1-[5-[(3R)-3-[4-(4-fluorobenzoyl)phenoxy]-2-oxopyrrolidin-1-yl]pyrimidin-2-yl]-N,N-dimethylazetidine-3-carboxamide

C27H26FN5O4 — CID 139437082

IUPAC1-[5-[(3R)-3-[4-(4-fluorobenzoyl)phenoxy]-2-oxopyrrolidin-1-yl]pyrimidin-2-yl]-N,N-dimethylazetidine-3-carboxamide
SMILESCN(C)C(=O)C1CN(c2ncc(N3CC[C@@H](Oc4ccc(C(=O)c5ccc(F)cc5)cc4)C3=O)cn2)C1
InChIInChI=1S/C27H26FN5O4/c1-31(2)25(35)19-15-32(16-19)27-29-13-21(14-30-27)33-12-11-23(26(33)36)37-22-9-5-18(6-10-22)24(34)17-3-7-20(28)8-4-17/h3-10,13-14,19,23H,11-12,15-16H2,1-2H3/t23-/m1/s1
InChIKeyOHHKNPSXDQOJTR-HSZRJFAPSA-N
MW503.53 g/mol
LogP2.56
Rot. Bonds7

About 1-[5-[(3R)-3-[4-(4-fluorobenzoyl)phenoxy]-2-oxopyrrolidin-1-yl]pyrimidin-2-yl]-N,N-dimethylazetidine-3-carboxamide

1-[5-[(3R)-3-[4-(4-fluorobenzoyl)phenoxy]-2-oxopyrrolidin-1-yl]pyrimidin-2-yl]-N,N-dimethylazetidine-3-carboxamide (PubChem CID 139437082) has the molecular formula C27H26FN5O4 and a molecular weight of 503.53 g/mol. Its IUPAC name is 1-[5-[(3R)-3-[4-(4-fluorobenzoyl)phenoxy]-2-oxopyrrolidin-1-yl]pyrimidin-2-yl]-N,N-dimethylazetidine-3-carboxamide.

Molecular Properties

Compound Name1-[5-[(3R)-3-[4-(4-fluorobenzoyl)phenoxy]-2-oxopyrrolidin-1-yl]pyrimidin-2-yl]-N,N-dimethylazetidine-3-carboxamide
PubChem CID139437082
Molecular FormulaC27H26FN5O4
Molecular Weight503.53 g/mol
Exact Mass503.20
IUPAC Name1-[5-[(3R)-3-[4-(4-fluorobenzoyl)phenoxy]-2-oxopyrrolidin-1-yl]pyrimidin-2-yl]-N,N-dimethylazetidine-3-carboxamide
SMILESCN(C)C(=O)C1CN(c2ncc(N3CC[C@@H](Oc4ccc(C(=O)c5ccc(F)cc5)cc4)C3=O)cn2)C1
InChIInChI=1S/C27H26FN5O4/c1-31(2)25(35)19-15-32(16-19)27-29-13-21(14-30-27)33-12-11-23(26(33)36)37-22-9-5-18(6-10-22)24(34)17-3-7-20(28)8-4-17/h3-10,13-14,19,23H,11-12,15-16H2,1-2H3/t23-/m1/s1
InChIKeyOHHKNPSXDQOJTR-HSZRJFAPSA-N
XLogP2.56
TPSA95.94 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.53
LogP ≤ 52.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

