N-[4-[[2-(1,1-difluoroethyl)pyrimidin-4-yl]amino]-5-[6-(3-methoxy-3-methylazetidin-1-yl)pyridazin-3-yl]-2-pyridinyl]acetamide

C22H24F2N8O2 — CID 170731127

IUPACN-[4-[[2-(1,1-difluoroethyl)pyrimidin-4-yl]amino]-5-[6-(3-methoxy-3-methylazetidin-1-yl)pyridazin-3-yl]-2-pyridinyl]acetamide
SMILESCOC1(C)CN(c2ccc(-c3cnc(NC(C)=O)cc3Nc3ccnc(C(C)(F)F)n3)nn2)C1
InChIInChI=1S/C22H24F2N8O2/c1-13(33)27-18-9-16(28-17-7-8-25-20(29-17)22(3,23)24)14(10-26-18)15-5-6-19(31-30-15)32-11-21(2,12-32)34-4/h5-10H,11-12H2,1-4H3,(H2,25,26,27,28,29,33)
InChIKeyVPRTYKWLWXEWCP-UHFFFAOYSA-N
MW470.48 g/mol
LogP3.37
Rot. Bonds7

About N-[4-[[2-(1,1-difluoroethyl)pyrimidin-4-yl]amino]-5-[6-(3-methoxy-3-methylazetidin-1-yl)pyridazin-3-yl]-2-pyridinyl]acetamide

N-[4-[[2-(1,1-difluoroethyl)pyrimidin-4-yl]amino]-5-[6-(3-methoxy-3-methylazetidin-1-yl)pyridazin-3-yl]-2-pyridinyl]acetamide (PubChem CID 170731127) has the molecular formula C22H24F2N8O2 and a molecular weight of 470.48 g/mol. Its IUPAC name is N-[4-[[2-(1,1-difluoroethyl)pyrimidin-4-yl]amino]-5-[6-(3-methoxy-3-methylazetidin-1-yl)pyridazin-3-yl]-2-pyridinyl]acetamide.

Molecular Properties

Compound NameN-[4-[[2-(1,1-difluoroethyl)pyrimidin-4-yl]amino]-5-[6-(3-methoxy-3-methylazetidin-1-yl)pyridazin-3-yl]-2-pyridinyl]acetamide
PubChem CID170731127
Molecular FormulaC22H24F2N8O2
Molecular Weight470.48 g/mol
Exact Mass470.20
IUPAC NameN-[4-[[2-(1,1-difluoroethyl)pyrimidin-4-yl]amino]-5-[6-(3-methoxy-3-methylazetidin-1-yl)pyridazin-3-yl]-2-pyridinyl]acetamide
SMILESCOC1(C)CN(c2ccc(-c3cnc(NC(C)=O)cc3Nc3ccnc(C(C)(F)F)n3)nn2)C1
InChIInChI=1S/C22H24F2N8O2/c1-13(33)27-18-9-16(28-17-7-8-25-20(29-17)22(3,23)24)14(10-26-18)15-5-6-19(31-30-15)32-11-21(2,12-32)34-4/h5-10H,11-12H2,1-4H3,(H2,25,26,27,28,29,33)
InChIKeyVPRTYKWLWXEWCP-UHFFFAOYSA-N
XLogP3.37
TPSA118.05 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.48
LogP ≤ 53.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

