N-[[4-(2-cyano-5-fluoroanilino)phenyl]methyl]-1-(2-oxo-2-pyrimidin-5-ylethyl)cyclopropane-1-carboxamide

C24H20FN5O2 — CID 149308940

IUPACN-[[4-(2-cyano-5-fluoroanilino)phenyl]methyl]-1-(2-oxo-2-pyrimidin-5-ylethyl)cyclopropane-1-carboxamide
SMILESN#Cc1ccc(F)cc1Nc1ccc(CNC(=O)C2(CC(=O)c3cncnc3)CC2)cc1
InChIInChI=1S/C24H20FN5O2/c25-19-4-3-17(11-26)21(9-19)30-20-5-1-16(2-6-20)12-29-23(32)24(7-8-24)10-22(31)18-13-27-15-28-14-18/h1-6,9,13-15,30H,7-8,10,12H2,(H,29,32)
InChIKeyXYFPTAHKHVPBGJ-UHFFFAOYSA-N
MW429.46 g/mol
LogP3.90
Rot. Bonds8

About N-[[4-(2-cyano-5-fluoroanilino)phenyl]methyl]-1-(2-oxo-2-pyrimidin-5-ylethyl)cyclopropane-1-carboxamide

N-[[4-(2-cyano-5-fluoroanilino)phenyl]methyl]-1-(2-oxo-2-pyrimidin-5-ylethyl)cyclopropane-1-carboxamide (PubChem CID 149308940) has the molecular formula C24H20FN5O2 and a molecular weight of 429.46 g/mol. Its IUPAC name is N-[[4-(2-cyano-5-fluoroanilino)phenyl]methyl]-1-(2-oxo-2-pyrimidin-5-ylethyl)cyclopropane-1-carboxamide.

Molecular Properties

Compound NameN-[[4-(2-cyano-5-fluoroanilino)phenyl]methyl]-1-(2-oxo-2-pyrimidin-5-ylethyl)cyclopropane-1-carboxamide
PubChem CID149308940
Molecular FormulaC24H20FN5O2
Molecular Weight429.46 g/mol
Exact Mass429.16
IUPAC NameN-[[4-(2-cyano-5-fluoroanilino)phenyl]methyl]-1-(2-oxo-2-pyrimidin-5-ylethyl)cyclopropane-1-carboxamide
SMILESN#Cc1ccc(F)cc1Nc1ccc(CNC(=O)C2(CC(=O)c3cncnc3)CC2)cc1
InChIInChI=1S/C24H20FN5O2/c25-19-4-3-17(11-26)21(9-19)30-20-5-1-16(2-6-20)12-29-23(32)24(7-8-24)10-22(31)18-13-27-15-28-14-18/h1-6,9,13-15,30H,7-8,10,12H2,(H,29,32)
InChIKeyXYFPTAHKHVPBGJ-UHFFFAOYSA-N
XLogP3.90
TPSA107.77 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.46
LogP ≤ 53.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-[[4-(4-fluoroanilino)phenyl]methyl]-1-(2-oxo-2-pyrimidin-5-ylethyl)cyclopropane-1-carboxamide
CID 158746180
(3S)-3-[2-(5-amino-3-pyridinyl)-2-oxoethyl]-N-[[4-[4-fluoro-2-(trifluoromethyl)anilino]phenyl]methyl]oxolane-3-carboxamide
CID 159702603
N-[1-[[4-(4-fluoroanilino)phenyl]methylcarbamoyl]cyclopropyl]pyrimidine-5-carboxamide
CID 59496435
N-[1-[[4-(2-cyano-6-fluoroanilino)phenyl]methylcarbamoyl]cyclopropyl]pyrimidine-5-carboxamide;methane
CID 159730434
1-amino-N-[[4-(2-cyano-4-fluoroanilino)phenyl]methyl]cyclopropane-1-carboxamide;2,2,2-trifluoroacetic acid
CID 67541750
2-[4-(aminomethyl)anilino]-4-fluorobenzonitrile
CID 66616777
1-[2-(5-chloro-3-pyridinyl)-2-oxoethyl]-N-[[5-[4-fluoro-2-(trifluoromethyl)anilino]-2-pyridinyl]methyl]cyclopropane-1-carboxamide
CID 153025765
N-[[5-[4-fluoro-2-(trifluoromethyl)anilino]-2-pyridinyl]methyl]-1-[2-(2-methylpyrimidin-5-yl)-2-oxoethyl]cyclopropane-1-carboxamide
CID 159191125
N-[[4-(2-chloro-3-methoxyphenoxy)phenyl]methyl]-1-(2-oxo-2-pyrimidin-5-ylethyl)cyclopropane-1-carboxamide
CID 58487799
1-[2-(5-amino-3-pyridinyl)-2-oxoethyl]-N-[[3-chloro-5-[4-fluoro-2-(trifluoromethyl)anilino]-2-pyridinyl]methyl]cyclopropane-1-carboxamide
CID 158430011
1-[2-[2-(ethylamino)pyrimidin-5-yl]-2-oxoethyl]-N-[[5-[4-fluoro-2-(trifluoromethyl)anilino]-2-pyridinyl]methyl]cyclopropane-1-carboxamide
CID 162213924
N-[[5-[2-(1,1-difluoroethyl)-6-methylanilino]-2-pyridinyl]methyl]-1-(2-oxo-2-pyrimidin-5-ylethyl)cyclopropane-1-carboxamide
CID 149128315

