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

IUPAC1-[[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
SMILESCc1nn(CC2(C#N)CC2)cc1Nc1cc(NCCCN2CCOCCC2=O)c(C(F)(F)F)cn1
InChIInChI=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)
InChIKeyDWARNWCOHXUPGW-UHFFFAOYSA-N
MW491.52 g/mol
LogP3.70
Rot. Bonds9

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 Name1-[[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 CID155270087
Molecular FormulaC23H28F3N7O2
Molecular Weight491.52 g/mol
Exact Mass491.23
IUPAC Name1-[[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
SMILESCc1nn(CC2(C#N)CC2)cc1Nc1cc(NCCCN2CCOCCC2=O)c(C(F)(F)F)cn1
InChIInChI=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)
InChIKeyDWARNWCOHXUPGW-UHFFFAOYSA-N
XLogP3.70
TPSA108.10 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.52
LogP ≤ 53.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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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).