3-fluoro-2-pyridinyl)pyrrolidine-1-carbonyl]-3-(2,6-diethylphenyl)-6-hydroxy-2-(1-methylpyrazol-3-yl)pyrimidin-4-one is sourced from PubChem (CID 140930129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).