N-[1-[6-(2,2-difluoro-3-methylbut-3-enoxy)-5-methoxy-3-pyridinyl]ethyl]-6-methyl-2-(propanoylamino)pyrimidine-4-carboxamide

C22H27F2N5O4 — CID 162566020

IUPACN-[1-[6-(2,2-difluoro-3-methylbut-3-enoxy)-5-methoxy-3-pyridinyl]ethyl]-6-methyl-2-(propanoylamino)pyrimidine-4-carboxamide
SMILESC=C(C)C(F)(F)COc1ncc(C(C)NC(=O)c2cc(C)nc(NC(=O)CC)n2)cc1OC
InChIInChI=1S/C22H27F2N5O4/c1-7-18(30)29-21-26-13(4)8-16(28-21)19(31)27-14(5)15-9-17(32-6)20(25-10-15)33-11-22(23,24)12(2)3/h8-10,14H,2,7,11H2,1,3-6H3,(H,27,31)(H,26,28,29,30)
InChIKeyWQTRGNWYHXYWPD-UHFFFAOYSA-N
MW463.49 g/mol
LogP3.62
Rot. Bonds10

About N-[1-[6-(2,2-difluoro-3-methylbut-3-enoxy)-5-methoxy-3-pyridinyl]ethyl]-6-methyl-2-(propanoylamino)pyrimidine-4-carboxamide

N-[1-[6-(2,2-difluoro-3-methylbut-3-enoxy)-5-methoxy-3-pyridinyl]ethyl]-6-methyl-2-(propanoylamino)pyrimidine-4-carboxamide (PubChem CID 162566020) has the molecular formula C22H27F2N5O4 and a molecular weight of 463.49 g/mol. Its IUPAC name is N-[1-[6-(2,2-difluoro-3-methylbut-3-enoxy)-5-methoxy-3-pyridinyl]ethyl]-6-methyl-2-(propanoylamino)pyrimidine-4-carboxamide.

Molecular Properties

Compound NameN-[1-[6-(2,2-difluoro-3-methylbut-3-enoxy)-5-methoxy-3-pyridinyl]ethyl]-6-methyl-2-(propanoylamino)pyrimidine-4-carboxamide
PubChem CID162566020
Molecular FormulaC22H27F2N5O4
Molecular Weight463.49 g/mol
Exact Mass463.20
IUPAC NameN-[1-[6-(2,2-difluoro-3-methylbut-3-enoxy)-5-methoxy-3-pyridinyl]ethyl]-6-methyl-2-(propanoylamino)pyrimidine-4-carboxamide
SMILESC=C(C)C(F)(F)COc1ncc(C(C)NC(=O)c2cc(C)nc(NC(=O)CC)n2)cc1OC
InChIInChI=1S/C22H27F2N5O4/c1-7-18(30)29-21-26-13(4)8-16(28-21)19(31)27-14(5)15-9-17(32-6)20(25-10-15)33-11-22(23,24)12(2)3/h8-10,14H,2,7,11H2,1,3-6H3,(H,27,31)(H,26,28,29,30)
InChIKeyWQTRGNWYHXYWPD-UHFFFAOYSA-N
XLogP3.62
TPSA115.33 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.49
LogP ≤ 53.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-acetamido-N-[[6-(2,2-difluoro-3-methylbut-3-enoxy)-5-methoxy-3-pyridinyl]methyl]-6-methylpyrimidine-4-carboxamide
CID 162566142
N-[1-[6-(2,2-difluoropropoxy)-5-fluoro-3-pyridinyl]ethyl]-2-methyl-6-(propanoylamino)pyridine-4-carboxamide
CID 162565983
N-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]ethyl]-6-methyl-2-(propanoylamino)pyrimidine-4-carboxamide
CID 142503835
2-methyl-N-[1-[5-methyl-6-(2,2,2-trifluoroethoxy)-3-pyridinyl]ethyl]-6-(propanoylamino)pyridine-4-carboxamide
CID 67508940
2-acetamido-N-[1-[5-methoxy-6-(2,2,2-trifluoroethoxy)-3-pyridinyl]ethyl]pyridine-4-carboxamide
CID 67509804
2-acetamido-N-[[6-(2,2-difluoro-3-methylbut-3-enoxy)-3-pyridinyl]methyl]-6-methylpyrimidine-4-carboxamide
CID 162566306
5-chloro-N-[1-[6-(2,2-difluoro-3-methylbut-3-enoxy)-3-pyridinyl]ethyl]-2-(propanoylamino)pyridine-4-carboxamide
CID 162566349
N-[1-[6-(2,2-difluoroethoxy)-5-methoxy-3-pyridinyl]ethyl]-2-methyl-6-(3-methyl-2-oxobutyl)pyridine-4-carboxamide
CID 159797383
N-[[5-methoxy-6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]-6-methyl-2-(3-methyl-2-oxobutyl)pyrimidine-4-carboxamide
CID 158079738
N-[1-[6-(2,2-difluoropropoxy)-3-pyridinyl]ethyl]-2-methyl-6-(propanoylamino)pyridine-4-carboxamide
CID 67509480
N-[1-[5-fluoro-6-(2,2,2-trifluoroethoxy)-3-pyridinyl]ethyl]-2-methyl-6-(2-oxopropyl)pyridine-4-carboxamide
CID 161085351
N-[1-[5-chloro-6-(2,2,2-trifluoroethoxy)-3-pyridinyl]ethyl]-2-(cyclopropanecarbonylamino)-6-methylpyridine-4-carboxamide
CID 67510855

