N-[1-[[4-(2-cyano-6-fluoroanilino)phenyl]methylcarbamoyl]cyclopropyl]pyrimidine-5-carboxamide;methane

C24H23FN6O2 — CID 159730434

IUPACN-[1-[[4-(2-cyano-6-fluoroanilino)phenyl]methylcarbamoyl]cyclopropyl]pyrimidine-5-carboxamide;methane
SMILESC.N#Cc1cccc(F)c1Nc1ccc(CNC(=O)C2(NC(=O)c3cncnc3)CC2)cc1
InChIInChI=1S/C23H19FN6O2.CH4/c24-19-3-1-2-16(10-25)20(19)29-18-6-4-15(5-7-18)11-28-22(32)23(8-9-23)30-21(31)17-12-26-14-27-13-17;/h1-7,12-14,29H,8-9,11H2,(H,28,32)(H,30,31);1H4
InChIKeyNBEBSYCPGACPBB-UHFFFAOYSA-N
MW446.49 g/mol
LogP3.45
Rot. Bonds7

About N-[1-[[4-(2-cyano-6-fluoroanilino)phenyl]methylcarbamoyl]cyclopropyl]pyrimidine-5-carboxamide;methane

N-[1-[[4-(2-cyano-6-fluoroanilino)phenyl]methylcarbamoyl]cyclopropyl]pyrimidine-5-carboxamide;methane (PubChem CID 159730434) has the molecular formula C24H23FN6O2 and a molecular weight of 446.49 g/mol. Its IUPAC name is N-[1-[[4-(2-cyano-6-fluoroanilino)phenyl]methylcarbamoyl]cyclopropyl]pyrimidine-5-carboxamide;methane.

Molecular Properties

Compound NameN-[1-[[4-(2-cyano-6-fluoroanilino)phenyl]methylcarbamoyl]cyclopropyl]pyrimidine-5-carboxamide;methane
PubChem CID159730434
Molecular FormulaC24H23FN6O2
Molecular Weight446.49 g/mol
Exact Mass446.19
IUPAC NameN-[1-[[4-(2-cyano-6-fluoroanilino)phenyl]methylcarbamoyl]cyclopropyl]pyrimidine-5-carboxamide;methane
SMILESC.N#Cc1cccc(F)c1Nc1ccc(CNC(=O)C2(NC(=O)c3cncnc3)CC2)cc1
InChIInChI=1S/C23H19FN6O2.CH4/c24-19-3-1-2-16(10-25)20(19)29-18-6-4-15(5-7-18)11-28-22(32)23(8-9-23)30-21(31)17-12-26-14-27-13-17;/h1-7,12-14,29H,8-9,11H2,(H,28,32)(H,30,31);1H4
InChIKeyNBEBSYCPGACPBB-UHFFFAOYSA-N
XLogP3.45
TPSA119.80 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.49
LogP ≤ 53.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

N-[1-[[4-(4-fluoroanilino)phenyl]methylcarbamoyl]cyclopropyl]pyrimidine-5-carboxamide
CID 59496435
[4-(2-cyano-6-fluoroanilino)phenyl]methylcarbamic acid
CID 67543600
N-[1-[[4-(4-methoxy-2-methylanilino)phenyl]methylcarbamoyl]cyclopropyl]pyrimidine-5-carboxamide
CID 59496187
N-[[4-(2-cyano-5-fluoroanilino)phenyl]methyl]-1-(2-oxo-2-pyrimidin-5-ylethyl)cyclopropane-1-carboxamide
CID 149308940
N-[1-[[4-[4-methylsulfonyl-2-(trifluoromethyl)anilino]phenyl]methylcarbamoyl]cyclopropyl]pyrimidine-5-carboxamide
CID 59496190
N-[1-[[4-(4-carbamoylphenoxy)phenyl]methylcarbamoyl]cyclopropyl]pyrimidine-5-carboxamide
CID 25232411
N-[1-[(4-bromo-2-fluorophenyl)methylcarbamoyl]cyclopropyl]pyrimidine-5-carboxamide
CID 69268257
N-[1-[[4-(2,4-dichlorophenoxy)phenyl]methylcarbamoyl]cyclopropyl]pyrimidine-5-carboxamide
CID 25233474
N-[1-[[5-(2-chloroanilino)-3-fluoro-2-pyridinyl]methylcarbamoyl]cyclopropyl]pyrimidine-5-carboxamide;methane
CID 159993401
N-[1-[[4-[4-chloro-2-(trifluoromethyl)phenoxy]phenyl]methylcarbamoyl]cyclopropyl]pyrimidine-5-carboxamide
CID 66792381
N-[[4-(4-fluoroanilino)phenyl]methyl]-1-(2-oxo-2-pyrimidin-5-ylethyl)cyclopropane-1-carboxamide
CID 158746180
N-[1-[[4-phenoxy-3-(trifluoromethyl)phenyl]methylcarbamoyl]cyclopropyl]pyrimidine-5-carboxamide
CID 25232589

Frequently Asked Questions

What is the IUPAC name of N-[1-[[4-(2-cyano-6-fluoroanilino)phenyl]methylcarbamoyl]cyclopropyl]pyrimidine-5-carboxamide;methane?
The IUPAC name of N-[1-[[4-(2-cyano-6-fluoroanilino)phenyl]methylcarbamoyl]cyclopropyl]pyrimidine-5-carboxamide;methane (CID 159730434) is N-[1-[[4-(2-cyano-6-fluoroanilino)phenyl]methylcarbamoyl]cyclopropyl]pyrimidine-5-carboxamide;methane.
What is the SMILES notation for N-[1-[[4-(2-cyano-6-fluoroanilino)phenyl]methylcarbamoyl]cyclopropyl]pyrimidine-5-carboxamide;methane?
The canonical SMILES for N-[1-[[4-(2-cyano-6-fluoroanilino)phenyl]methylcarbamoyl]cyclopropyl]pyrimidine-5-carboxamide;methane is C.N#Cc1cccc(F)c1Nc1ccc(CNC(=O)C2(NC(=O)c3cncnc3)CC2)cc1.
What is the InChIKey of N-[1-[[4-(2-cyano-6-fluoroanilino)phenyl]methylcarbamoyl]cyclopropyl]pyrimidine-5-carboxamide;methane?
The InChIKey is NBEBSYCPGACPBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19FN6O2.CH4/c24-19-3-1-2-16(10-25)20(19)29-18-6-4-15(5-7-18)11-28-22(32)23(8-9-23)30-21(31)17-12-26-14-27-13-17;/h1-7,12-14,29H,8-9,11H2,(H,28,32)(H,30,31);1H4.
What are the key properties of N-[1-[[4-(2-cyano-6-fluoroanilino)phenyl]methylcarbamoyl]cyclopropyl]pyrimidine-5-carboxamide;methane?
N-[1-[[4-(2-cyano-6-fluoroanilino)phenyl]methylcarbamoyl]cyclopropyl]pyrimidine-5-carboxamide;methane has a molecular weight of 446.49 g/mol, XLogP of 3.45, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[[4-(2-cyano-6-fluoroanilino)phenyl]methylcarbamoyl]cyclopropyl]pyrimidine-5-carboxamide;methane is sourced from PubChem (CID 159730434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).