N-[4-[[2-(1,1-difluoroethyl)-6-methoxypyrimidin-4-yl]amino]-5-(1-methylpyrazol-3-yl)-2-pyridinyl]acetamide

C18H19F2N7O2 — CID 170730793

IUPACN-[4-[[2-(1,1-difluoroethyl)-6-methoxypyrimidin-4-yl]amino]-5-(1-methylpyrazol-3-yl)-2-pyridinyl]acetamide
SMILESCOc1cc(Nc2cc(NC(C)=O)ncc2-c2ccn(C)n2)nc(C(C)(F)F)n1
InChIInChI=1S/C18H19F2N7O2/c1-10(28)22-14-7-13(11(9-21-14)12-5-6-27(3)26-12)23-15-8-16(29-4)25-17(24-15)18(2,19)20/h5-9H,1-4H3,(H2,21,22,23,24,25,28)
InChIKeyJTCJZYKVWHJWBU-UHFFFAOYSA-N
MW403.39 g/mol
LogP3.09
Rot. Bonds6

About N-[4-[[2-(1,1-difluoroethyl)-6-methoxypyrimidin-4-yl]amino]-5-(1-methylpyrazol-3-yl)-2-pyridinyl]acetamide

N-[4-[[2-(1,1-difluoroethyl)-6-methoxypyrimidin-4-yl]amino]-5-(1-methylpyrazol-3-yl)-2-pyridinyl]acetamide (PubChem CID 170730793) has the molecular formula C18H19F2N7O2 and a molecular weight of 403.39 g/mol. Its IUPAC name is N-[4-[[2-(1,1-difluoroethyl)-6-methoxypyrimidin-4-yl]amino]-5-(1-methylpyrazol-3-yl)-2-pyridinyl]acetamide.

Molecular Properties

Compound NameN-[4-[[2-(1,1-difluoroethyl)-6-methoxypyrimidin-4-yl]amino]-5-(1-methylpyrazol-3-yl)-2-pyridinyl]acetamide
PubChem CID170730793
Molecular FormulaC18H19F2N7O2
Molecular Weight403.39 g/mol
Exact Mass403.16
IUPAC NameN-[4-[[2-(1,1-difluoroethyl)-6-methoxypyrimidin-4-yl]amino]-5-(1-methylpyrazol-3-yl)-2-pyridinyl]acetamide
SMILESCOc1cc(Nc2cc(NC(C)=O)ncc2-c2ccn(C)n2)nc(C(C)(F)F)n1
InChIInChI=1S/C18H19F2N7O2/c1-10(28)22-14-7-13(11(9-21-14)12-5-6-27(3)26-12)23-15-8-16(29-4)25-17(24-15)18(2,19)20/h5-9H,1-4H3,(H2,21,22,23,24,25,28)
InChIKeyJTCJZYKVWHJWBU-UHFFFAOYSA-N
XLogP3.09
TPSA106.85 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.39
LogP ≤ 53.09
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-(1-methylpyrazol-3-yl)-2-pyridinyl]acetamide?
The IUPAC name of N-[4-[[2-(1,1-difluoroethyl)-6-methoxypyrimidin-4-yl]amino]-5-(1-methylpyrazol-3-yl)-2-pyridinyl]acetamide (CID 170730793) is N-[4-[[2-(1,1-difluoroethyl)-6-methoxypyrimidin-4-yl]amino]-5-(1-methylpyrazol-3-yl)-2-pyridinyl]acetamide.
What is the SMILES notation for N-[4-[[2-(1,1-difluoroethyl)-6-methoxypyrimidin-4-yl]amino]-5-(1-methylpyrazol-3-yl)-2-pyridinyl]acetamide?
The canonical SMILES for N-[4-[[2-(1,1-difluoroethyl)-6-methoxypyrimidin-4-yl]amino]-5-(1-methylpyrazol-3-yl)-2-pyridinyl]acetamide is COc1cc(Nc2cc(NC(C)=O)ncc2-c2ccn(C)n2)nc(C(C)(F)F)n1.
What is the InChIKey of N-[4-[[2-(1,1-difluoroethyl)-6-methoxypyrimidin-4-yl]amino]-5-(1-methylpyrazol-3-yl)-2-pyridinyl]acetamide?
The InChIKey is JTCJZYKVWHJWBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19F2N7O2/c1-10(28)22-14-7-13(11(9-21-14)12-5-6-27(3)26-12)23-15-8-16(29-4)25-17(24-15)18(2,19)20/h5-9H,1-4H3,(H2,21,22,23,24,25,28).
What are the key properties of N-[4-[[2-(1,1-difluoroethyl)-6-methoxypyrimidin-4-yl]amino]-5-(1-methylpyrazol-3-yl)-2-pyridinyl]acetamide?
N-[4-[[2-(1,1-difluoroethyl)-6-methoxypyrimidin-4-yl]amino]-5-(1-methylpyrazol-3-yl)-2-pyridinyl]acetamide has a molecular weight of 403.39 g/mol, XLogP of 3.09, 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-(1-methylpyrazol-3-yl)-2-pyridinyl]acetamide is sourced from PubChem (CID 170730793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).