4-[(6-ethoxypyrimidin-4-yl)amino]-N-[[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]methyl]piperidine-1-carboxamide

C18H24F3N7O2 — CID 139005588

IUPAC4-[(6-ethoxypyrimidin-4-yl)amino]-N-[[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]methyl]piperidine-1-carboxamide
SMILESCCOc1cc(NC2CCN(C(=O)NCc3cnn(CC(F)(F)F)c3)CC2)ncn1
InChIInChI=1S/C18H24F3N7O2/c1-2-30-16-7-15(23-12-24-16)26-14-3-5-27(6-4-14)17(29)22-8-13-9-25-28(10-13)11-18(19,20)21/h7,9-10,12,14H,2-6,8,11H2,1H3,(H,22,29)(H,23,24,26)
InChIKeyNGBVHPQZYQIXGD-UHFFFAOYSA-N
MW427.43 g/mol
LogP2.42
Rot. Bonds7

About 4-[(6-ethoxypyrimidin-4-yl)amino]-N-[[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]methyl]piperidine-1-carboxamide

4-[(6-ethoxypyrimidin-4-yl)amino]-N-[[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]methyl]piperidine-1-carboxamide (PubChem CID 139005588) has the molecular formula C18H24F3N7O2 and a molecular weight of 427.43 g/mol. Its IUPAC name is 4-[(6-ethoxypyrimidin-4-yl)amino]-N-[[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]methyl]piperidine-1-carboxamide.

Molecular Properties

Compound Name4-[(6-ethoxypyrimidin-4-yl)amino]-N-[[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]methyl]piperidine-1-carboxamide
PubChem CID139005588
Molecular FormulaC18H24F3N7O2
Molecular Weight427.43 g/mol
Exact Mass427.19
IUPAC Name4-[(6-ethoxypyrimidin-4-yl)amino]-N-[[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]methyl]piperidine-1-carboxamide
SMILESCCOc1cc(NC2CCN(C(=O)NCc3cnn(CC(F)(F)F)c3)CC2)ncn1
InChIInChI=1S/C18H24F3N7O2/c1-2-30-16-7-15(23-12-24-16)26-14-3-5-27(6-4-14)17(29)22-8-13-9-25-28(10-13)11-18(19,20)21/h7,9-10,12,14H,2-6,8,11H2,1H3,(H,22,29)(H,23,24,26)
InChIKeyNGBVHPQZYQIXGD-UHFFFAOYSA-N
XLogP2.42
TPSA97.20 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.43
LogP ≤ 52.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[(6-ethoxypyrimidin-4-yl)amino]-N-[[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]methyl]piperidine-1-carboxamide?
The IUPAC name of 4-[(6-ethoxypyrimidin-4-yl)amino]-N-[[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]methyl]piperidine-1-carboxamide (CID 139005588) is 4-[(6-ethoxypyrimidin-4-yl)amino]-N-[[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]methyl]piperidine-1-carboxamide.
What is the SMILES notation for 4-[(6-ethoxypyrimidin-4-yl)amino]-N-[[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]methyl]piperidine-1-carboxamide?
The canonical SMILES for 4-[(6-ethoxypyrimidin-4-yl)amino]-N-[[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]methyl]piperidine-1-carboxamide is CCOc1cc(NC2CCN(C(=O)NCc3cnn(CC(F)(F)F)c3)CC2)ncn1.
What is the InChIKey of 4-[(6-ethoxypyrimidin-4-yl)amino]-N-[[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]methyl]piperidine-1-carboxamide?
The InChIKey is NGBVHPQZYQIXGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24F3N7O2/c1-2-30-16-7-15(23-12-24-16)26-14-3-5-27(6-4-14)17(29)22-8-13-9-25-28(10-13)11-18(19,20)21/h7,9-10,12,14H,2-6,8,11H2,1H3,(H,22,29)(H,23,24,26).
What are the key properties of 4-[(6-ethoxypyrimidin-4-yl)amino]-N-[[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]methyl]piperidine-1-carboxamide?
4-[(6-ethoxypyrimidin-4-yl)amino]-N-[[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]methyl]piperidine-1-carboxamide has a molecular weight of 427.43 g/mol, XLogP of 2.42, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(6-ethoxypyrimidin-4-yl)amino]-N-[[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]methyl]piperidine-1-carboxamide is sourced from PubChem (CID 139005588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).