3-[[2-[[(3S)-1-acetylpiperidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-N-cyanobicyclo[2.2.1]hept-5-ene-2-carboxamide

C21H24F3N7O2 — CID 90331489

IUPAC3-[[2-[[(3S)-1-acetylpiperidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-N-cyanobicyclo[2.2.1]hept-5-ene-2-carboxamide
SMILESCC(=O)N1CCC[C@H](Nc2ncc(C(F)(F)F)c(NC3C4C=CC(C4)C3C(=O)NC#N)n2)C1
InChIInChI=1S/C21H24F3N7O2/c1-11(32)31-6-2-3-14(9-31)28-20-26-8-15(21(22,23)24)18(30-20)29-17-13-5-4-12(7-13)16(17)19(33)27-10-25/h4-5,8,12-14,16-17H,2-3,6-7,9H2,1H3,(H,27,33)(H2,26,28,29,30)/t12?,13?,14-,16?,17?/m0/s1
InChIKeyBLYXFODVZMOWKX-XWTIBIIYSA-N
MW463.46 g/mol
LogP2.12
Rot. Bonds5

About 3-[[2-[[(3S)-1-acetylpiperidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-N-cyanobicyclo[2.2.1]hept-5-ene-2-carboxamide

3-[[2-[[(3S)-1-acetylpiperidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-N-cyanobicyclo[2.2.1]hept-5-ene-2-carboxamide (PubChem CID 90331489) has the molecular formula C21H24F3N7O2 and a molecular weight of 463.46 g/mol. Its IUPAC name is 3-[[2-[[(3S)-1-acetylpiperidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-N-cyanobicyclo[2.2.1]hept-5-ene-2-carboxamide.

Molecular Properties

Compound Name3-[[2-[[(3S)-1-acetylpiperidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-N-cyanobicyclo[2.2.1]hept-5-ene-2-carboxamide
PubChem CID90331489
Molecular FormulaC21H24F3N7O2
Molecular Weight463.46 g/mol
Exact Mass463.19
IUPAC Name3-[[2-[[(3S)-1-acetylpiperidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-N-cyanobicyclo[2.2.1]hept-5-ene-2-carboxamide
SMILESCC(=O)N1CCC[C@H](Nc2ncc(C(F)(F)F)c(NC3C4C=CC(C4)C3C(=O)NC#N)n2)C1
InChIInChI=1S/C21H24F3N7O2/c1-11(32)31-6-2-3-14(9-31)28-20-26-8-15(21(22,23)24)18(30-20)29-17-13-5-4-12(7-13)16(17)19(33)27-10-25/h4-5,8,12-14,16-17H,2-3,6-7,9H2,1H3,(H,27,33)(H2,26,28,29,30)/t12?,13?,14-,16?,17?/m0/s1
InChIKeyBLYXFODVZMOWKX-XWTIBIIYSA-N
XLogP2.12
TPSA123.04 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.46
LogP ≤ 52.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 3-[[2-[[(3S)-1-acetylpiperidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-N-cyanobicyclo[2.2.1]hept-5-ene-2-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[[2-[[(3S)-1-acetylpiperidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-N-cyanobicyclo[2.2.1]hept-5-ene-2-carboxamide?
The IUPAC name of 3-[[2-[[(3S)-1-acetylpiperidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-N-cyanobicyclo[2.2.1]hept-5-ene-2-carboxamide (CID 90331489) is 3-[[2-[[(3S)-1-acetylpiperidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-N-cyanobicyclo[2.2.1]hept-5-ene-2-carboxamide.
What is the SMILES notation for 3-[[2-[[(3S)-1-acetylpiperidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-N-cyanobicyclo[2.2.1]hept-5-ene-2-carboxamide?
The canonical SMILES for 3-[[2-[[(3S)-1-acetylpiperidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-N-cyanobicyclo[2.2.1]hept-5-ene-2-carboxamide is CC(=O)N1CCC[C@H](Nc2ncc(C(F)(F)F)c(NC3C4C=CC(C4)C3C(=O)NC#N)n2)C1.
What is the InChIKey of 3-[[2-[[(3S)-1-acetylpiperidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-N-cyanobicyclo[2.2.1]hept-5-ene-2-carboxamide?
The InChIKey is BLYXFODVZMOWKX-XWTIBIIYSA-N. The full InChI is InChI=1S/C21H24F3N7O2/c1-11(32)31-6-2-3-14(9-31)28-20-26-8-15(21(22,23)24)18(30-20)29-17-13-5-4-12(7-13)16(17)19(33)27-10-25/h4-5,8,12-14,16-17H,2-3,6-7,9H2,1H3,(H,27,33)(H2,26,28,29,30)/t12?,13?,14-,16?,17?/m0/s1.
What are the key properties of 3-[[2-[[(3S)-1-acetylpiperidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-N-cyanobicyclo[2.2.1]hept-5-ene-2-carboxamide?
3-[[2-[[(3S)-1-acetylpiperidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-N-cyanobicyclo[2.2.1]hept-5-ene-2-carboxamide has a molecular weight of 463.46 g/mol, XLogP of 2.12, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-[[(3S)-1-acetylpiperidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-N-cyanobicyclo[2.2.1]hept-5-ene-2-carboxamide is sourced from PubChem (CID 90331489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).