N-[4-[[2-(1,1-difluoroethyl)-6-methylpyrimidin-4-yl]amino]-5-[2-(methoxymethyl)triazol-4-yl]-2-pyridinyl]acetamide

C18H20F2N8O2 — CID 170730784

IUPACN-[4-[[2-(1,1-difluoroethyl)-6-methylpyrimidin-4-yl]amino]-5-[2-(methoxymethyl)triazol-4-yl]-2-pyridinyl]acetamide
SMILESCOCn1ncc(-c2cnc(NC(C)=O)cc2Nc2cc(C)nc(C(C)(F)F)n2)n1
InChIInChI=1S/C18H20F2N8O2/c1-10-5-16(26-17(23-10)18(3,19)20)25-13-6-15(24-11(2)29)21-7-12(13)14-8-22-28(27-14)9-30-4/h5-8H,9H2,1-4H3,(H2,21,23,24,25,26,29)
InChIKeyYTDUDCPQFNAHDY-UHFFFAOYSA-N
MW418.41 g/mol
LogP2.86
Rot. Bonds7

About N-[4-[[2-(1,1-difluoroethyl)-6-methylpyrimidin-4-yl]amino]-5-[2-(methoxymethyl)triazol-4-yl]-2-pyridinyl]acetamide

N-[4-[[2-(1,1-difluoroethyl)-6-methylpyrimidin-4-yl]amino]-5-[2-(methoxymethyl)triazol-4-yl]-2-pyridinyl]acetamide (PubChem CID 170730784) has the molecular formula C18H20F2N8O2 and a molecular weight of 418.41 g/mol. Its IUPAC name is N-[4-[[2-(1,1-difluoroethyl)-6-methylpyrimidin-4-yl]amino]-5-[2-(methoxymethyl)triazol-4-yl]-2-pyridinyl]acetamide.

Molecular Properties

Compound NameN-[4-[[2-(1,1-difluoroethyl)-6-methylpyrimidin-4-yl]amino]-5-[2-(methoxymethyl)triazol-4-yl]-2-pyridinyl]acetamide
PubChem CID170730784
Molecular FormulaC18H20F2N8O2
Molecular Weight418.41 g/mol
Exact Mass418.17
IUPAC NameN-[4-[[2-(1,1-difluoroethyl)-6-methylpyrimidin-4-yl]amino]-5-[2-(methoxymethyl)triazol-4-yl]-2-pyridinyl]acetamide
SMILESCOCn1ncc(-c2cnc(NC(C)=O)cc2Nc2cc(C)nc(C(C)(F)F)n2)n1
InChIInChI=1S/C18H20F2N8O2/c1-10-5-16(26-17(23-10)18(3,19)20)25-13-6-15(24-11(2)29)21-7-12(13)14-8-22-28(27-14)9-30-4/h5-8H,9H2,1-4H3,(H2,21,23,24,25,26,29)
InChIKeyYTDUDCPQFNAHDY-UHFFFAOYSA-N
XLogP2.86
TPSA119.74 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.41
LogP ≤ 52.86
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)-6-methylpyrimidin-4-yl]amino]-5-[2-(methoxymethyl)triazol-4-yl]-2-pyridinyl]acetamide?
The IUPAC name of N-[4-[[2-(1,1-difluoroethyl)-6-methylpyrimidin-4-yl]amino]-5-[2-(methoxymethyl)triazol-4-yl]-2-pyridinyl]acetamide (CID 170730784) is N-[4-[[2-(1,1-difluoroethyl)-6-methylpyrimidin-4-yl]amino]-5-[2-(methoxymethyl)triazol-4-yl]-2-pyridinyl]acetamide.
What is the SMILES notation for N-[4-[[2-(1,1-difluoroethyl)-6-methylpyrimidin-4-yl]amino]-5-[2-(methoxymethyl)triazol-4-yl]-2-pyridinyl]acetamide?
The canonical SMILES for N-[4-[[2-(1,1-difluoroethyl)-6-methylpyrimidin-4-yl]amino]-5-[2-(methoxymethyl)triazol-4-yl]-2-pyridinyl]acetamide is COCn1ncc(-c2cnc(NC(C)=O)cc2Nc2cc(C)nc(C(C)(F)F)n2)n1.
What is the InChIKey of N-[4-[[2-(1,1-difluoroethyl)-6-methylpyrimidin-4-yl]amino]-5-[2-(methoxymethyl)triazol-4-yl]-2-pyridinyl]acetamide?
The InChIKey is YTDUDCPQFNAHDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20F2N8O2/c1-10-5-16(26-17(23-10)18(3,19)20)25-13-6-15(24-11(2)29)21-7-12(13)14-8-22-28(27-14)9-30-4/h5-8H,9H2,1-4H3,(H2,21,23,24,25,26,29).
What are the key properties of N-[4-[[2-(1,1-difluoroethyl)-6-methylpyrimidin-4-yl]amino]-5-[2-(methoxymethyl)triazol-4-yl]-2-pyridinyl]acetamide?
N-[4-[[2-(1,1-difluoroethyl)-6-methylpyrimidin-4-yl]amino]-5-[2-(methoxymethyl)triazol-4-yl]-2-pyridinyl]acetamide has a molecular weight of 418.41 g/mol, XLogP of 2.86, 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)-6-methylpyrimidin-4-yl]amino]-5-[2-(methoxymethyl)triazol-4-yl]-2-pyridinyl]acetamide is sourced from PubChem (CID 170730784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).