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

C20H20F2N6O3S — CID 170730703

IUPACN-[4-[[2-(1,1-difluoroethyl)-6-methylpyrimidin-4-yl]amino]-5-(5-methylsulfonyl-2-pyridinyl)-2-pyridinyl]acetamide
SMILESCC(=O)Nc1cc(Nc2cc(C)nc(C(C)(F)F)n2)c(-c2ccc(S(C)(=O)=O)cn2)cn1
InChIInChI=1S/C20H20F2N6O3S/c1-11-7-18(28-19(25-11)20(3,21)22)27-16-8-17(26-12(2)29)24-10-14(16)15-6-5-13(9-23-15)32(4,30)31/h5-10H,1-4H3,(H2,24,25,26,27,28,29)
InChIKeyHZPWCNXCJZNHOG-UHFFFAOYSA-N
MW462.48 g/mol
LogP3.46
Rot. Bonds6

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

N-[4-[[2-(1,1-difluoroethyl)-6-methylpyrimidin-4-yl]amino]-5-(5-methylsulfonyl-2-pyridinyl)-2-pyridinyl]acetamide (PubChem CID 170730703) has the molecular formula C20H20F2N6O3S and a molecular weight of 462.48 g/mol. Its IUPAC name is N-[4-[[2-(1,1-difluoroethyl)-6-methylpyrimidin-4-yl]amino]-5-(5-methylsulfonyl-2-pyridinyl)-2-pyridinyl]acetamide.

Molecular Properties

Compound NameN-[4-[[2-(1,1-difluoroethyl)-6-methylpyrimidin-4-yl]amino]-5-(5-methylsulfonyl-2-pyridinyl)-2-pyridinyl]acetamide
PubChem CID170730703
Molecular FormulaC20H20F2N6O3S
Molecular Weight462.48 g/mol
Exact Mass462.13
IUPAC NameN-[4-[[2-(1,1-difluoroethyl)-6-methylpyrimidin-4-yl]amino]-5-(5-methylsulfonyl-2-pyridinyl)-2-pyridinyl]acetamide
SMILESCC(=O)Nc1cc(Nc2cc(C)nc(C(C)(F)F)n2)c(-c2ccc(S(C)(=O)=O)cn2)cn1
InChIInChI=1S/C20H20F2N6O3S/c1-11-7-18(28-19(25-11)20(3,21)22)27-16-8-17(26-12(2)29)24-10-14(16)15-6-5-13(9-23-15)32(4,30)31/h5-10H,1-4H3,(H2,24,25,26,27,28,29)
InChIKeyHZPWCNXCJZNHOG-UHFFFAOYSA-N
XLogP3.46
TPSA126.83 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.48
LogP ≤ 53.46
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-methylpyrimidin-4-yl]amino]-5-(5-methylsulfonyl-2-pyridinyl)-2-pyridinyl]acetamide?
The IUPAC name of N-[4-[[2-(1,1-difluoroethyl)-6-methylpyrimidin-4-yl]amino]-5-(5-methylsulfonyl-2-pyridinyl)-2-pyridinyl]acetamide (CID 170730703) is N-[4-[[2-(1,1-difluoroethyl)-6-methylpyrimidin-4-yl]amino]-5-(5-methylsulfonyl-2-pyridinyl)-2-pyridinyl]acetamide.
What is the SMILES notation for N-[4-[[2-(1,1-difluoroethyl)-6-methylpyrimidin-4-yl]amino]-5-(5-methylsulfonyl-2-pyridinyl)-2-pyridinyl]acetamide?
The canonical SMILES for N-[4-[[2-(1,1-difluoroethyl)-6-methylpyrimidin-4-yl]amino]-5-(5-methylsulfonyl-2-pyridinyl)-2-pyridinyl]acetamide is CC(=O)Nc1cc(Nc2cc(C)nc(C(C)(F)F)n2)c(-c2ccc(S(C)(=O)=O)cn2)cn1.
What is the InChIKey of N-[4-[[2-(1,1-difluoroethyl)-6-methylpyrimidin-4-yl]amino]-5-(5-methylsulfonyl-2-pyridinyl)-2-pyridinyl]acetamide?
The InChIKey is HZPWCNXCJZNHOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20F2N6O3S/c1-11-7-18(28-19(25-11)20(3,21)22)27-16-8-17(26-12(2)29)24-10-14(16)15-6-5-13(9-23-15)32(4,30)31/h5-10H,1-4H3,(H2,24,25,26,27,28,29).
What are the key properties of N-[4-[[2-(1,1-difluoroethyl)-6-methylpyrimidin-4-yl]amino]-5-(5-methylsulfonyl-2-pyridinyl)-2-pyridinyl]acetamide?
N-[4-[[2-(1,1-difluoroethyl)-6-methylpyrimidin-4-yl]amino]-5-(5-methylsulfonyl-2-pyridinyl)-2-pyridinyl]acetamide has a molecular weight of 462.48 g/mol, XLogP of 3.46, 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-methylpyrimidin-4-yl]amino]-5-(5-methylsulfonyl-2-pyridinyl)-2-pyridinyl]acetamide is sourced from PubChem (CID 170730703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).