N-[1-[3-chloro-4-(2,2-difluoroethoxy)-5-methylphenyl]ethyl]-2-(2-methylpropanoylamino)pyridine-4-carboxamide

C21H24ClF2N3O3 — CID 87427038

IUPACN-[1-[3-chloro-4-(2,2-difluoroethoxy)-5-methylphenyl]ethyl]-2-(2-methylpropanoylamino)pyridine-4-carboxamide
SMILESCc1cc(C(C)NC(=O)c2ccnc(NC(=O)C(C)C)c2)cc(Cl)c1OCC(F)F
InChIInChI=1S/C21H24ClF2N3O3/c1-11(2)20(28)27-18-9-14(5-6-25-18)21(29)26-13(4)15-7-12(3)19(16(22)8-15)30-10-17(23)24/h5-9,11,13,17H,10H2,1-4H3,(H,26,29)(H,25,27,28)
InChIKeyRKDLOQBOCFPOGY-UHFFFAOYSA-N
MW439.89 g/mol
LogP4.77
Rot. Bonds8

About N-[1-[3-chloro-4-(2,2-difluoroethoxy)-5-methylphenyl]ethyl]-2-(2-methylpropanoylamino)pyridine-4-carboxamide

N-[1-[3-chloro-4-(2,2-difluoroethoxy)-5-methylphenyl]ethyl]-2-(2-methylpropanoylamino)pyridine-4-carboxamide (PubChem CID 87427038) has the molecular formula C21H24ClF2N3O3 and a molecular weight of 439.89 g/mol. Its IUPAC name is N-[1-[3-chloro-4-(2,2-difluoroethoxy)-5-methylphenyl]ethyl]-2-(2-methylpropanoylamino)pyridine-4-carboxamide.

Molecular Properties

Compound NameN-[1-[3-chloro-4-(2,2-difluoroethoxy)-5-methylphenyl]ethyl]-2-(2-methylpropanoylamino)pyridine-4-carboxamide
PubChem CID87427038
Molecular FormulaC21H24ClF2N3O3
Molecular Weight439.89 g/mol
Exact Mass439.15
IUPAC NameN-[1-[3-chloro-4-(2,2-difluoroethoxy)-5-methylphenyl]ethyl]-2-(2-methylpropanoylamino)pyridine-4-carboxamide
SMILESCc1cc(C(C)NC(=O)c2ccnc(NC(=O)C(C)C)c2)cc(Cl)c1OCC(F)F
InChIInChI=1S/C21H24ClF2N3O3/c1-11(2)20(28)27-18-9-14(5-6-25-18)21(29)26-13(4)15-7-12(3)19(16(22)8-15)30-10-17(23)24/h5-9,11,13,17H,10H2,1-4H3,(H,26,29)(H,25,27,28)
InChIKeyRKDLOQBOCFPOGY-UHFFFAOYSA-N
XLogP4.77
TPSA80.32 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.89
LogP ≤ 54.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[1-[5-chloro-6-(2,2-difluoroethoxy)-3-pyridinyl]ethyl]-2-(2-methylpropanoylamino)pyridine-4-carboxamide
CID 87426753
N-[1-[3-chloro-4-(2,2-difluoroethoxy)-5-methylphenyl]ethyl]pyridine-4-carboxamide
CID 172812105
2-(2-methylpropanoylamino)-N-[1-[6-(3,3,3-trifluoropropoxy)-3-pyridinyl]ethyl]pyridine-4-carboxamide
CID 56967013
N-[4-(2,2-difluoroethoxy)-3-pyridinyl]-2-(2-methylpropanoylamino)pyridine-4-carboxamide
CID 118065152
2-(2-methylpropanoylamino)-N-[1-[6-(2,2,3,3,3-pentafluoropropoxy)-3-pyridinyl]ethyl]pyridine-4-carboxamide
CID 87427280
N-[1-[3-(1,1-difluoroethoxy)phenyl]ethyl]-2-(2-methylpropanoylamino)pyridine-4-carboxamide
CID 162566129
N-[1-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]propan-2-yl]-2-(2-methylpropanoylamino)pyridine-4-carboxamide
CID 153311479
N-[1-[6-[2-(1,1-difluoroethyl)-2,3-dimethylbut-3-enoxy]-3-pyridinyl]ethyl]-2-(2-methylpropanoylamino)pyridine-4-carboxamide
CID 162566237
2-(2-methylpropanoylamino)-N-[1-[6-[2-(2,2,2-trifluoroethoxy)ethoxy]-3-pyridinyl]ethyl]pyridine-4-carboxamide
CID 67510831
N-[1-[6-(2,2-difluoroethoxy)-5-ethyl-3-pyridinyl]ethyl]-2-methyl-6-(2-methylpropanoylamino)pyridine-4-carboxamide
CID 87426798
N-[1-[4-(2,2-difluoroethoxy)-3-methoxyphenyl]ethyl]-2-(3-methyl-2-oxobutyl)pyridine-4-carboxamide
CID 158862162
2-(aminomethyl)-N-[1-(3,4-dichlorophenyl)ethyl]pyridine-4-carboxamide
CID 114326268

Frequently Asked Questions

What is the IUPAC name of N-[1-[3-chloro-4-(2,2-difluoroethoxy)-5-methylphenyl]ethyl]-2-(2-methylpropanoylamino)pyridine-4-carboxamide?
The IUPAC name of N-[1-[3-chloro-4-(2,2-difluoroethoxy)-5-methylphenyl]ethyl]-2-(2-methylpropanoylamino)pyridine-4-carboxamide (CID 87427038) is N-[1-[3-chloro-4-(2,2-difluoroethoxy)-5-methylphenyl]ethyl]-2-(2-methylpropanoylamino)pyridine-4-carboxamide.
What is the SMILES notation for N-[1-[3-chloro-4-(2,2-difluoroethoxy)-5-methylphenyl]ethyl]-2-(2-methylpropanoylamino)pyridine-4-carboxamide?
The canonical SMILES for N-[1-[3-chloro-4-(2,2-difluoroethoxy)-5-methylphenyl]ethyl]-2-(2-methylpropanoylamino)pyridine-4-carboxamide is Cc1cc(C(C)NC(=O)c2ccnc(NC(=O)C(C)C)c2)cc(Cl)c1OCC(F)F.
What is the InChIKey of N-[1-[3-chloro-4-(2,2-difluoroethoxy)-5-methylphenyl]ethyl]-2-(2-methylpropanoylamino)pyridine-4-carboxamide?
The InChIKey is RKDLOQBOCFPOGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24ClF2N3O3/c1-11(2)20(28)27-18-9-14(5-6-25-18)21(29)26-13(4)15-7-12(3)19(16(22)8-15)30-10-17(23)24/h5-9,11,13,17H,10H2,1-4H3,(H,26,29)(H,25,27,28).
What are the key properties of N-[1-[3-chloro-4-(2,2-difluoroethoxy)-5-methylphenyl]ethyl]-2-(2-methylpropanoylamino)pyridine-4-carboxamide?
N-[1-[3-chloro-4-(2,2-difluoroethoxy)-5-methylphenyl]ethyl]-2-(2-methylpropanoylamino)pyridine-4-carboxamide has a molecular weight of 439.89 g/mol, XLogP of 4.77, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[3-chloro-4-(2,2-difluoroethoxy)-5-methylphenyl]ethyl]-2-(2-methylpropanoylamino)pyridine-4-carboxamide is sourced from PubChem (CID 87427038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).