1-[[2-[(1-ethylpyrazol-4-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-N-(2-hydroxyethyl)bicyclo[2.2.1]hept-5-ene-2-carboxamide

C20H24F3N7O2 — CID 67127529

IUPAC1-[[2-[(1-ethylpyrazol-4-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-N-(2-hydroxyethyl)bicyclo[2.2.1]hept-5-ene-2-carboxamide
SMILESCCn1cc(Nc2ncc(C(F)(F)F)c(NC34C=CC(CC3C(=O)NCCO)C4)n2)cn1
InChIInChI=1S/C20H24F3N7O2/c1-2-30-11-13(9-26-30)27-18-25-10-15(20(21,22)23)16(28-18)29-19-4-3-12(8-19)7-14(19)17(32)24-5-6-31/h3-4,9-12,14,31H,2,5-8H2,1H3,(H,24,32)(H2,25,27,28,29)
InChIKeyBYNKJDAOYSZWSS-UHFFFAOYSA-N
MW451.45 g/mol
LogP2.31
Rot. Bonds8

About 1-[[2-[(1-ethylpyrazol-4-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-N-(2-hydroxyethyl)bicyclo[2.2.1]hept-5-ene-2-carboxamide

1-[[2-[(1-ethylpyrazol-4-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-N-(2-hydroxyethyl)bicyclo[2.2.1]hept-5-ene-2-carboxamide (PubChem CID 67127529) has the molecular formula C20H24F3N7O2 and a molecular weight of 451.45 g/mol. Its IUPAC name is 1-[[2-[(1-ethylpyrazol-4-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-N-(2-hydroxyethyl)bicyclo[2.2.1]hept-5-ene-2-carboxamide.

Molecular Properties

Compound Name1-[[2-[(1-ethylpyrazol-4-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-N-(2-hydroxyethyl)bicyclo[2.2.1]hept-5-ene-2-carboxamide
PubChem CID67127529
Molecular FormulaC20H24F3N7O2
Molecular Weight451.45 g/mol
Exact Mass451.19
IUPAC Name1-[[2-[(1-ethylpyrazol-4-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-N-(2-hydroxyethyl)bicyclo[2.2.1]hept-5-ene-2-carboxamide
SMILESCCn1cc(Nc2ncc(C(F)(F)F)c(NC34C=CC(CC3C(=O)NCCO)C4)n2)cn1
InChIInChI=1S/C20H24F3N7O2/c1-2-30-11-13(9-26-30)27-18-25-10-15(20(21,22)23)16(28-18)29-19-4-3-12(8-19)7-14(19)17(32)24-5-6-31/h3-4,9-12,14,31H,2,5-8H2,1H3,(H,24,32)(H2,25,27,28,29)
InChIKeyBYNKJDAOYSZWSS-UHFFFAOYSA-N
XLogP2.31
TPSA116.99 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.45
LogP ≤ 52.31
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[[2-[(1-ethylpyrazol-4-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-N-(2-hydroxyethyl)bicyclo[2.2.1]hept-5-ene-2-carboxamide?
The IUPAC name of 1-[[2-[(1-ethylpyrazol-4-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-N-(2-hydroxyethyl)bicyclo[2.2.1]hept-5-ene-2-carboxamide (CID 67127529) is 1-[[2-[(1-ethylpyrazol-4-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-N-(2-hydroxyethyl)bicyclo[2.2.1]hept-5-ene-2-carboxamide.
What is the SMILES notation for 1-[[2-[(1-ethylpyrazol-4-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-N-(2-hydroxyethyl)bicyclo[2.2.1]hept-5-ene-2-carboxamide?
The canonical SMILES for 1-[[2-[(1-ethylpyrazol-4-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-N-(2-hydroxyethyl)bicyclo[2.2.1]hept-5-ene-2-carboxamide is CCn1cc(Nc2ncc(C(F)(F)F)c(NC34C=CC(CC3C(=O)NCCO)C4)n2)cn1.
What is the InChIKey of 1-[[2-[(1-ethylpyrazol-4-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-N-(2-hydroxyethyl)bicyclo[2.2.1]hept-5-ene-2-carboxamide?
The InChIKey is BYNKJDAOYSZWSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24F3N7O2/c1-2-30-11-13(9-26-30)27-18-25-10-15(20(21,22)23)16(28-18)29-19-4-3-12(8-19)7-14(19)17(32)24-5-6-31/h3-4,9-12,14,31H,2,5-8H2,1H3,(H,24,32)(H2,25,27,28,29).
What are the key properties of 1-[[2-[(1-ethylpyrazol-4-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-N-(2-hydroxyethyl)bicyclo[2.2.1]hept-5-ene-2-carboxamide?
1-[[2-[(1-ethylpyrazol-4-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-N-(2-hydroxyethyl)bicyclo[2.2.1]hept-5-ene-2-carboxamide has a molecular weight of 451.45 g/mol, XLogP of 2.31, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-[(1-ethylpyrazol-4-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-N-(2-hydroxyethyl)bicyclo[2.2.1]hept-5-ene-2-carboxamide is sourced from PubChem (CID 67127529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).