1-[5-[(3R)-3-[4-(4-fluoro-4-methylpentanoyl)phenoxy]-2-oxopyrrolidin-1-yl]pyrimidin-2-yl]-N,N-dimethylazetidine-3-carboxamide
CID 167004254
1-[5-[(3R)-3-[[6-(cyclopropanecarbonyl)-3-pyridinyl]oxy]-2-oxopyrrolidin-1-yl]pyrimidin-2-yl]-N,N-dimethylazetidine-3-carboxamide
CID 139437027
(3R)-3-[4-(cyclopropanecarbonyl)phenoxy]-1-[2-(3-methylsulfinylazetidin-1-yl)pyrimidin-5-yl]pyrrolidin-2-one;ethane
CID 142414589
1-[5-[(3R)-3-[[6-(cyclopropylmethoxy)-3-pyridinyl]oxy]-2-oxopyrrolidin-1-yl]-3-fluoro-2-pyridinyl]-N,N-dimethylazetidine-3-carboxamide
CID 139437081
methyl 1-[5-[3-[[6-(cyclopropylmethoxy)-3-pyridinyl]oxy]-2-oxopyrrolidin-1-yl]pyrimidin-2-yl]azetidine-3-carboxylate
CID 135306598
4-[1-[5-[(3R)-3-[[6-(2,2-difluoropropoxy)-3-pyridinyl]oxy]-2-oxopyrrolidin-1-yl]pyrimidin-2-yl]azetidin-3-yl]-1H-1,2,4-triazol-5-one
CID 167004120
(3R)-1-[2-[3-(4-acetylpiperazine-1-carbonyl)cyclobutyl]pyrimidin-5-yl]-3-[[6-(4-fluorophenoxy)-3-pyridinyl]oxy]pyrrolidin-2-one
CID 142414513
(3R)-3-[[6-(2-fluoro-2-methylpropoxy)-3-pyridinyl]oxy]-1-[2-(3-propan-2-ylsulfanylazetidin-1-yl)pyrimidin-5-yl]pyrrolidin-2-one
CID 167004103
N,N-dimethyl-1-[5-[(3R)-3-[[6-(5-methyl-1,3-thiazol-2-yl)-3-pyridinyl]oxy]pyrrolidin-1-yl]pyrimidin-2-yl]azetidine-3-carboxamide
CID 139437092
N,N-diethyl-1-[5-[(3R)-3-[[6-(4-fluorophenoxy)-3-pyridinyl]oxy]-2-hydroxy-2-methylpyrrolidin-1-yl]pyrimidin-2-yl]azetidine-3-carboxamide
CID 167004256
ethane;(4-fluorophenyl)-(2-piperazin-1-ylpyrimidin-5-yl)methanone
CID 155711023
[4-(4-fluorophenoxy)piperidin-1-yl]-(2-piperidin-1-ylpyrimidin-5-yl)methanone
CID 46971656

Frequently Asked Questions

What is the IUPAC name of 1-[5-[(3R)-3-[4-(4-fluorobenzoyl)phenoxy]-2-oxopyrrolidin-1-yl]pyrimidin-2-yl]-N,N-dimethylazetidine-3-carboxamide?
The IUPAC name of 1-[5-[(3R)-3-[4-(4-fluorobenzoyl)phenoxy]-2-oxopyrrolidin-1-yl]pyrimidin-2-yl]-N,N-dimethylazetidine-3-carboxamide (CID 139437082) is 1-[5-[(3R)-3-[4-(4-fluorobenzoyl)phenoxy]-2-oxopyrrolidin-1-yl]pyrimidin-2-yl]-N,N-dimethylazetidine-3-carboxamide.
What is the SMILES notation for 1-[5-[(3R)-3-[4-(4-fluorobenzoyl)phenoxy]-2-oxopyrrolidin-1-yl]pyrimidin-2-yl]-N,N-dimethylazetidine-3-carboxamide?
The canonical SMILES for 1-[5-[(3R)-3-[4-(4-fluorobenzoyl)phenoxy]-2-oxopyrrolidin-1-yl]pyrimidin-2-yl]-N,N-dimethylazetidine-3-carboxamide is CN(C)C(=O)C1CN(c2ncc(N3CC[C@@H](Oc4ccc(C(=O)c5ccc(F)cc5)cc4)C3=O)cn2)C1.
What is the InChIKey of 1-[5-[(3R)-3-[4-(4-fluorobenzoyl)phenoxy]-2-oxopyrrolidin-1-yl]pyrimidin-2-yl]-N,N-dimethylazetidine-3-carboxamide?
The InChIKey is OHHKNPSXDQOJTR-HSZRJFAPSA-N. The full InChI is InChI=1S/C27H26FN5O4/c1-31(2)25(35)19-15-32(16-19)27-29-13-21(14-30-27)33-12-11-23(26(33)36)37-22-9-5-18(6-10-22)24(34)17-3-7-20(28)8-4-17/h3-10,13-14,19,23H,11-12,15-16H2,1-2H3/t23-/m1/s1.
What are the key properties of 1-[5-[(3R)-3-[4-(4-fluorobenzoyl)phenoxy]-2-oxopyrrolidin-1-yl]pyrimidin-2-yl]-N,N-dimethylazetidine-3-carboxamide?
1-[5-[(3R)-3-[4-(4-fluorobenzoyl)phenoxy]-2-oxopyrrolidin-1-yl]pyrimidin-2-yl]-N,N-dimethylazetidine-3-carboxamide has a molecular weight of 503.53 g/mol, XLogP of 2.56, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[(3R)-3-[4-(4-fluorobenzoyl)phenoxy]-2-oxopyrrolidin-1-yl]pyrimidin-2-yl]-N,N-dimethylazetidine-3-carboxamide is sourced from PubChem (CID 139437082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).