5-(3-chloro-4-fluorophenyl)-7-cyclopropyl-3-[2-(3-fluoro-3-methylazetidin-1-yl)-2-oxoethyl]pyrrolo[2,3-d]pyrimidin-4-one

C21H19ClF2N4O2 — CID 146315728

IUPAC5-(3-chloro-4-fluorophenyl)-7-cyclopropyl-3-[2-(3-fluoro-3-methylazetidin-1-yl)-2-oxoethyl]pyrrolo[2,3-d]pyrimidin-4-one
SMILESCC1(F)CN(C(=O)Cn2cnc3c(c(-c4ccc(F)c(Cl)c4)cn3C3CC3)c2=O)C1
InChIInChI=1S/C21H19ClF2N4O2/c1-21(24)9-27(10-21)17(29)8-26-11-25-19-18(20(26)30)14(7-28(19)13-3-4-13)12-2-5-16(23)15(22)6-12/h2,5-7,11,13H,3-4,8-10H2,1H3
InChIKeyNULHGWQIRTXKAY-UHFFFAOYSA-N
MW432.86 g/mol
LogP3.56
Rot. Bonds4

About 5-(3-chloro-4-fluorophenyl)-7-cyclopropyl-3-[2-(3-fluoro-3-methylazetidin-1-yl)-2-oxoethyl]pyrrolo[2,3-d]pyrimidin-4-one

5-(3-chloro-4-fluorophenyl)-7-cyclopropyl-3-[2-(3-fluoro-3-methylazetidin-1-yl)-2-oxoethyl]pyrrolo[2,3-d]pyrimidin-4-one (PubChem CID 146315728) has the molecular formula C21H19ClF2N4O2 and a molecular weight of 432.86 g/mol. Its IUPAC name is 5-(3-chloro-4-fluorophenyl)-7-cyclopropyl-3-[2-(3-fluoro-3-methylazetidin-1-yl)-2-oxoethyl]pyrrolo[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name5-(3-chloro-4-fluorophenyl)-7-cyclopropyl-3-[2-(3-fluoro-3-methylazetidin-1-yl)-2-oxoethyl]pyrrolo[2,3-d]pyrimidin-4-one
PubChem CID146315728
Molecular FormulaC21H19ClF2N4O2
Molecular Weight432.86 g/mol
Exact Mass432.12
IUPAC Name5-(3-chloro-4-fluorophenyl)-7-cyclopropyl-3-[2-(3-fluoro-3-methylazetidin-1-yl)-2-oxoethyl]pyrrolo[2,3-d]pyrimidin-4-one
SMILESCC1(F)CN(C(=O)Cn2cnc3c(c(-c4ccc(F)c(Cl)c4)cn3C3CC3)c2=O)C1
InChIInChI=1S/C21H19ClF2N4O2/c1-21(24)9-27(10-21)17(29)8-26-11-25-19-18(20(26)30)14(7-28(19)13-3-4-13)12-2-5-16(23)15(22)6-12/h2,5-7,11,13H,3-4,8-10H2,1H3
InChIKeyNULHGWQIRTXKAY-UHFFFAOYSA-N
XLogP3.56
TPSA60.13 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.86
LogP ≤ 53.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(3S)-1-[(2R)-2-(3-chlorophenyl)-2-methyl-1,3-dihydropyrrolo[2,3-b]pyridine-5-carbonyl]pyrrolidin-3-yl]-N-methylacetamide
CID 146430110
N-[(3S)-1-[(2S)-2-(3-chlorophenyl)-2-methyl-1,3-dihydropyrrolo[2,3-b]pyridine-5-carbonyl]pyrrolidin-3-yl]-N-methylacetamide
CID 146430191
7-Ethyl-3-[2-(3-fluoropyrrolidin-1-yl)-2-oxoethyl]-5-[4-fluoro-3-(trifluoromethyl)phenyl]pyrrolo[2,3-d]pyrimidin-4-one
CID 129227759
(2S,4R)-1-(6-acetamidonicotinoyl)-N-(3-chloro-2-fluorobenzyl)-4-fluoropyrrolidine-2-carboxamide
CID 118323712
N-(1-(3-(4''-Chloro-1'',2''-dihydrospiro[cyclopropane-1,3''-pyrrolo[2,3-b]pyridin]-5''-yl)-2-fluorobenzoyl)azetidin-3-yl)acetamide
CID 146537047
7-(3-Chloro-4-fluorophenyl)-3-ethyl-5-phenylpyrrolo[2,3-d]pyrimidin-4-one
CID 139219379
7-(3-Chloro-4-fluorophenyl)-5-phenyl-3-propylpyrrolo[2,3-d]pyrimidin-4-one
CID 139219380
5-(4-Chlorophenyl)-3-ethyl-7-(4-fluorophenyl)pyrrolo[2,3-d]pyrimidin-4-one
CID 139219386
5-(4-Chlorophenyl)-7-(4-fluorophenyl)-3-propan-2-ylpyrrolo[2,3-d]pyrimidin-4-one
CID 139219387
5-(4-Chlorophenyl)-3-(3-chloropropyl)-7-(4-fluorophenyl)pyrrolo[2,3-d]pyrimidin-4-one
CID 139219388
7-(3-Chloro-4-fluorophenyl)-5-(4-chlorophenyl)-3-ethylpyrrolo[2,3-d]pyrimidin-4-one
CID 139219390
7-(3-Chloro-4-fluorophenyl)-5-(4-chlorophenyl)-3-propan-2-ylpyrrolo[2,3-d]pyrimidin-4-one
CID 139219391

