(5R)-5-[(3S)-3-[4-(3-fluoroanilino)-6-pyridin-4-ylpyrimidin-2-yl]pyrrolidine-1-carbonyl]pyrrolidin-2-one

C24H23FN6O2 — CID 92568833

IUPAC(5R)-5-[(3S)-3-[4-(3-fluoroanilino)-6-pyridin-4-ylpyrimidin-2-yl]pyrrolidine-1-carbonyl]pyrrolidin-2-one
SMILESO=C1CC[C@H](C(=O)N2CC[C@H](c3nc(Nc4cccc(F)c4)cc(-c4ccncc4)n3)C2)N1
InChIInChI=1S/C24H23FN6O2/c25-17-2-1-3-18(12-17)27-21-13-20(15-6-9-26-10-7-15)29-23(30-21)16-8-11-31(14-16)24(33)19-4-5-22(32)28-19/h1-3,6-7,9-10,12-13,16,19H,4-5,8,11,14H2,(H,28,32)(H,27,29,30)/t16-,19+/m0/s1
InChIKeyMLQZMMIXIJQRFG-QFBILLFUSA-N
MW446.49 g/mol
LogP3.02
Rot. Bonds5

About (5R)-5-[(3S)-3-[4-(3-fluoroanilino)-6-pyridin-4-ylpyrimidin-2-yl]pyrrolidine-1-carbonyl]pyrrolidin-2-one

(5R)-5-[(3S)-3-[4-(3-fluoroanilino)-6-pyridin-4-ylpyrimidin-2-yl]pyrrolidine-1-carbonyl]pyrrolidin-2-one (PubChem CID 92568833) has the molecular formula C24H23FN6O2 and a molecular weight of 446.49 g/mol. Its IUPAC name is (5R)-5-[(3S)-3-[4-(3-fluoroanilino)-6-pyridin-4-ylpyrimidin-2-yl]pyrrolidine-1-carbonyl]pyrrolidin-2-one.

Molecular Properties

Compound Name(5R)-5-[(3S)-3-[4-(3-fluoroanilino)-6-pyridin-4-ylpyrimidin-2-yl]pyrrolidine-1-carbonyl]pyrrolidin-2-one
PubChem CID92568833
Molecular FormulaC24H23FN6O2
Molecular Weight446.49 g/mol
Exact Mass446.19
IUPAC Name(5R)-5-[(3S)-3-[4-(3-fluoroanilino)-6-pyridin-4-ylpyrimidin-2-yl]pyrrolidine-1-carbonyl]pyrrolidin-2-one
SMILESO=C1CC[C@H](C(=O)N2CC[C@H](c3nc(Nc4cccc(F)c4)cc(-c4ccncc4)n3)C2)N1
InChIInChI=1S/C24H23FN6O2/c25-17-2-1-3-18(12-17)27-21-13-20(15-6-9-26-10-7-15)29-23(30-21)16-8-11-31(14-16)24(33)19-4-5-22(32)28-19/h1-3,6-7,9-10,12-13,16,19H,4-5,8,11,14H2,(H,28,32)(H,27,29,30)/t16-,19+/m0/s1
InChIKeyMLQZMMIXIJQRFG-QFBILLFUSA-N
XLogP3.02
TPSA100.11 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.49
LogP ≤ 53.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

