(2S)-N-[cinnolin-5-yl(cyano)methyl]-6,6-dimethyl-3-[2-[(2,2,2-trifluoroacetyl)amino]acetyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide;2-methylpropane

C26H31F3N6O3 — CID 167522021

About (2S)-N-[cinnolin-5-yl(cyano)methyl]-6,6-dimethyl-3-[2-[(2,2,2-trifluoroacetyl)amino]acetyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide;2-methylpropane

(2S)-N-[cinnolin-5-yl(cyano)methyl]-6,6-dimethyl-3-[2-[(2,2,2-trifluoroacetyl)amino]acetyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide;2-methylpropane (PubChem CID 167522021) has the molecular formula C26H31F3N6O3 and a molecular weight of 532.57 g/mol. Its IUPAC name is (2S)-N-[cinnolin-5-yl(cyano)methyl]-6,6-dimethyl-3-[2-[(2,2,2-trifluoroacetyl)amino]acetyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide;2-methylpropane.

Molecular Properties

• Compound Name: (2S)-N-[cinnolin-5-yl(cyano)methyl]-6,6-dimethyl-3-[2-[(2,2,2-trifluoroacetyl)amino]acetyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide;2-methylpropane
• PubChem CID: 167522021
• Molecular Formula: C26H31F3N6O3
• Molecular Weight: 532.57 g/mol
• Exact Mass: 532.24
• IUPAC Name: (2S)-N-[cinnolin-5-yl(cyano)methyl]-6,6-dimethyl-3-[2-[(2,2,2-trifluoroacetyl)amino]acetyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide;2-methylpropane
• SMILES: CC(C)C.CC1(C)C2CN(C(=O)CNC(=O)C(F)(F)F)[C@H](C(=O)NC(C#N)c3cccc4nnccc34)C21
• InChI: InChI=1S/C22H21F3N6O3.C4H10/c1-21(2)13-10-31(16(32)9-27-20(34)22(23,24)25)18(17(13)21)19(33)29-15(8-26)11-4-3-5-14-12(11)6-7-28-30-14;1-4(2)3/h3-7,13,15,17-18H,9-10H2,1-2H3,(H,27,34)(H,29,33);4H,1-3H3/t13?,15?,17?,18-;/m0./s1
• InChIKey: XWDZPBKDGDBATQ-HJJKBFMJSA-N
• XLogP: 3.13
• TPSA: 128.08 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	532.57
LogP ≤ 5	3.13
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[cinnolin-5-yl(cyano)methyl]-6,6-dimethyl-3-[2-[(2,2,2-trifluoroacetyl)amino]acetyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide;2-methylpropane?

The IUPAC name of (2S)-N-[cinnolin-5-yl(cyano)methyl]-6,6-dimethyl-3-[2-[(2,2,2-trifluoroacetyl)amino]acetyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide;2-methylpropane (CID 167522021) is (2S)-N-[cinnolin-5-yl(cyano)methyl]-6,6-dimethyl-3-[2-[(2,2,2-trifluoroacetyl)amino]acetyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide;2-methylpropane.

What is the SMILES notation for (2S)-N-[cinnolin-5-yl(cyano)methyl]-6,6-dimethyl-3-[2-[(2,2,2-trifluoroacetyl)amino]acetyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide;2-methylpropane?

The canonical SMILES for (2S)-N-[cinnolin-5-yl(cyano)methyl]-6,6-dimethyl-3-[2-[(2,2,2-trifluoroacetyl)amino]acetyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide;2-methylpropane is CC(C)C.CC1(C)C2CN(C(=O)CNC(=O)C(F)(F)F)[C@H](C(=O)NC(C#N)c3cccc4nnccc34)C21.

What is the InChIKey of (2S)-N-[cinnolin-5-yl(cyano)methyl]-6,6-dimethyl-3-[2-[(2,2,2-trifluoroacetyl)amino]acetyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide;2-methylpropane?

The InChIKey is XWDZPBKDGDBATQ-HJJKBFMJSA-N. The full InChI is InChI=1S/C22H21F3N6O3.C4H10/c1-21(2)13-10-31(16(32)9-27-20(34)22(23,24)25)18(17(13)21)19(33)29-15(8-26)11-4-3-5-14-12(11)6-7-28-30-14;1-4(2)3/h3-7,13,15,17-18H,9-10H2,1-2H3,(H,27,34)(H,29,33);4H,1-3H3/t13?,15?,17?,18-;/m0./s1.

What are the key properties of (2S)-N-[cinnolin-5-yl(cyano)methyl]-6,6-dimethyl-3-[2-[(2,2,2-trifluoroacetyl)amino]acetyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide;2-methylpropane?

(2S)-N-[cinnolin-5-yl(cyano)methyl]-6,6-dimethyl-3-[2-[(2,2,2-trifluoroacetyl)amino]acetyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide;2-methylpropane has a molecular weight of 532.57 g/mol, XLogP of 3.13, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[cinnolin-5-yl(cyano)methyl]-6,6-dimethyl-3-[2-[(2,2,2-trifluoroacetyl)amino]acetyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide;2-methylpropane is sourced from PubChem (CID 167522021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).