3-[2-[[(1S,2S)-2-amino-4-methylcyclohex-3-en-1-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-1H-indole-6-carbonitrile

C21H19F3N6 — CID 142624293

About 3-[2-[[(1S,2S)-2-amino-4-methylcyclohex-3-en-1-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-1H-indole-6-carbonitrile

3-[2-[[(1S,2S)-2-amino-4-methylcyclohex-3-en-1-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-1H-indole-6-carbonitrile (PubChem CID 142624293) has the molecular formula C21H19F3N6 and a molecular weight of 412.42 g/mol. Its IUPAC name is 3-[2-[[(1S,2S)-2-amino-4-methylcyclohex-3-en-1-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-1H-indole-6-carbonitrile.

Molecular Properties

• Compound Name: 3-[2-[[(1S,2S)-2-amino-4-methylcyclohex-3-en-1-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-1H-indole-6-carbonitrile
• PubChem CID: 142624293
• Molecular Formula: C21H19F3N6
• Molecular Weight: 412.42 g/mol
• Exact Mass: 412.16
• IUPAC Name: 3-[2-[[(1S,2S)-2-amino-4-methylcyclohex-3-en-1-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-1H-indole-6-carbonitrile
• SMILES: CC1=C[C@H](N)[C@@H](Nc2ncc(C(F)(F)F)c(-c3c[nH]c4cc(C#N)ccc34)n2)CC1
• InChI: InChI=1S/C21H19F3N6/c1-11-2-5-17(16(26)6-11)29-20-28-10-15(21(22,23)24)19(30-20)14-9-27-18-7-12(8-25)3-4-13(14)18/h3-4,6-7,9-10,16-17,27H,2,5,26H2,1H3,(H,28,29,30)/t16-,17-/m0/s1
• InChIKey: WKLNKQQTNXXSCE-IRXDYDNUSA-N
• XLogP: 4.36
• TPSA: 103.41 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	412.42
LogP ≤ 5	4.36
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[2-[[(1S,2S)-2-amino-4-methylcyclohex-3-en-1-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-1H-indole-6-carbonitrile?

The IUPAC name of 3-[2-[[(1S,2S)-2-amino-4-methylcyclohex-3-en-1-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-1H-indole-6-carbonitrile (CID 142624293) is 3-[2-[[(1S,2S)-2-amino-4-methylcyclohex-3-en-1-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-1H-indole-6-carbonitrile.

What is the SMILES notation for 3-[2-[[(1S,2S)-2-amino-4-methylcyclohex-3-en-1-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-1H-indole-6-carbonitrile?

The canonical SMILES for 3-[2-[[(1S,2S)-2-amino-4-methylcyclohex-3-en-1-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-1H-indole-6-carbonitrile is CC1=C[C@H](N)[C@@H](Nc2ncc(C(F)(F)F)c(-c3c[nH]c4cc(C#N)ccc34)n2)CC1.

What is the InChIKey of 3-[2-[[(1S,2S)-2-amino-4-methylcyclohex-3-en-1-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-1H-indole-6-carbonitrile?

The InChIKey is WKLNKQQTNXXSCE-IRXDYDNUSA-N. The full InChI is InChI=1S/C21H19F3N6/c1-11-2-5-17(16(26)6-11)29-20-28-10-15(21(22,23)24)19(30-20)14-9-27-18-7-12(8-25)3-4-13(14)18/h3-4,6-7,9-10,16-17,27H,2,5,26H2,1H3,(H,28,29,30)/t16-,17-/m0/s1.

What are the key properties of 3-[2-[[(1S,2S)-2-amino-4-methylcyclohex-3-en-1-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-1H-indole-6-carbonitrile?

3-[2-[[(1S,2S)-2-amino-4-methylcyclohex-3-en-1-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-1H-indole-6-carbonitrile has a molecular weight of 412.42 g/mol, XLogP of 4.36, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[[(1S,2S)-2-amino-4-methylcyclohex-3-en-1-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-1H-indole-6-carbonitrile is sourced from PubChem (CID 142624293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).