[(3R)-3-[4-(3-fluoroanilino)-6-pyridin-4-ylpyrimidin-2-yl]pyrrolidin-1-yl]-pyridin-4-ylmethanone
CID 92568854
(5R)-5-[(3S)-3-(4-anilino-6-pyridin-3-ylpyrimidin-2-yl)pyrrolidine-1-carbonyl]pyrrolidin-2-one
CID 95851097
(5S)-5-[3-(4-anilino-6-pyridin-3-ylpyrimidin-2-yl)pyrrolidine-1-carbonyl]pyrrolidin-2-one
CID 110240267
[3-[4-(3-fluoroanilino)-6-pyridin-4-ylpyrimidin-2-yl]pyrrolidin-1-yl]-pyridin-3-ylmethanone
CID 110240239
2-cyclopentyl-1-[(3R)-3-[4-(3-fluoroanilino)-6-pyridin-4-ylpyrimidin-2-yl]pyrrolidin-1-yl]ethanone
CID 92568850
1-[(3S)-3-[4-(3-fluoroanilino)-6-pyridin-4-ylpyrimidin-2-yl]pyrrolidin-1-yl]-3-methoxypropan-1-one
CID 92610942
1-[(3S)-3-[4-(3-fluoroanilino)-6-pyridin-4-ylpyrimidin-2-yl]piperidin-1-yl]-2-methylpropan-1-one
CID 92552975
(5S)-5-[2-(4-anilino-6-pyridin-4-ylpyrimidin-2-yl)pyrrolidine-1-carbonyl]pyrrolidin-2-one
CID 110240225
cyclopropyl-[(2S)-2-[4-(3-fluoroanilino)-6-pyridin-4-ylpyrimidin-2-yl]pyrrolidin-1-yl]methanone
CID 92568798
N-[2-[3-[4-(3-fluoroanilino)-6-pyridin-4-ylpyrimidin-2-yl]piperidin-1-yl]-2-oxoethyl]acetamide
CID 110240112
cyclopentyl-[(2S)-2-[4-(3-fluoroanilino)-6-pyridin-4-ylpyrimidin-2-yl]pyrrolidin-1-yl]methanone
CID 92568808
[(2S)-2-[4-(3-fluoroanilino)-6-pyridin-4-ylpyrimidin-2-yl]pyrrolidin-1-yl]-[(2R)-oxolan-2-yl]methanone
CID 92568816

Frequently Asked Questions

What is the IUPAC name of (5R)-5-[(3S)-3-[4-(3-fluoroanilino)-6-pyridin-4-ylpyrimidin-2-yl]pyrrolidine-1-carbonyl]pyrrolidin-2-one?
The IUPAC name of (5R)-5-[(3S)-3-[4-(3-fluoroanilino)-6-pyridin-4-ylpyrimidin-2-yl]pyrrolidine-1-carbonyl]pyrrolidin-2-one (CID 92568833) is (5R)-5-[(3S)-3-[4-(3-fluoroanilino)-6-pyridin-4-ylpyrimidin-2-yl]pyrrolidine-1-carbonyl]pyrrolidin-2-one.
What is the SMILES notation for (5R)-5-[(3S)-3-[4-(3-fluoroanilino)-6-pyridin-4-ylpyrimidin-2-yl]pyrrolidine-1-carbonyl]pyrrolidin-2-one?
The canonical SMILES for (5R)-5-[(3S)-3-[4-(3-fluoroanilino)-6-pyridin-4-ylpyrimidin-2-yl]pyrrolidine-1-carbonyl]pyrrolidin-2-one is O=C1CC[C@H](C(=O)N2CC[C@H](c3nc(Nc4cccc(F)c4)cc(-c4ccncc4)n3)C2)N1.
What is the InChIKey of (5R)-5-[(3S)-3-[4-(3-fluoroanilino)-6-pyridin-4-ylpyrimidin-2-yl]pyrrolidine-1-carbonyl]pyrrolidin-2-one?
The InChIKey is MLQZMMIXIJQRFG-QFBILLFUSA-N. The full InChI is InChI=1S/C24H23FN6O2/c25-17-2-1-3-18(12-17)27-21-13-20(15-6-9-26-10-7-15)29-23(30-21)16-8-11-31(14-16)24(33)19-4-5-22(32)28-19/h1-3,6-7,9-10,12-13,16,19H,4-5,8,11,14H2,(H,28,32)(H,27,29,30)/t16-,19+/m0/s1.
What are the key properties of (5R)-5-[(3S)-3-[4-(3-fluoroanilino)-6-pyridin-4-ylpyrimidin-2-yl]pyrrolidine-1-carbonyl]pyrrolidin-2-one?
(5R)-5-[(3S)-3-[4-(3-fluoroanilino)-6-pyridin-4-ylpyrimidin-2-yl]pyrrolidine-1-carbonyl]pyrrolidin-2-one has a molecular weight of 446.49 g/mol, XLogP of 3.02, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-5-[(3S)-3-[4-(3-fluoroanilino)-6-pyridin-4-ylpyrimidin-2-yl]pyrrolidine-1-carbonyl]pyrrolidin-2-one is sourced from PubChem (CID 92568833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).