(3R)-1-[2-[3-(4-acetylpiperazine-1-carbonyl)cyclobutyl]pyrimidin-5-yl]-3-[[6-(4-fluorophenoxy)-3-pyridinyl]oxy]pyrrolidin-2-one

C30H31FN6O5 — CID 142414513

IUPAC(3R)-1-[2-[3-(4-acetylpiperazine-1-carbonyl)cyclobutyl]pyrimidin-5-yl]-3-[[6-(4-fluorophenoxy)-3-pyridinyl]oxy]pyrrolidin-2-one
SMILESCC(=O)N1CCN(C(=O)C2CC(c3ncc(N4CC[C@@H](Oc5ccc(Oc6ccc(F)cc6)nc5)C4=O)cn3)C2)CC1
InChIInChI=1S/C30H31FN6O5/c1-19(38)35-10-12-36(13-11-35)29(39)21-14-20(15-21)28-33-16-23(17-34-28)37-9-8-26(30(37)40)41-25-6-7-27(32-18-25)42-24-4-2-22(31)3-5-24/h2-7,16-18,20-21,26H,8-15H2,1H3/t20?,21?,26-/m1/s1
InChIKeyJMONVYFCACRTKL-VGMBQNGWSA-N
MW574.61 g/mol
LogP3.17
Rot. Bonds7

About (3R)-1-[2-[3-(4-acetylpiperazine-1-carbonyl)cyclobutyl]pyrimidin-5-yl]-3-[[6-(4-fluorophenoxy)-3-pyridinyl]oxy]pyrrolidin-2-one

(3R)-1-[2-[3-(4-acetylpiperazine-1-carbonyl)cyclobutyl]pyrimidin-5-yl]-3-[[6-(4-fluorophenoxy)-3-pyridinyl]oxy]pyrrolidin-2-one (PubChem CID 142414513) has the molecular formula C30H31FN6O5 and a molecular weight of 574.61 g/mol. Its IUPAC name is (3R)-1-[2-[3-(4-acetylpiperazine-1-carbonyl)cyclobutyl]pyrimidin-5-yl]-3-[[6-(4-fluorophenoxy)-3-pyridinyl]oxy]pyrrolidin-2-one.

Molecular Properties

Compound Name(3R)-1-[2-[3-(4-acetylpiperazine-1-carbonyl)cyclobutyl]pyrimidin-5-yl]-3-[[6-(4-fluorophenoxy)-3-pyridinyl]oxy]pyrrolidin-2-one
PubChem CID142414513
Molecular FormulaC30H31FN6O5
Molecular Weight574.61 g/mol
Exact Mass574.23
IUPAC Name(3R)-1-[2-[3-(4-acetylpiperazine-1-carbonyl)cyclobutyl]pyrimidin-5-yl]-3-[[6-(4-fluorophenoxy)-3-pyridinyl]oxy]pyrrolidin-2-one
SMILESCC(=O)N1CCN(C(=O)C2CC(c3ncc(N4CC[C@@H](Oc5ccc(Oc6ccc(F)cc6)nc5)C4=O)cn3)C2)CC1
InChIInChI=1S/C30H31FN6O5/c1-19(38)35-10-12-36(13-11-35)29(39)21-14-20(15-21)28-33-16-23(17-34-28)37-9-8-26(30(37)40)41-25-6-7-27(32-18-25)42-24-4-2-22(31)3-5-24/h2-7,16-18,20-21,26H,8-15H2,1H3/t20?,21?,26-/m1/s1
InChIKeyJMONVYFCACRTKL-VGMBQNGWSA-N
XLogP3.17
TPSA118.06 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500574.61
LogP ≤ 53.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