Frequently Asked Questions

What is the IUPAC name of 5-(3-chloro-4-fluorophenyl)-7-cyclopropyl-3-[2-(3-fluoro-3-methylazetidin-1-yl)-2-oxoethyl]pyrrolo[2,3-d]pyrimidin-4-one?
The IUPAC name of 5-(3-chloro-4-fluorophenyl)-7-cyclopropyl-3-[2-(3-fluoro-3-methylazetidin-1-yl)-2-oxoethyl]pyrrolo[2,3-d]pyrimidin-4-one (CID 146315728) is 5-(3-chloro-4-fluorophenyl)-7-cyclopropyl-3-[2-(3-fluoro-3-methylazetidin-1-yl)-2-oxoethyl]pyrrolo[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 5-(3-chloro-4-fluorophenyl)-7-cyclopropyl-3-[2-(3-fluoro-3-methylazetidin-1-yl)-2-oxoethyl]pyrrolo[2,3-d]pyrimidin-4-one?
The canonical SMILES for 5-(3-chloro-4-fluorophenyl)-7-cyclopropyl-3-[2-(3-fluoro-3-methylazetidin-1-yl)-2-oxoethyl]pyrrolo[2,3-d]pyrimidin-4-one is CC1(F)CN(C(=O)Cn2cnc3c(c(-c4ccc(F)c(Cl)c4)cn3C3CC3)c2=O)C1.
What is the InChIKey of 5-(3-chloro-4-fluorophenyl)-7-cyclopropyl-3-[2-(3-fluoro-3-methylazetidin-1-yl)-2-oxoethyl]pyrrolo[2,3-d]pyrimidin-4-one?
The InChIKey is NULHGWQIRTXKAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClF2N4O2/c1-21(24)9-27(10-21)17(29)8-26-11-25-19-18(20(26)30)14(7-28(19)13-3-4-13)12-2-5-16(23)15(22)6-12/h2,5-7,11,13H,3-4,8-10H2,1H3.
What are the key properties of 5-(3-chloro-4-fluorophenyl)-7-cyclopropyl-3-[2-(3-fluoro-3-methylazetidin-1-yl)-2-oxoethyl]pyrrolo[2,3-d]pyrimidin-4-one?
5-(3-chloro-4-fluorophenyl)-7-cyclopropyl-3-[2-(3-fluoro-3-methylazetidin-1-yl)-2-oxoethyl]pyrrolo[2,3-d]pyrimidin-4-one has a molecular weight of 432.86 g/mol, XLogP of 3.56, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-chloro-4-fluorophenyl)-7-cyclopropyl-3-[2-(3-fluoro-3-methylazetidin-1-yl)-2-oxoethyl]pyrrolo[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 146315728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).