Frequently Asked Questions

What is the IUPAC name of N-[[4-(2-cyano-5-fluoroanilino)phenyl]methyl]-1-(2-oxo-2-pyrimidin-5-ylethyl)cyclopropane-1-carboxamide?
The IUPAC name of N-[[4-(2-cyano-5-fluoroanilino)phenyl]methyl]-1-(2-oxo-2-pyrimidin-5-ylethyl)cyclopropane-1-carboxamide (CID 149308940) is N-[[4-(2-cyano-5-fluoroanilino)phenyl]methyl]-1-(2-oxo-2-pyrimidin-5-ylethyl)cyclopropane-1-carboxamide.
What is the SMILES notation for N-[[4-(2-cyano-5-fluoroanilino)phenyl]methyl]-1-(2-oxo-2-pyrimidin-5-ylethyl)cyclopropane-1-carboxamide?
The canonical SMILES for N-[[4-(2-cyano-5-fluoroanilino)phenyl]methyl]-1-(2-oxo-2-pyrimidin-5-ylethyl)cyclopropane-1-carboxamide is N#Cc1ccc(F)cc1Nc1ccc(CNC(=O)C2(CC(=O)c3cncnc3)CC2)cc1.
What is the InChIKey of N-[[4-(2-cyano-5-fluoroanilino)phenyl]methyl]-1-(2-oxo-2-pyrimidin-5-ylethyl)cyclopropane-1-carboxamide?
The InChIKey is XYFPTAHKHVPBGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20FN5O2/c25-19-4-3-17(11-26)21(9-19)30-20-5-1-16(2-6-20)12-29-23(32)24(7-8-24)10-22(31)18-13-27-15-28-14-18/h1-6,9,13-15,30H,7-8,10,12H2,(H,29,32).
What are the key properties of N-[[4-(2-cyano-5-fluoroanilino)phenyl]methyl]-1-(2-oxo-2-pyrimidin-5-ylethyl)cyclopropane-1-carboxamide?
N-[[4-(2-cyano-5-fluoroanilino)phenyl]methyl]-1-(2-oxo-2-pyrimidin-5-ylethyl)cyclopropane-1-carboxamide has a molecular weight of 429.46 g/mol, XLogP of 3.90, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(2-cyano-5-fluoroanilino)phenyl]methyl]-1-(2-oxo-2-pyrimidin-5-ylethyl)cyclopropane-1-carboxamide is sourced from PubChem (CID 149308940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).