N,N-dimethyl-2-[3-[5-[(3R)-2-oxo-3-[[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]oxy]pyrrolidin-1-yl]pyrimidin-2-yl]cyclobutyl]acetamide
CID 167004104
8-fluoro-6-[(3R)-3-[[6-(4-fluorophenoxy)-3-pyridinyl]oxy]-2-oxopyrrolidin-1-yl]-2H-[1,2,4]triazolo[4,3-a]pyridin-3-one
CID 118417796
N,2-diethyl-4-[5-[(3R)-3-[[6-[(4-fluorophenyl)methoxy]-3-pyridinyl]oxy]-2-oxopyrrolidin-1-yl]pyrimidin-2-yl]butanamide
CID 167004036
(3R)-3-[[6-(4-fluorophenoxy)-3-pyridinyl]oxy]pyrrolidin-2-one
CID 86715088
1-[5-[(3R)-3-[4-(4-fluorobenzoyl)phenoxy]-2-oxopyrrolidin-1-yl]pyrimidin-2-yl]-N,N-dimethylazetidine-3-carboxamide
CID 139437082
methyl 1-[5-[3-[[6-(cyclopropylmethoxy)-3-pyridinyl]oxy]-2-oxopyrrolidin-1-yl]pyrimidin-2-yl]azetidine-3-carboxylate
CID 135306598
6-[(3R)-3-[(6-ethoxy-3-pyridinyl)oxy]-2-oxopyrrolidin-1-yl]-4-fluoro-2-(2-oxo-2-pyrrolidin-1-ylethyl)-3H-isoindol-1-one
CID 118418279
(3R)-3-[[6-(cyclopropylmethoxy)-3-pyridinyl]oxy]-1-[7-fluoro-3-oxo-2-(2-oxopropyl)-1,2-dihydroinden-5-yl]pyrrolidin-2-one
CID 118427334
(3R)-3-[[6-(4-fluorophenoxy)-3-pyridinyl]methyl]-1-(2-methylpyrimidin-5-yl)pyrrolidin-2-one;3-methylsulfinylpentane
CID 142414546
(3R)-3-[[6-(3-ethoxypropoxy)-3-pyridinyl]oxy]-1-(7-fluoro-3-oxo-1,2-dihydroinden-5-yl)pyrrolidin-2-one
CID 90091864
1-[5-[(3R)-2-oxo-3-[[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]oxy]pyrrolidin-1-yl]-2-pyridinyl]azetidine-3-carboxylic acid
CID 135306694
1-[(1S,5R)-3-[[6-(4-fluorophenoxy)-3-pyridinyl]sulfonyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]ethanone
CID 175945568

Frequently Asked Questions

What is the IUPAC name of (3R)-1-[2-[3-(4-acetylpiperazine-1-carbonyl)cyclobutyl]pyrimidin-5-yl]-3-[[6-(4-fluorophenoxy)-3-pyridinyl]oxy]pyrrolidin-2-one?
The IUPAC name of (3R)-1-[2-[3-(4-acetylpiperazine-1-carbonyl)cyclobutyl]pyrimidin-5-yl]-3-[[6-(4-fluorophenoxy)-3-pyridinyl]oxy]pyrrolidin-2-one (CID 142414513) is (3R)-1-[2-[3-(4-acetylpiperazine-1-carbonyl)cyclobutyl]pyrimidin-5-yl]-3-[[6-(4-fluorophenoxy)-3-pyridinyl]oxy]pyrrolidin-2-one.
What is the SMILES notation for (3R)-1-[2-[3-(4-acetylpiperazine-1-carbonyl)cyclobutyl]pyrimidin-5-yl]-3-[[6-(4-fluorophenoxy)-3-pyridinyl]oxy]pyrrolidin-2-one?
The canonical SMILES for (3R)-1-[2-[3-(4-acetylpiperazine-1-carbonyl)cyclobutyl]pyrimidin-5-yl]-3-[[6-(4-fluorophenoxy)-3-pyridinyl]oxy]pyrrolidin-2-one is CC(=O)N1CCN(C(=O)C2CC(c3ncc(N4CC[C@@H](Oc5ccc(Oc6ccc(F)cc6)nc5)C4=O)cn3)C2)CC1.
What is the InChIKey of (3R)-1-[2-[3-(4-acetylpiperazine-1-carbonyl)cyclobutyl]pyrimidin-5-yl]-3-[[6-(4-fluorophenoxy)-3-pyridinyl]oxy]pyrrolidin-2-one?
The InChIKey is JMONVYFCACRTKL-VGMBQNGWSA-N. The full InChI is InChI=1S/C30H31FN6O5/c1-19(38)35-10-12-36(13-11-35)29(39)21-14-20(15-21)28-33-16-23(17-34-28)37-9-8-26(30(37)40)41-25-6-7-27(32-18-25)42-24-4-2-22(31)3-5-24/h2-7,16-18,20-21,26H,8-15H2,1H3/t20?,21?,26-/m1/s1.
What are the key properties of (3R)-1-[2-[3-(4-acetylpiperazine-1-carbonyl)cyclobutyl]pyrimidin-5-yl]-3-[[6-(4-fluorophenoxy)-3-pyridinyl]oxy]pyrrolidin-2-one?
(3R)-1-[2-[3-(4-acetylpiperazine-1-carbonyl)cyclobutyl]pyrimidin-5-yl]-3-[[6-(4-fluorophenoxy)-3-pyridinyl]oxy]pyrrolidin-2-one has a molecular weight of 574.61 g/mol, XLogP of 3.17, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-[2-[3-(4-acetylpiperazine-1-carbonyl)cyclobutyl]pyrimidin-5-yl]-3-[[6-(4-fluorophenoxy)-3-pyridinyl]oxy]pyrrolidin-2-one is sourced from PubChem (CID 142414513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).