N-cyclopropyl-3-[[2-[(1-ethylpyrazol-4-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide

C21H24F3N7O — CID 75304551

IUPACN-cyclopropyl-3-[[2-[(1-ethylpyrazol-4-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide
SMILESCCn1cc(Nc2ncc(C(F)(F)F)c(NC3C4C=CC(C4)C3C(=O)NC3CC3)n2)cn1
InChIInChI=1S/C21H24F3N7O/c1-2-31-10-14(8-26-31)28-20-25-9-15(21(22,23)24)18(30-20)29-17-12-4-3-11(7-12)16(17)19(32)27-13-5-6-13/h3-4,8-13,16-17H,2,5-7H2,1H3,(H,27,32)(H2,25,28,29,30)
InChIKeyFENCJVFWPSBLSH-UHFFFAOYSA-N
MW447.47 g/mol
LogP3.34
Rot. Bonds7

About N-cyclopropyl-3-[[2-[(1-ethylpyrazol-4-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide

N-cyclopropyl-3-[[2-[(1-ethylpyrazol-4-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide (PubChem CID 75304551) has the molecular formula C21H24F3N7O and a molecular weight of 447.47 g/mol. Its IUPAC name is N-cyclopropyl-3-[[2-[(1-ethylpyrazol-4-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide.

Molecular Properties

Compound NameN-cyclopropyl-3-[[2-[(1-ethylpyrazol-4-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide
PubChem CID75304551
Molecular FormulaC21H24F3N7O
Molecular Weight447.47 g/mol
Exact Mass447.20
IUPAC NameN-cyclopropyl-3-[[2-[(1-ethylpyrazol-4-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide
SMILESCCn1cc(Nc2ncc(C(F)(F)F)c(NC3C4C=CC(C4)C3C(=O)NC3CC3)n2)cn1
InChIInChI=1S/C21H24F3N7O/c1-2-31-10-14(8-26-31)28-20-25-9-15(21(22,23)24)18(30-20)29-17-12-4-3-11(7-12)16(17)19(32)27-13-5-6-13/h3-4,8-13,16-17H,2,5-7H2,1H3,(H,27,32)(H2,25,28,29,30)
InChIKeyFENCJVFWPSBLSH-UHFFFAOYSA-N
XLogP3.34
TPSA96.76 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.47
LogP ≤ 53.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze N-cyclopropyl-3-[[2-[(1-ethylpyrazol-4-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-cyclopropyl-3-[[2-[(1-ethylpyrazol-4-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide?
The IUPAC name of N-cyclopropyl-3-[[2-[(1-ethylpyrazol-4-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide (CID 75304551) is N-cyclopropyl-3-[[2-[(1-ethylpyrazol-4-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide.
What is the SMILES notation for N-cyclopropyl-3-[[2-[(1-ethylpyrazol-4-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide?
The canonical SMILES for N-cyclopropyl-3-[[2-[(1-ethylpyrazol-4-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide is CCn1cc(Nc2ncc(C(F)(F)F)c(NC3C4C=CC(C4)C3C(=O)NC3CC3)n2)cn1.
What is the InChIKey of N-cyclopropyl-3-[[2-[(1-ethylpyrazol-4-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide?
The InChIKey is FENCJVFWPSBLSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24F3N7O/c1-2-31-10-14(8-26-31)28-20-25-9-15(21(22,23)24)18(30-20)29-17-12-4-3-11(7-12)16(17)19(32)27-13-5-6-13/h3-4,8-13,16-17H,2,5-7H2,1H3,(H,27,32)(H2,25,28,29,30).
What are the key properties of N-cyclopropyl-3-[[2-[(1-ethylpyrazol-4-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide?
N-cyclopropyl-3-[[2-[(1-ethylpyrazol-4-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide has a molecular weight of 447.47 g/mol, XLogP of 3.34, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopropyl-3-[[2-[(1-ethylpyrazol-4-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide is sourced from PubChem (CID 75304551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).