4-[3-[[2-[[1-[2-(dimethylamino)ethyl]-3-methylpyrazol-4-yl]amino]-5-(trifluoromethyl)-4-pyridinyl]amino]propyl]-1,4-oxazepan-5-one

C22H32F3N7O2 — CID 155270120

IUPAC4-[3-[[2-[[1-[2-(dimethylamino)ethyl]-3-methylpyrazol-4-yl]amino]-5-(trifluoromethyl)-4-pyridinyl]amino]propyl]-1,4-oxazepan-5-one
SMILESCc1nn(CCN(C)C)cc1Nc1cc(NCCCN2CCOCCC2=O)c(C(F)(F)F)cn1
InChIInChI=1S/C22H32F3N7O2/c1-16-19(15-32(29-16)9-8-30(2)3)28-20-13-18(17(14-27-20)22(23,24)25)26-6-4-7-31-10-12-34-11-5-21(31)33/h13-15H,4-12H2,1-3H3,(H2,26,27,28)
InChIKeyJHYKRDNONGCYKH-UHFFFAOYSA-N
MW483.54 g/mol
LogP2.96
Rot. Bonds10

About 4-[3-[[2-[[1-[2-(dimethylamino)ethyl]-3-methylpyrazol-4-yl]amino]-5-(trifluoromethyl)-4-pyridinyl]amino]propyl]-1,4-oxazepan-5-one

4-[3-[[2-[[1-[2-(dimethylamino)ethyl]-3-methylpyrazol-4-yl]amino]-5-(trifluoromethyl)-4-pyridinyl]amino]propyl]-1,4-oxazepan-5-one (PubChem CID 155270120) has the molecular formula C22H32F3N7O2 and a molecular weight of 483.54 g/mol. Its IUPAC name is 4-[3-[[2-[[1-[2-(dimethylamino)ethyl]-3-methylpyrazol-4-yl]amino]-5-(trifluoromethyl)-4-pyridinyl]amino]propyl]-1,4-oxazepan-5-one.

Molecular Properties

Compound Name4-[3-[[2-[[1-[2-(dimethylamino)ethyl]-3-methylpyrazol-4-yl]amino]-5-(trifluoromethyl)-4-pyridinyl]amino]propyl]-1,4-oxazepan-5-one
PubChem CID155270120
Molecular FormulaC22H32F3N7O2
Molecular Weight483.54 g/mol
Exact Mass483.26
IUPAC Name4-[3-[[2-[[1-[2-(dimethylamino)ethyl]-3-methylpyrazol-4-yl]amino]-5-(trifluoromethyl)-4-pyridinyl]amino]propyl]-1,4-oxazepan-5-one
SMILESCc1nn(CCN(C)C)cc1Nc1cc(NCCCN2CCOCCC2=O)c(C(F)(F)F)cn1
InChIInChI=1S/C22H32F3N7O2/c1-16-19(15-32(29-16)9-8-30(2)3)28-20-13-18(17(14-27-20)22(23,24)25)26-6-4-7-31-10-12-34-11-5-21(31)33/h13-15H,4-12H2,1-3H3,(H2,26,27,28)
InChIKeyJHYKRDNONGCYKH-UHFFFAOYSA-N
XLogP2.96
TPSA87.55 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.54
LogP ≤ 52.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[[2-[[1-[2-(dimethylamino)ethyl]-3-methylpyrazol-4-yl]amino]-5-(trifluoromethyl)-4-pyridinyl]amino]propyl]-1,4-oxazepan-5-one?
The IUPAC name of 4-[3-[[2-[[1-[2-(dimethylamino)ethyl]-3-methylpyrazol-4-yl]amino]-5-(trifluoromethyl)-4-pyridinyl]amino]propyl]-1,4-oxazepan-5-one (CID 155270120) is 4-[3-[[2-[[1-[2-(dimethylamino)ethyl]-3-methylpyrazol-4-yl]amino]-5-(trifluoromethyl)-4-pyridinyl]amino]propyl]-1,4-oxazepan-5-one.
What is the SMILES notation for 4-[3-[[2-[[1-[2-(dimethylamino)ethyl]-3-methylpyrazol-4-yl]amino]-5-(trifluoromethyl)-4-pyridinyl]amino]propyl]-1,4-oxazepan-5-one?
The canonical SMILES for 4-[3-[[2-[[1-[2-(dimethylamino)ethyl]-3-methylpyrazol-4-yl]amino]-5-(trifluoromethyl)-4-pyridinyl]amino]propyl]-1,4-oxazepan-5-one is Cc1nn(CCN(C)C)cc1Nc1cc(NCCCN2CCOCCC2=O)c(C(F)(F)F)cn1.
What is the InChIKey of 4-[3-[[2-[[1-[2-(dimethylamino)ethyl]-3-methylpyrazol-4-yl]amino]-5-(trifluoromethyl)-4-pyridinyl]amino]propyl]-1,4-oxazepan-5-one?
The InChIKey is JHYKRDNONGCYKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32F3N7O2/c1-16-19(15-32(29-16)9-8-30(2)3)28-20-13-18(17(14-27-20)22(23,24)25)26-6-4-7-31-10-12-34-11-5-21(31)33/h13-15H,4-12H2,1-3H3,(H2,26,27,28).
What are the key properties of 4-[3-[[2-[[1-[2-(dimethylamino)ethyl]-3-methylpyrazol-4-yl]amino]-5-(trifluoromethyl)-4-pyridinyl]amino]propyl]-1,4-oxazepan-5-one?
4-[3-[[2-[[1-[2-(dimethylamino)ethyl]-3-methylpyrazol-4-yl]amino]-5-(trifluoromethyl)-4-pyridinyl]amino]propyl]-1,4-oxazepan-5-one has a molecular weight of 483.54 g/mol, XLogP of 2.96, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[[2-[[1-[2-(dimethylamino)ethyl]-3-methylpyrazol-4-yl]amino]-5-(trifluoromethyl)-4-pyridinyl]amino]propyl]-1,4-oxazepan-5-one is sourced from PubChem (CID 155270120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).