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

C21H23ClF2N4O3 — CID 162566349

IUPAC5-chloro-N-[1-[6-(2,2-difluoro-3-methylbut-3-enoxy)-3-pyridinyl]ethyl]-2-(propanoylamino)pyridine-4-carboxamide
SMILESC=C(C)C(F)(F)COc1ccc(C(C)NC(=O)c2cc(NC(=O)CC)ncc2Cl)cn1
InChIInChI=1S/C21H23ClF2N4O3/c1-5-18(29)28-17-8-15(16(22)10-25-17)20(30)27-13(4)14-6-7-19(26-9-14)31-11-21(23,24)12(2)3/h6-10,13H,2,5,11H2,1,3-4H3,(H,27,30)(H,25,28,29)
InChIKeyYUWZKHZCKPWLAY-UHFFFAOYSA-N
MW452.89 g/mol
LogP4.56
Rot. Bonds9

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

5-chloro-N-[1-[6-(2,2-difluoro-3-methylbut-3-enoxy)-3-pyridinyl]ethyl]-2-(propanoylamino)pyridine-4-carboxamide (PubChem CID 162566349) has the molecular formula C21H23ClF2N4O3 and a molecular weight of 452.89 g/mol. Its IUPAC name is 5-chloro-N-[1-[6-(2,2-difluoro-3-methylbut-3-enoxy)-3-pyridinyl]ethyl]-2-(propanoylamino)pyridine-4-carboxamide.

Molecular Properties

Compound Name5-chloro-N-[1-[6-(2,2-difluoro-3-methylbut-3-enoxy)-3-pyridinyl]ethyl]-2-(propanoylamino)pyridine-4-carboxamide
PubChem CID162566349
Molecular FormulaC21H23ClF2N4O3
Molecular Weight452.89 g/mol
Exact Mass452.14
IUPAC Name5-chloro-N-[1-[6-(2,2-difluoro-3-methylbut-3-enoxy)-3-pyridinyl]ethyl]-2-(propanoylamino)pyridine-4-carboxamide
SMILESC=C(C)C(F)(F)COc1ccc(C(C)NC(=O)c2cc(NC(=O)CC)ncc2Cl)cn1
InChIInChI=1S/C21H23ClF2N4O3/c1-5-18(29)28-17-8-15(16(22)10-25-17)20(30)27-13(4)14-6-7-19(26-9-14)31-11-21(23,24)12(2)3/h6-10,13H,2,5,11H2,1,3-4H3,(H,27,30)(H,25,28,29)
InChIKeyYUWZKHZCKPWLAY-UHFFFAOYSA-N
XLogP4.56
TPSA93.21 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.89
LogP ≤ 54.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-methyl-6-(propanoylamino)-N-[1-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]ethyl]pyridine-4-carboxamide
CID 67508904
N-[1-[6-(2,2-difluoropropoxy)-3-pyridinyl]ethyl]-2-methyl-6-(propanoylamino)pyridine-4-carboxamide
CID 67509480
N-[1-[6-[2-(1,1-difluoroethyl)-2,3-dimethylbut-3-enoxy]-3-pyridinyl]ethyl]-2-(2-methylpropanoylamino)pyridine-4-carboxamide
CID 162566237
3-amino-6-methyl-2-(2-methylprop-2-enoyl)-N-[1-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]ethyl]pyridine-4-carboxamide
CID 174687512
2-acetamido-6-methyl-N-[1-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]ethyl]pyridine-4-carboxamide
CID 67511304
N-[1-[6-(2,2-difluoro-3-methylbut-3-enoxy)-5-methoxy-3-pyridinyl]ethyl]-6-methyl-2-(propanoylamino)pyrimidine-4-carboxamide
CID 162566020
2-(cyclopropanecarbonylamino)-N-[1-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]ethyl]pyridine-4-carboxamide
CID 67511192
3-fluoro-N-[1-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]ethyl]pyridine-4-carboxamide
CID 174699847
2-(2-methylpropanoylamino)-N-[1-[6-(2,2,3,3,3-pentafluoropropoxy)-3-pyridinyl]ethyl]pyridine-4-carboxamide
CID 87427280
2-acetamido-6-methyl-N-[1-[6-(2,2,3,3,3-pentafluoropropoxy)-3-pyridinyl]ethyl]pyridine-4-carboxamide
CID 87427220
2,5-dichloro-N-[1-(4-fluorophenyl)ethyl]pyridine-4-carboxamide
CID 114918156
2-phenoxy-N-[1-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]ethyl]benzamide
CID 118497754

Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-[1-[6-(2,2-difluoro-3-methylbut-3-enoxy)-3-pyridinyl]ethyl]-2-(propanoylamino)pyridine-4-carboxamide?
The IUPAC name of 5-chloro-N-[1-[6-(2,2-difluoro-3-methylbut-3-enoxy)-3-pyridinyl]ethyl]-2-(propanoylamino)pyridine-4-carboxamide (CID 162566349) is 5-chloro-N-[1-[6-(2,2-difluoro-3-methylbut-3-enoxy)-3-pyridinyl]ethyl]-2-(propanoylamino)pyridine-4-carboxamide.
What is the SMILES notation for 5-chloro-N-[1-[6-(2,2-difluoro-3-methylbut-3-enoxy)-3-pyridinyl]ethyl]-2-(propanoylamino)pyridine-4-carboxamide?
The canonical SMILES for 5-chloro-N-[1-[6-(2,2-difluoro-3-methylbut-3-enoxy)-3-pyridinyl]ethyl]-2-(propanoylamino)pyridine-4-carboxamide is C=C(C)C(F)(F)COc1ccc(C(C)NC(=O)c2cc(NC(=O)CC)ncc2Cl)cn1.
What is the InChIKey of 5-chloro-N-[1-[6-(2,2-difluoro-3-methylbut-3-enoxy)-3-pyridinyl]ethyl]-2-(propanoylamino)pyridine-4-carboxamide?
The InChIKey is YUWZKHZCKPWLAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23ClF2N4O3/c1-5-18(29)28-17-8-15(16(22)10-25-17)20(30)27-13(4)14-6-7-19(26-9-14)31-11-21(23,24)12(2)3/h6-10,13H,2,5,11H2,1,3-4H3,(H,27,30)(H,25,28,29).
What are the key properties of 5-chloro-N-[1-[6-(2,2-difluoro-3-methylbut-3-enoxy)-3-pyridinyl]ethyl]-2-(propanoylamino)pyridine-4-carboxamide?
5-chloro-N-[1-[6-(2,2-difluoro-3-methylbut-3-enoxy)-3-pyridinyl]ethyl]-2-(propanoylamino)pyridine-4-carboxamide has a molecular weight of 452.89 g/mol, XLogP of 4.56, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-[1-[6-(2,2-difluoro-3-methylbut-3-enoxy)-3-pyridinyl]ethyl]-2-(propanoylamino)pyridine-4-carboxamide is sourced from PubChem (CID 162566349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).