N-[4-[[2-(1,1-difluoroethyl)-6-(1-ethylpyrazol-4-yl)pyrimidin-4-yl]amino]-5-methoxy-2-pyridinyl]acetamide

C19H21F2N7O2 — CID 170731012

IUPACN-[4-[[2-(1,1-difluoroethyl)-6-(1-ethylpyrazol-4-yl)pyrimidin-4-yl]amino]-5-methoxy-2-pyridinyl]acetamide
SMILESCCn1cc(-c2cc(Nc3cc(NC(C)=O)ncc3OC)nc(C(C)(F)F)n2)cn1
InChIInChI=1S/C19H21F2N7O2/c1-5-28-10-12(8-23-28)13-6-17(27-18(26-13)19(3,20)21)25-14-7-16(24-11(2)29)22-9-15(14)30-4/h6-10H,5H2,1-4H3,(H2,22,24,25,26,27,29)
InChIKeyUWEAPCATYDMHSS-UHFFFAOYSA-N
MW417.42 g/mol
LogP3.58
Rot. Bonds7

About N-[4-[[2-(1,1-difluoroethyl)-6-(1-ethylpyrazol-4-yl)pyrimidin-4-yl]amino]-5-methoxy-2-pyridinyl]acetamide

N-[4-[[2-(1,1-difluoroethyl)-6-(1-ethylpyrazol-4-yl)pyrimidin-4-yl]amino]-5-methoxy-2-pyridinyl]acetamide (PubChem CID 170731012) has the molecular formula C19H21F2N7O2 and a molecular weight of 417.42 g/mol. Its IUPAC name is N-[4-[[2-(1,1-difluoroethyl)-6-(1-ethylpyrazol-4-yl)pyrimidin-4-yl]amino]-5-methoxy-2-pyridinyl]acetamide.

Molecular Properties

Compound NameN-[4-[[2-(1,1-difluoroethyl)-6-(1-ethylpyrazol-4-yl)pyrimidin-4-yl]amino]-5-methoxy-2-pyridinyl]acetamide
PubChem CID170731012
Molecular FormulaC19H21F2N7O2
Molecular Weight417.42 g/mol
Exact Mass417.17
IUPAC NameN-[4-[[2-(1,1-difluoroethyl)-6-(1-ethylpyrazol-4-yl)pyrimidin-4-yl]amino]-5-methoxy-2-pyridinyl]acetamide
SMILESCCn1cc(-c2cc(Nc3cc(NC(C)=O)ncc3OC)nc(C(C)(F)F)n2)cn1
InChIInChI=1S/C19H21F2N7O2/c1-5-28-10-12(8-23-28)13-6-17(27-18(26-13)19(3,20)21)25-14-7-16(24-11(2)29)22-9-15(14)30-4/h6-10H,5H2,1-4H3,(H2,22,24,25,26,27,29)
InChIKeyUWEAPCATYDMHSS-UHFFFAOYSA-N
XLogP3.58
TPSA106.85 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.42
LogP ≤ 53.58
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-(1-ethylpyrazol-4-yl)pyrimidin-4-yl]amino]-5-methoxy-2-pyridinyl]acetamide?
The IUPAC name of N-[4-[[2-(1,1-difluoroethyl)-6-(1-ethylpyrazol-4-yl)pyrimidin-4-yl]amino]-5-methoxy-2-pyridinyl]acetamide (CID 170731012) is N-[4-[[2-(1,1-difluoroethyl)-6-(1-ethylpyrazol-4-yl)pyrimidin-4-yl]amino]-5-methoxy-2-pyridinyl]acetamide.
What is the SMILES notation for N-[4-[[2-(1,1-difluoroethyl)-6-(1-ethylpyrazol-4-yl)pyrimidin-4-yl]amino]-5-methoxy-2-pyridinyl]acetamide?
The canonical SMILES for N-[4-[[2-(1,1-difluoroethyl)-6-(1-ethylpyrazol-4-yl)pyrimidin-4-yl]amino]-5-methoxy-2-pyridinyl]acetamide is CCn1cc(-c2cc(Nc3cc(NC(C)=O)ncc3OC)nc(C(C)(F)F)n2)cn1.
What is the InChIKey of N-[4-[[2-(1,1-difluoroethyl)-6-(1-ethylpyrazol-4-yl)pyrimidin-4-yl]amino]-5-methoxy-2-pyridinyl]acetamide?
The InChIKey is UWEAPCATYDMHSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21F2N7O2/c1-5-28-10-12(8-23-28)13-6-17(27-18(26-13)19(3,20)21)25-14-7-16(24-11(2)29)22-9-15(14)30-4/h6-10H,5H2,1-4H3,(H2,22,24,25,26,27,29).
What are the key properties of N-[4-[[2-(1,1-difluoroethyl)-6-(1-ethylpyrazol-4-yl)pyrimidin-4-yl]amino]-5-methoxy-2-pyridinyl]acetamide?
N-[4-[[2-(1,1-difluoroethyl)-6-(1-ethylpyrazol-4-yl)pyrimidin-4-yl]amino]-5-methoxy-2-pyridinyl]acetamide has a molecular weight of 417.42 g/mol, XLogP of 3.58, 7 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-(1-ethylpyrazol-4-yl)pyrimidin-4-yl]amino]-5-methoxy-2-pyridinyl]acetamide is sourced from PubChem (CID 170731012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).