N-[1-(7-cyclopropyl-2-oxopyrrolo[2,3-d]pyrimidin-3-yl)-2-(4-fluorophenyl)-2-oxoethyl]formamide

C18H15FN4O3 — CID 171099076

IUPACN-[1-(7-cyclopropyl-2-oxopyrrolo[2,3-d]pyrimidin-3-yl)-2-(4-fluorophenyl)-2-oxoethyl]formamide
SMILESO=CNC(C(=O)c1ccc(F)cc1)n1cc2ccn(C3CC3)c2nc1=O
InChIInChI=1S/C18H15FN4O3/c19-13-3-1-11(2-4-13)15(25)17(20-10-24)23-9-12-7-8-22(14-5-6-14)16(12)21-18(23)26/h1-4,7-10,14,17H,5-6H2,(H,20,24)
InChIKeyPJKZZNIDYFJOLS-UHFFFAOYSA-N
MW354.34 g/mol
LogP1.80
Rot. Bonds6

About N-[1-(7-cyclopropyl-2-oxopyrrolo[2,3-d]pyrimidin-3-yl)-2-(4-fluorophenyl)-2-oxoethyl]formamide

N-[1-(7-cyclopropyl-2-oxopyrrolo[2,3-d]pyrimidin-3-yl)-2-(4-fluorophenyl)-2-oxoethyl]formamide (PubChem CID 171099076) has the molecular formula C18H15FN4O3 and a molecular weight of 354.34 g/mol. Its IUPAC name is N-[1-(7-cyclopropyl-2-oxopyrrolo[2,3-d]pyrimidin-3-yl)-2-(4-fluorophenyl)-2-oxoethyl]formamide.

Molecular Properties

Compound NameN-[1-(7-cyclopropyl-2-oxopyrrolo[2,3-d]pyrimidin-3-yl)-2-(4-fluorophenyl)-2-oxoethyl]formamide
PubChem CID171099076
Molecular FormulaC18H15FN4O3
Molecular Weight354.34 g/mol
Exact Mass354.11
IUPAC NameN-[1-(7-cyclopropyl-2-oxopyrrolo[2,3-d]pyrimidin-3-yl)-2-(4-fluorophenyl)-2-oxoethyl]formamide
SMILESO=CNC(C(=O)c1ccc(F)cc1)n1cc2ccn(C3CC3)c2nc1=O
InChIInChI=1S/C18H15FN4O3/c19-13-3-1-11(2-4-13)15(25)17(20-10-24)23-9-12-7-8-22(14-5-6-14)16(12)21-18(23)26/h1-4,7-10,14,17H,5-6H2,(H,20,24)
InChIKeyPJKZZNIDYFJOLS-UHFFFAOYSA-N
XLogP1.80
TPSA85.99 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.34
LogP ≤ 51.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

6-(4-fluorobenzoyl)-9-propan-2-yl-1H-purin-2-one
CID 151490525
N-[2-(4-fluorophenyl)-2-oxo-1-[2-oxo-7-(trifluoromethyl)pyrrolo[2,3-d]pyrimidin-3-yl]ethyl]formamide
CID 171098722
N-[1-[5-fluoro-4-(methylamino)-2-oxopyrimidin-1-yl]-2-(3-fluoro-4-methylphenyl)-2-oxoethyl]formamide
CID 171099145
N-[2-(4-fluorophenyl)-2-oxo-1-[2-oxo-7-(trifluoromethyl)pyrrolo[2,3-d]pyrimidin-3-yl]ethyl]-2-methylpropanamide
CID 174243801
N-[1-(4-cyclopropyl-2-oxopyrimidin-1-yl)-2-oxo-2-[4-(trifluoromethyl)phenyl]ethyl]formamide
CID 177328680
N-[1-(4-cyclopropyl-2-oxopyrimidin-1-yl)-2-(3,5-difluoro-4-methylphenyl)-2-oxoethyl]formamide
CID 177328764
N-[1-(4-cyclopropyl-2-oxopyrimidin-1-yl)-2-(3,4-difluorophenyl)-2-oxoethyl]formamide
CID 177328768
N-[1-(4-cyclopropyl-2-oxopyrimidin-1-yl)-2-(3-fluoro-4-methylphenyl)-2-oxoethyl]formamide
CID 177328844
N-[1-(4-cyclopropyl-2-oxopyrimidin-1-yl)-2-(4-fluorophenyl)-2-oxoethyl]formamide
CID 177328858
3-amino-N-[2-(4-fluorophenyl)-2-oxoethyl]-4-oxopyrido[1,2-a]pyrimidine-7-carboxamide
CID 44783018
7-(2-Ethylpiperidin-1-yl)-2-[2-(4-fluorophenyl)-2-oxoethyl]-[1,2,4]triazolo[4,3-a]pyrimidin-3-one
CID 110278282
N-[1-(4-cyclopropyl-2-oxopyrimidin-1-yl)-2-oxo-2-phenylethyl]formamide
CID 177328807

Frequently Asked Questions

What is the IUPAC name of N-[1-(7-cyclopropyl-2-oxopyrrolo[2,3-d]pyrimidin-3-yl)-2-(4-fluorophenyl)-2-oxoethyl]formamide?
The IUPAC name of N-[1-(7-cyclopropyl-2-oxopyrrolo[2,3-d]pyrimidin-3-yl)-2-(4-fluorophenyl)-2-oxoethyl]formamide (CID 171099076) is N-[1-(7-cyclopropyl-2-oxopyrrolo[2,3-d]pyrimidin-3-yl)-2-(4-fluorophenyl)-2-oxoethyl]formamide.
What is the SMILES notation for N-[1-(7-cyclopropyl-2-oxopyrrolo[2,3-d]pyrimidin-3-yl)-2-(4-fluorophenyl)-2-oxoethyl]formamide?
The canonical SMILES for N-[1-(7-cyclopropyl-2-oxopyrrolo[2,3-d]pyrimidin-3-yl)-2-(4-fluorophenyl)-2-oxoethyl]formamide is O=CNC(C(=O)c1ccc(F)cc1)n1cc2ccn(C3CC3)c2nc1=O.
What is the InChIKey of N-[1-(7-cyclopropyl-2-oxopyrrolo[2,3-d]pyrimidin-3-yl)-2-(4-fluorophenyl)-2-oxoethyl]formamide?
The InChIKey is PJKZZNIDYFJOLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15FN4O3/c19-13-3-1-11(2-4-13)15(25)17(20-10-24)23-9-12-7-8-22(14-5-6-14)16(12)21-18(23)26/h1-4,7-10,14,17H,5-6H2,(H,20,24).
What are the key properties of N-[1-(7-cyclopropyl-2-oxopyrrolo[2,3-d]pyrimidin-3-yl)-2-(4-fluorophenyl)-2-oxoethyl]formamide?
N-[1-(7-cyclopropyl-2-oxopyrrolo[2,3-d]pyrimidin-3-yl)-2-(4-fluorophenyl)-2-oxoethyl]formamide has a molecular weight of 354.34 g/mol, XLogP of 1.80, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(7-cyclopropyl-2-oxopyrrolo[2,3-d]pyrimidin-3-yl)-2-(4-fluorophenyl)-2-oxoethyl]formamide is sourced from PubChem (CID 171099076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).