N-[[4-(2,2-difluorobutoxy)-3-methoxyphenyl]methyl]-2-(2-methylpropanoylamino)pyridine-4-carboxamide

C22H27F2N3O4 — CID 162566329

IUPACN-[[4-(2,2-difluorobutoxy)-3-methoxyphenyl]methyl]-2-(2-methylpropanoylamino)pyridine-4-carboxamide
SMILESCCC(F)(F)COc1ccc(CNC(=O)c2ccnc(NC(=O)C(C)C)c2)cc1OC
InChIInChI=1S/C22H27F2N3O4/c1-5-22(23,24)13-31-17-7-6-15(10-18(17)30-4)12-26-21(29)16-8-9-25-19(11-16)27-20(28)14(2)3/h6-11,14H,5,12-13H2,1-4H3,(H,26,29)(H,25,27,28)
InChIKeyRQMMOKNLKNONCZ-UHFFFAOYSA-N
MW435.47 g/mol
LogP4.04
Rot. Bonds10

About N-[[4-(2,2-difluorobutoxy)-3-methoxyphenyl]methyl]-2-(2-methylpropanoylamino)pyridine-4-carboxamide

N-[[4-(2,2-difluorobutoxy)-3-methoxyphenyl]methyl]-2-(2-methylpropanoylamino)pyridine-4-carboxamide (PubChem CID 162566329) has the molecular formula C22H27F2N3O4 and a molecular weight of 435.47 g/mol. Its IUPAC name is N-[[4-(2,2-difluorobutoxy)-3-methoxyphenyl]methyl]-2-(2-methylpropanoylamino)pyridine-4-carboxamide.

Molecular Properties

Compound NameN-[[4-(2,2-difluorobutoxy)-3-methoxyphenyl]methyl]-2-(2-methylpropanoylamino)pyridine-4-carboxamide
PubChem CID162566329
Molecular FormulaC22H27F2N3O4
Molecular Weight435.47 g/mol
Exact Mass435.20
IUPAC NameN-[[4-(2,2-difluorobutoxy)-3-methoxyphenyl]methyl]-2-(2-methylpropanoylamino)pyridine-4-carboxamide
SMILESCCC(F)(F)COc1ccc(CNC(=O)c2ccnc(NC(=O)C(C)C)c2)cc1OC
InChIInChI=1S/C22H27F2N3O4/c1-5-22(23,24)13-31-17-7-6-15(10-18(17)30-4)12-26-21(29)16-8-9-25-19(11-16)27-20(28)14(2)3/h6-11,14H,5,12-13H2,1-4H3,(H,26,29)(H,25,27,28)
InChIKeyRQMMOKNLKNONCZ-UHFFFAOYSA-N
XLogP4.04
TPSA89.55 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.47
LogP ≤ 54.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-acetamido-N-[[4-(2,2-difluoropropoxy)-3-methoxyphenyl]methyl]pyridine-4-carboxamide
CID 162566379
N-[2-[2-methoxy-4-(trifluoromethyl)phenoxy]ethyl]-2-(2-methylpropanoylamino)pyridine-4-carboxamide
CID 137368007
N-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]-2-(2-methylpropanoylamino)pyridine-4-carboxamide
CID 67510384
N-[[5-ethyl-6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]-2-(2-methylpropanoylamino)pyridine-4-carboxamide
CID 67510188
N-[(3,4-dimethoxyphenyl)methyl]-2-(2-methylpropylamino)pyridine-4-carboxamide
CID 109165743
N-[(3,4-dimethoxyphenyl)methyl]-2-[(4-fluorophenyl)methylamino]pyridine-4-carboxamide
CID 109170648
2-(2-methylpropanoylamino)-N-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]pyridine-4-carboxamide
CID 162566186
2-(2-methylpropanoylamino)-N-[[6-(3,3,3-trifluoropropyl)-3-pyridinyl]methyl]pyridine-4-carboxamide
CID 67508766
2-anilino-N-[(3,4-dimethoxyphenyl)methyl]pyridine-4-carboxamide
CID 109173887
2-methyl-6-(2-methylpropanoylamino)-N-[[3-methyl-4-(2,2,2-trifluoroethoxy)phenyl]methyl]pyridine-4-carboxamide
CID 67511532
2-(2-methylpropanoylamino)-N-[[5-methyl-6-(2,2,3,3-tetrafluoropropoxy)-3-pyridinyl]methyl]pyridine-4-carboxamide
CID 87426299
2-acetamido-N-[[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]methyl]-6-methylpyridine-4-carboxamide
CID 67511302

Frequently Asked Questions

What is the IUPAC name of N-[[4-(2,2-difluorobutoxy)-3-methoxyphenyl]methyl]-2-(2-methylpropanoylamino)pyridine-4-carboxamide?
The IUPAC name of N-[[4-(2,2-difluorobutoxy)-3-methoxyphenyl]methyl]-2-(2-methylpropanoylamino)pyridine-4-carboxamide (CID 162566329) is N-[[4-(2,2-difluorobutoxy)-3-methoxyphenyl]methyl]-2-(2-methylpropanoylamino)pyridine-4-carboxamide.
What is the SMILES notation for N-[[4-(2,2-difluorobutoxy)-3-methoxyphenyl]methyl]-2-(2-methylpropanoylamino)pyridine-4-carboxamide?
The canonical SMILES for N-[[4-(2,2-difluorobutoxy)-3-methoxyphenyl]methyl]-2-(2-methylpropanoylamino)pyridine-4-carboxamide is CCC(F)(F)COc1ccc(CNC(=O)c2ccnc(NC(=O)C(C)C)c2)cc1OC.
What is the InChIKey of N-[[4-(2,2-difluorobutoxy)-3-methoxyphenyl]methyl]-2-(2-methylpropanoylamino)pyridine-4-carboxamide?
The InChIKey is RQMMOKNLKNONCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27F2N3O4/c1-5-22(23,24)13-31-17-7-6-15(10-18(17)30-4)12-26-21(29)16-8-9-25-19(11-16)27-20(28)14(2)3/h6-11,14H,5,12-13H2,1-4H3,(H,26,29)(H,25,27,28).
What are the key properties of N-[[4-(2,2-difluorobutoxy)-3-methoxyphenyl]methyl]-2-(2-methylpropanoylamino)pyridine-4-carboxamide?
N-[[4-(2,2-difluorobutoxy)-3-methoxyphenyl]methyl]-2-(2-methylpropanoylamino)pyridine-4-carboxamide has a molecular weight of 435.47 g/mol, XLogP of 4.04, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(2,2-difluorobutoxy)-3-methoxyphenyl]methyl]-2-(2-methylpropanoylamino)pyridine-4-carboxamide is sourced from PubChem (CID 162566329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).