1-[[3-methyl-4-[[4-[3-(5-oxo-1,4-oxazepan-4-yl)propylamino]-5-(trifluoromethyl)-2-pyridinyl]amino]pyrazol-1-yl]methyl]cyclopropane-1-carbonitrile

C23H28F3N7O2 — CID 155270087

About 1-[[3-methyl-4-[[4-[3-(5-oxo-1,4-oxazepan-4-yl)propylamino]-5-(trifluoromethyl)-2-pyridinyl]amino]pyrazol-1-yl]methyl]cyclopropane-1-carbonitrile

1-[[3-methyl-4-[[4-[3-(5-oxo-1,4-oxazepan-4-yl)propylamino]-5-(trifluoromethyl)-2-pyridinyl]amino]pyrazol-1-yl]methyl]cyclopropane-1-carbonitrile (PubChem CID 155270087) has the molecular formula C23H28F3N7O2 and a molecular weight of 491.52 g/mol. Its IUPAC name is 1-[[3-methyl-4-[[4-[3-(5-oxo-1,4-oxazepan-4-yl)propylamino]-5-(trifluoromethyl)-2-pyridinyl]amino]pyrazol-1-yl]methyl]cyclopropane-1-carbonitrile.

Molecular Properties

• Compound Name: 1-[[3-methyl-4-[[4-[3-(5-oxo-1,4-oxazepan-4-yl)propylamino]-5-(trifluoromethyl)-2-pyridinyl]amino]pyrazol-1-yl]methyl]cyclopropane-1-carbonitrile
• PubChem CID: 155270087
• Molecular Formula: C23H28F3N7O2
• Molecular Weight: 491.52 g/mol
• Exact Mass: 491.23
• IUPAC Name: 1-[[3-methyl-4-[[4-[3-(5-oxo-1,4-oxazepan-4-yl)propylamino]-5-(trifluoromethyl)-2-pyridinyl]amino]pyrazol-1-yl]methyl]cyclopropane-1-carbonitrile
• SMILES: Cc1nn(CC2(C#N)CC2)cc1Nc1cc(NCCCN2CCOCCC2=O)c(C(F)(F)F)cn1
• InChI: InChI=1S/C23H28F3N7O2/c1-16-19(13-33(31-16)15-22(14-27)4-5-22)30-20-11-18(17(12-29-20)23(24,25)26)28-6-2-7-32-8-10-35-9-3-21(32)34/h11-13H,2-10,15H2,1H3,(H2,28,29,30)
• InChIKey: DWARNWCOHXUPGW-UHFFFAOYSA-N
• XLogP: 3.70
• TPSA: 108.10 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	491.52
LogP ≤ 5	3.70
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[[3-methyl-4-[[4-[3-(5-oxo-1,4-oxazepan-4-yl)propylamino]-5-(trifluoromethyl)-2-pyridinyl]amino]pyrazol-1-yl]methyl]cyclopropane-1-carbonitrile?

The IUPAC name of 1-[[3-methyl-4-[[4-[3-(5-oxo-1,4-oxazepan-4-yl)propylamino]-5-(trifluoromethyl)-2-pyridinyl]amino]pyrazol-1-yl]methyl]cyclopropane-1-carbonitrile (CID 155270087) is 1-[[3-methyl-4-[[4-[3-(5-oxo-1,4-oxazepan-4-yl)propylamino]-5-(trifluoromethyl)-2-pyridinyl]amino]pyrazol-1-yl]methyl]cyclopropane-1-carbonitrile.

What is the SMILES notation for 1-[[3-methyl-4-[[4-[3-(5-oxo-1,4-oxazepan-4-yl)propylamino]-5-(trifluoromethyl)-2-pyridinyl]amino]pyrazol-1-yl]methyl]cyclopropane-1-carbonitrile?

The canonical SMILES for 1-[[3-methyl-4-[[4-[3-(5-oxo-1,4-oxazepan-4-yl)propylamino]-5-(trifluoromethyl)-2-pyridinyl]amino]pyrazol-1-yl]methyl]cyclopropane-1-carbonitrile is Cc1nn(CC2(C#N)CC2)cc1Nc1cc(NCCCN2CCOCCC2=O)c(C(F)(F)F)cn1.

What is the InChIKey of 1-[[3-methyl-4-[[4-[3-(5-oxo-1,4-oxazepan-4-yl)propylamino]-5-(trifluoromethyl)-2-pyridinyl]amino]pyrazol-1-yl]methyl]cyclopropane-1-carbonitrile?

The InChIKey is DWARNWCOHXUPGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28F3N7O2/c1-16-19(13-33(31-16)15-22(14-27)4-5-22)30-20-11-18(17(12-29-20)23(24,25)26)28-6-2-7-32-8-10-35-9-3-21(32)34/h11-13H,2-10,15H2,1H3,(H2,28,29,30).

What are the key properties of 1-[[3-methyl-4-[[4-[3-(5-oxo-1,4-oxazepan-4-yl)propylamino]-5-(trifluoromethyl)-2-pyridinyl]amino]pyrazol-1-yl]methyl]cyclopropane-1-carbonitrile?

1-[[3-methyl-4-[[4-[3-(5-oxo-1,4-oxazepan-4-yl)propylamino]-5-(trifluoromethyl)-2-pyridinyl]amino]pyrazol-1-yl]methyl]cyclopropane-1-carbonitrile has a molecular weight of 491.52 g/mol, XLogP of 3.70, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[3-methyl-4-[[4-[3-(5-oxo-1,4-oxazepan-4-yl)propylamino]-5-(trifluoromethyl)-2-pyridinyl]amino]pyrazol-1-yl]methyl]cyclopropane-1-carbonitrile is sourced from PubChem (CID 155270087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).