N-[(2S)-1-[(1-cyanocyclopropyl)amino]-3-(3,4-dichlorophenyl)-1-oxopropan-2-yl]-2-cyclobutyltriazole-4-carboxamide

C20H20Cl2N6O2 — CID 129178773

About N-[(2S)-1-[(1-cyanocyclopropyl)amino]-3-(3,4-dichlorophenyl)-1-oxopropan-2-yl]-2-cyclobutyltriazole-4-carboxamide

N-[(2S)-1-[(1-cyanocyclopropyl)amino]-3-(3,4-dichlorophenyl)-1-oxopropan-2-yl]-2-cyclobutyltriazole-4-carboxamide (PubChem CID 129178773) has the molecular formula C20H20Cl2N6O2 and a molecular weight of 447.33 g/mol. Its IUPAC name is N-[(2S)-1-[(1-cyanocyclopropyl)amino]-3-(3,4-dichlorophenyl)-1-oxopropan-2-yl]-2-cyclobutyltriazole-4-carboxamide.

Molecular Properties

• Compound Name: N-[(2S)-1-[(1-cyanocyclopropyl)amino]-3-(3,4-dichlorophenyl)-1-oxopropan-2-yl]-2-cyclobutyltriazole-4-carboxamide
• PubChem CID: 129178773
• Molecular Formula: C20H20Cl2N6O2
• Molecular Weight: 447.33 g/mol
• Exact Mass: 446.10
• IUPAC Name: N-[(2S)-1-[(1-cyanocyclopropyl)amino]-3-(3,4-dichlorophenyl)-1-oxopropan-2-yl]-2-cyclobutyltriazole-4-carboxamide
• SMILES: N#CC1(NC(=O)[C@H](Cc2ccc(Cl)c(Cl)c2)NC(=O)c2cnn(C3CCC3)n2)CC1
• InChI: InChI=1S/C20H20Cl2N6O2/c21-14-5-4-12(8-15(14)22)9-16(19(30)26-20(11-23)6-7-20)25-18(29)17-10-24-28(27-17)13-2-1-3-13/h4-5,8,10,13,16H,1-3,6-7,9H2,(H,25,29)(H,26,30)/t16-/m0/s1
• InChIKey: LHAZNXGFJOVNSB-INIZCTEOSA-N
• XLogP: 2.82
• TPSA: 112.70 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	447.33
LogP ≤ 5	2.82
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[(1-cyanocyclopropyl)amino]-3-(3,4-dichlorophenyl)-1-oxopropan-2-yl]-2-cyclobutyltriazole-4-carboxamide?

The IUPAC name of N-[(2S)-1-[(1-cyanocyclopropyl)amino]-3-(3,4-dichlorophenyl)-1-oxopropan-2-yl]-2-cyclobutyltriazole-4-carboxamide (CID 129178773) is N-[(2S)-1-[(1-cyanocyclopropyl)amino]-3-(3,4-dichlorophenyl)-1-oxopropan-2-yl]-2-cyclobutyltriazole-4-carboxamide.

What is the SMILES notation for N-[(2S)-1-[(1-cyanocyclopropyl)amino]-3-(3,4-dichlorophenyl)-1-oxopropan-2-yl]-2-cyclobutyltriazole-4-carboxamide?

The canonical SMILES for N-[(2S)-1-[(1-cyanocyclopropyl)amino]-3-(3,4-dichlorophenyl)-1-oxopropan-2-yl]-2-cyclobutyltriazole-4-carboxamide is N#CC1(NC(=O)[C@H](Cc2ccc(Cl)c(Cl)c2)NC(=O)c2cnn(C3CCC3)n2)CC1.

What is the InChIKey of N-[(2S)-1-[(1-cyanocyclopropyl)amino]-3-(3,4-dichlorophenyl)-1-oxopropan-2-yl]-2-cyclobutyltriazole-4-carboxamide?

The InChIKey is LHAZNXGFJOVNSB-INIZCTEOSA-N. The full InChI is InChI=1S/C20H20Cl2N6O2/c21-14-5-4-12(8-15(14)22)9-16(19(30)26-20(11-23)6-7-20)25-18(29)17-10-24-28(27-17)13-2-1-3-13/h4-5,8,10,13,16H,1-3,6-7,9H2,(H,25,29)(H,26,30)/t16-/m0/s1.

What are the key properties of N-[(2S)-1-[(1-cyanocyclopropyl)amino]-3-(3,4-dichlorophenyl)-1-oxopropan-2-yl]-2-cyclobutyltriazole-4-carboxamide?

N-[(2S)-1-[(1-cyanocyclopropyl)amino]-3-(3,4-dichlorophenyl)-1-oxopropan-2-yl]-2-cyclobutyltriazole-4-carboxamide has a molecular weight of 447.33 g/mol, XLogP of 2.82, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-1-[(1-cyanocyclopropyl)amino]-3-(3,4-dichlorophenyl)-1-oxopropan-2-yl]-2-cyclobutyltriazole-4-carboxamide is sourced from PubChem (CID 129178773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).