N-[4-[[2-(1,1-difluoroethyl)-6-methoxypyrimidin-4-yl]amino]-5-(5-fluoropyrimidin-2-yl)-2-pyridinyl]acetamide

C18H16F3N7O2 — CID 170730903

IUPACN-[4-[[2-(1,1-difluoroethyl)-6-methoxypyrimidin-4-yl]amino]-5-(5-fluoropyrimidin-2-yl)-2-pyridinyl]acetamide
SMILESCOc1cc(Nc2cc(NC(C)=O)ncc2-c2ncc(F)cn2)nc(C(C)(F)F)n1
InChIInChI=1S/C18H16F3N7O2/c1-9(29)25-13-4-12(11(8-22-13)16-23-6-10(19)7-24-16)26-14-5-15(30-3)28-17(27-14)18(2,20)21/h4-8H,1-3H3,(H2,22,25,26,27,28,29)
InChIKeyQHKKWTXLKCLQQU-UHFFFAOYSA-N
MW419.37 g/mol
LogP3.29
Rot. Bonds6

About N-[4-[[2-(1,1-difluoroethyl)-6-methoxypyrimidin-4-yl]amino]-5-(5-fluoropyrimidin-2-yl)-2-pyridinyl]acetamide

N-[4-[[2-(1,1-difluoroethyl)-6-methoxypyrimidin-4-yl]amino]-5-(5-fluoropyrimidin-2-yl)-2-pyridinyl]acetamide (PubChem CID 170730903) has the molecular formula C18H16F3N7O2 and a molecular weight of 419.37 g/mol. Its IUPAC name is N-[4-[[2-(1,1-difluoroethyl)-6-methoxypyrimidin-4-yl]amino]-5-(5-fluoropyrimidin-2-yl)-2-pyridinyl]acetamide.

Molecular Properties

Compound NameN-[4-[[2-(1,1-difluoroethyl)-6-methoxypyrimidin-4-yl]amino]-5-(5-fluoropyrimidin-2-yl)-2-pyridinyl]acetamide
PubChem CID170730903
Molecular FormulaC18H16F3N7O2
Molecular Weight419.37 g/mol
Exact Mass419.13
IUPAC NameN-[4-[[2-(1,1-difluoroethyl)-6-methoxypyrimidin-4-yl]amino]-5-(5-fluoropyrimidin-2-yl)-2-pyridinyl]acetamide
SMILESCOc1cc(Nc2cc(NC(C)=O)ncc2-c2ncc(F)cn2)nc(C(C)(F)F)n1
InChIInChI=1S/C18H16F3N7O2/c1-9(29)25-13-4-12(11(8-22-13)16-23-6-10(19)7-24-16)26-14-5-15(30-3)28-17(27-14)18(2,20)21/h4-8H,1-3H3,(H2,22,25,26,27,28,29)
InChIKeyQHKKWTXLKCLQQU-UHFFFAOYSA-N
XLogP3.29
TPSA114.81 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.37
LogP ≤ 53.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[4-[[2-(1,1-difluoroethyl)-6-methoxypyrimidin-4-yl]amino]-5-(5-fluoropyrimidin-2-yl)-2-pyridinyl]acetamide?
The IUPAC name of N-[4-[[2-(1,1-difluoroethyl)-6-methoxypyrimidin-4-yl]amino]-5-(5-fluoropyrimidin-2-yl)-2-pyridinyl]acetamide (CID 170730903) is N-[4-[[2-(1,1-difluoroethyl)-6-methoxypyrimidin-4-yl]amino]-5-(5-fluoropyrimidin-2-yl)-2-pyridinyl]acetamide.
What is the SMILES notation for N-[4-[[2-(1,1-difluoroethyl)-6-methoxypyrimidin-4-yl]amino]-5-(5-fluoropyrimidin-2-yl)-2-pyridinyl]acetamide?
The canonical SMILES for N-[4-[[2-(1,1-difluoroethyl)-6-methoxypyrimidin-4-yl]amino]-5-(5-fluoropyrimidin-2-yl)-2-pyridinyl]acetamide is COc1cc(Nc2cc(NC(C)=O)ncc2-c2ncc(F)cn2)nc(C(C)(F)F)n1.
What is the InChIKey of N-[4-[[2-(1,1-difluoroethyl)-6-methoxypyrimidin-4-yl]amino]-5-(5-fluoropyrimidin-2-yl)-2-pyridinyl]acetamide?
The InChIKey is QHKKWTXLKCLQQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16F3N7O2/c1-9(29)25-13-4-12(11(8-22-13)16-23-6-10(19)7-24-16)26-14-5-15(30-3)28-17(27-14)18(2,20)21/h4-8H,1-3H3,(H2,22,25,26,27,28,29).
What are the key properties of N-[4-[[2-(1,1-difluoroethyl)-6-methoxypyrimidin-4-yl]amino]-5-(5-fluoropyrimidin-2-yl)-2-pyridinyl]acetamide?
N-[4-[[2-(1,1-difluoroethyl)-6-methoxypyrimidin-4-yl]amino]-5-(5-fluoropyrimidin-2-yl)-2-pyridinyl]acetamide has a molecular weight of 419.37 g/mol, XLogP of 3.29, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[2-(1,1-difluoroethyl)-6-methoxypyrimidin-4-yl]amino]-5-(5-fluoropyrimidin-2-yl)-2-pyridinyl]acetamide is sourced from PubChem (CID 170730903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).