Frequently Asked Questions

What is the IUPAC name of N-[1-[6-(2,2-difluoro-3-methylbut-3-enoxy)-5-methoxy-3-pyridinyl]ethyl]-6-methyl-2-(propanoylamino)pyrimidine-4-carboxamide?
The IUPAC name of N-[1-[6-(2,2-difluoro-3-methylbut-3-enoxy)-5-methoxy-3-pyridinyl]ethyl]-6-methyl-2-(propanoylamino)pyrimidine-4-carboxamide (CID 162566020) is N-[1-[6-(2,2-difluoro-3-methylbut-3-enoxy)-5-methoxy-3-pyridinyl]ethyl]-6-methyl-2-(propanoylamino)pyrimidine-4-carboxamide.
What is the SMILES notation for N-[1-[6-(2,2-difluoro-3-methylbut-3-enoxy)-5-methoxy-3-pyridinyl]ethyl]-6-methyl-2-(propanoylamino)pyrimidine-4-carboxamide?
The canonical SMILES for N-[1-[6-(2,2-difluoro-3-methylbut-3-enoxy)-5-methoxy-3-pyridinyl]ethyl]-6-methyl-2-(propanoylamino)pyrimidine-4-carboxamide is C=C(C)C(F)(F)COc1ncc(C(C)NC(=O)c2cc(C)nc(NC(=O)CC)n2)cc1OC.
What is the InChIKey of N-[1-[6-(2,2-difluoro-3-methylbut-3-enoxy)-5-methoxy-3-pyridinyl]ethyl]-6-methyl-2-(propanoylamino)pyrimidine-4-carboxamide?
The InChIKey is WQTRGNWYHXYWPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27F2N5O4/c1-7-18(30)29-21-26-13(4)8-16(28-21)19(31)27-14(5)15-9-17(32-6)20(25-10-15)33-11-22(23,24)12(2)3/h8-10,14H,2,7,11H2,1,3-6H3,(H,27,31)(H,26,28,29,30).
What are the key properties of N-[1-[6-(2,2-difluoro-3-methylbut-3-enoxy)-5-methoxy-3-pyridinyl]ethyl]-6-methyl-2-(propanoylamino)pyrimidine-4-carboxamide?
N-[1-[6-(2,2-difluoro-3-methylbut-3-enoxy)-5-methoxy-3-pyridinyl]ethyl]-6-methyl-2-(propanoylamino)pyrimidine-4-carboxamide has a molecular weight of 463.49 g/mol, XLogP of 3.62, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[6-(2,2-difluoro-3-methylbut-3-enoxy)-5-methoxy-3-pyridinyl]ethyl]-6-methyl-2-(propanoylamino)pyrimidine-4-carboxamide is sourced from PubChem (CID 162566020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).