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

C22H24F2N8O2 — CID 170730554

IUPACN-[4-[[2-(1,1-difluoroethyl)pyrimidin-4-yl]amino]-5-[6-(3-methoxypyrrolidin-1-yl)pyridazin-3-yl]-2-pyridinyl]acetamide
SMILESCOC1CCN(c2ccc(-c3cnc(NC(C)=O)cc3Nc3ccnc(C(C)(F)F)n3)nn2)C1
InChIInChI=1S/C22H24F2N8O2/c1-13(33)27-19-10-17(28-18-6-8-25-21(29-18)22(2,23)24)15(11-26-19)16-4-5-20(31-30-16)32-9-7-14(12-32)34-3/h4-6,8,10-11,14H,7,9,12H2,1-3H3,(H2,25,26,27,28,29,33)
InChIKeyFLHGTASLDKSEDE-UHFFFAOYSA-N
MW470.48 g/mol
LogP3.37
Rot. Bonds7

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

N-[4-[[2-(1,1-difluoroethyl)pyrimidin-4-yl]amino]-5-[6-(3-methoxypyrrolidin-1-yl)pyridazin-3-yl]-2-pyridinyl]acetamide (PubChem CID 170730554) 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-methoxypyrrolidin-1-yl)pyridazin-3-yl]-2-pyridinyl]acetamide.

Molecular Properties

Compound NameN-[4-[[2-(1,1-difluoroethyl)pyrimidin-4-yl]amino]-5-[6-(3-methoxypyrrolidin-1-yl)pyridazin-3-yl]-2-pyridinyl]acetamide
PubChem CID170730554
Molecular FormulaC22H24F2N8O2
Molecular Weight470.48 g/mol
Exact Mass470.20
IUPAC NameN-[4-[[2-(1,1-difluoroethyl)pyrimidin-4-yl]amino]-5-[6-(3-methoxypyrrolidin-1-yl)pyridazin-3-yl]-2-pyridinyl]acetamide
SMILESCOC1CCN(c2ccc(-c3cnc(NC(C)=O)cc3Nc3ccnc(C(C)(F)F)n3)nn2)C1
InChIInChI=1S/C22H24F2N8O2/c1-13(33)27-19-10-17(28-18-6-8-25-21(29-18)22(2,23)24)15(11-26-19)16-4-5-20(31-30-16)32-9-7-14(12-32)34-3/h4-6,8,10-11,14H,7,9,12H2,1-3H3,(H2,25,26,27,28,29,33)
InChIKeyFLHGTASLDKSEDE-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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Frequently Asked Questions

What is the IUPAC name of N-[4-[[2-(1,1-difluoroethyl)pyrimidin-4-yl]amino]-5-[6-(3-methoxypyrrolidin-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-methoxypyrrolidin-1-yl)pyridazin-3-yl]-2-pyridinyl]acetamide (CID 170730554) is N-[4-[[2-(1,1-difluoroethyl)pyrimidin-4-yl]amino]-5-[6-(3-methoxypyrrolidin-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-methoxypyrrolidin-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-methoxypyrrolidin-1-yl)pyridazin-3-yl]-2-pyridinyl]acetamide is COC1CCN(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-methoxypyrrolidin-1-yl)pyridazin-3-yl]-2-pyridinyl]acetamide?
The InChIKey is FLHGTASLDKSEDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24F2N8O2/c1-13(33)27-19-10-17(28-18-6-8-25-21(29-18)22(2,23)24)15(11-26-19)16-4-5-20(31-30-16)32-9-7-14(12-32)34-3/h4-6,8,10-11,14H,7,9,12H2,1-3H3,(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-methoxypyrrolidin-1-yl)pyridazin-3-yl]-2-pyridinyl]acetamide?
N-[4-[[2-(1,1-difluoroethyl)pyrimidin-4-yl]amino]-5-[6-(3-methoxypyrrolidin-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-methoxypyrrolidin-1-yl)pyridazin-3-yl]-2-pyridinyl]acetamide is sourced from PubChem (CID 170730554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).