N-[4-[[2-(1,1-difluoroethyl)pyrimidin-4-yl]amino]-5-[6-(2-oxa-6-azaspiro[3.3]heptan-6-yl)pyridazin-3-yl]-2-pyridinyl]acetamide
CID 170730382
N-[4-[[2-(1,1-difluoroethyl)pyrimidin-4-yl]amino]-5-[6-(3-methoxypyrrolidin-1-yl)pyridazin-3-yl]-2-pyridinyl]acetamide
CID 170730554
N-[4-[[2-(1,1-difluoroethyl)pyrimidin-4-yl]amino]-5-(4-methyl-2-pyridinyl)-2-pyridinyl]acetamide
CID 175991044
N-[4-[[2-(1,1-difluoroethyl)pyrimidin-4-yl]amino]-5-(5-fluoro-2-pyridinyl)-2-pyridinyl]acetamide
CID 175990690
N-[4-[[2-(1,1-difluoroethyl)pyrimidin-4-yl]amino]-5-[5-(difluoromethoxy)-2-pyridinyl]-2-pyridinyl]acetamide
CID 175990883
N-[4-[[2-(1,1-difluoroethyl)pyrimidin-4-yl]amino]-5-(5-oxo-6,7-dihydrocyclopenta[b]pyridin-2-yl)-2-pyridinyl]acetamide
CID 170730270
N-[4-[[2-(1,1-difluoroethyl)pyrimidin-4-yl]amino]-5-(2-ethyltriazol-4-yl)-2-pyridinyl]acetamide
CID 170730438
N-[4-[[2-(1,1-difluoroethyl)pyrimidin-4-yl]amino]-5-[5-(4-methylpiperazin-1-yl)-1,3,4-thiadiazol-2-yl]-2-pyridinyl]acetamide
CID 175990740
N-[4-[[2-(1,1-difluoroethyl)pyrimidin-4-yl]amino]-5-[6-(oxetan-3-yloxy)pyrazin-2-yl]-2-pyridinyl]acetamide
CID 175990787
N-[4-[[2-(2-fluoropropan-2-yl)pyrimidin-4-yl]amino]-5-(6-methoxypyrimidin-4-yl)-2-pyridinyl]acetamide
CID 170730874
N-[4-[[2-(1,1-difluoroethyl)pyrimidin-4-yl]amino]-5-[2-(2-morpholin-4-ylethyl)triazol-4-yl]-2-pyridinyl]acetamide
CID 175990844
N-[4-[[2-(1,1-difluoroethyl)pyrimidin-4-yl]amino]-5-(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[4,5-c]pyridin-2-yl)-2-pyridinyl]acetamide
CID 170730347

Frequently Asked Questions

What is the IUPAC name of N-[4-[[2-(1,1-difluoroethyl)pyrimidin-4-yl]amino]-5-[6-(3-methoxy-3-methylazetidin-1-yl)pyridazin-3-yl]-2-pyridinyl]acetamide?
The IUPAC name of N-[4-[[2-(1,1-difluoroethyl)pyrimidin-4-yl]amino]-5-[6-(3-methoxy-3-methylazetidin-1-yl)pyridazin-3-yl]-2-pyridinyl]acetamide (CID 170731127) is N-[4-[[2-(1,1-difluoroethyl)pyrimidin-4-yl]amino]-5-[6-(3-methoxy-3-methylazetidin-1-yl)pyridazin-3-yl]-2-pyridinyl]acetamide.
What is the SMILES notation for N-[4-[[2-(1,1-difluoroethyl)pyrimidin-4-yl]amino]-5-[6-(3-methoxy-3-methylazetidin-1-yl)pyridazin-3-yl]-2-pyridinyl]acetamide?
The canonical SMILES for N-[4-[[2-(1,1-difluoroethyl)pyrimidin-4-yl]amino]-5-[6-(3-methoxy-3-methylazetidin-1-yl)pyridazin-3-yl]-2-pyridinyl]acetamide is COC1(C)CN(c2ccc(-c3cnc(NC(C)=O)cc3Nc3ccnc(C(C)(F)F)n3)nn2)C1.
What is the InChIKey of N-[4-[[2-(1,1-difluoroethyl)pyrimidin-4-yl]amino]-5-[6-(3-methoxy-3-methylazetidin-1-yl)pyridazin-3-yl]-2-pyridinyl]acetamide?
The InChIKey is VPRTYKWLWXEWCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24F2N8O2/c1-13(33)27-18-9-16(28-17-7-8-25-20(29-17)22(3,23)24)14(10-26-18)15-5-6-19(31-30-15)32-11-21(2,12-32)34-4/h5-10H,11-12H2,1-4H3,(H2,25,26,27,28,29,33).
What are the key properties of N-[4-[[2-(1,1-difluoroethyl)pyrimidin-4-yl]amino]-5-[6-(3-methoxy-3-methylazetidin-1-yl)pyridazin-3-yl]-2-pyridinyl]acetamide?
N-[4-[[2-(1,1-difluoroethyl)pyrimidin-4-yl]amino]-5-[6-(3-methoxy-3-methylazetidin-1-yl)pyridazin-3-yl]-2-pyridinyl]acetamide has a molecular weight of 470.48 g/mol, XLogP of 3.37, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[2-(1,1-difluoroethyl)pyrimidin-4-yl]amino]-5-[6-(3-methoxy-3-methylazetidin-1-yl)pyridazin-3-yl]-2-pyridinyl]acetamide is sourced from PubChem (CID 170731127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).