1,4-oxazepan-4-yl-[5-(pyrazolo[1,5-a]pyrazine-3-carboximidoyl)-4-(2,2,2-trifluoroethylamino)-2-pyridinyl]methanone

C20H20F3N7O2 — CID 170083037

IUPAC1,4-oxazepan-4-yl-[5-(pyrazolo[1,5-a]pyrazine-3-carboximidoyl)-4-(2,2,2-trifluoroethylamino)-2-pyridinyl]methanone
SMILES[H]/N=C(/c1cnc(C(=O)N2CCCOCC2)cc1NCC(F)(F)F)c1cnn2ccncc12
InChIInChI=1S/C20H20F3N7O2/c21-20(22,23)12-27-15-8-16(19(31)29-3-1-6-32-7-5-29)26-9-13(15)18(24)14-10-28-30-4-2-25-11-17(14)30/h2,4,8-11,24H,1,3,5-7,12H2,(H,26,27)/b24-18-
InChIKeyRJDBVPWWKQGGFD-MOHJPFBDSA-N
MW447.42 g/mol
LogP2.38
Rot. Bonds5

About 1,4-oxazepan-4-yl-[5-(pyrazolo[1,5-a]pyrazine-3-carboximidoyl)-4-(2,2,2-trifluoroethylamino)-2-pyridinyl]methanone

1,4-oxazepan-4-yl-[5-(pyrazolo[1,5-a]pyrazine-3-carboximidoyl)-4-(2,2,2-trifluoroethylamino)-2-pyridinyl]methanone (PubChem CID 170083037) has the molecular formula C20H20F3N7O2 and a molecular weight of 447.42 g/mol. Its IUPAC name is 1,4-oxazepan-4-yl-[5-(pyrazolo[1,5-a]pyrazine-3-carboximidoyl)-4-(2,2,2-trifluoroethylamino)-2-pyridinyl]methanone.

Molecular Properties

Compound Name1,4-oxazepan-4-yl-[5-(pyrazolo[1,5-a]pyrazine-3-carboximidoyl)-4-(2,2,2-trifluoroethylamino)-2-pyridinyl]methanone
PubChem CID170083037
Molecular FormulaC20H20F3N7O2
Molecular Weight447.42 g/mol
Exact Mass447.16
IUPAC Name1,4-oxazepan-4-yl-[5-(pyrazolo[1,5-a]pyrazine-3-carboximidoyl)-4-(2,2,2-trifluoroethylamino)-2-pyridinyl]methanone
SMILES[H]/N=C(/c1cnc(C(=O)N2CCCOCC2)cc1NCC(F)(F)F)c1cnn2ccncc12
InChIInChI=1S/C20H20F3N7O2/c21-20(22,23)12-27-15-8-16(19(31)29-3-1-6-32-7-5-29)26-9-13(15)18(24)14-10-28-30-4-2-25-11-17(14)30/h2,4,8-11,24H,1,3,5-7,12H2,(H,26,27)/b24-18-
InChIKeyRJDBVPWWKQGGFD-MOHJPFBDSA-N
XLogP2.38
TPSA108.50 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.42
LogP ≤ 52.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,4-oxazepan-4-yl-[5-(pyrazolo[1,5-a]pyrazine-3-carboximidoyl)-4-(2,2,2-trifluoroethylamino)-2-pyridinyl]methanone?
The IUPAC name of 1,4-oxazepan-4-yl-[5-(pyrazolo[1,5-a]pyrazine-3-carboximidoyl)-4-(2,2,2-trifluoroethylamino)-2-pyridinyl]methanone (CID 170083037) is 1,4-oxazepan-4-yl-[5-(pyrazolo[1,5-a]pyrazine-3-carboximidoyl)-4-(2,2,2-trifluoroethylamino)-2-pyridinyl]methanone.
What is the SMILES notation for 1,4-oxazepan-4-yl-[5-(pyrazolo[1,5-a]pyrazine-3-carboximidoyl)-4-(2,2,2-trifluoroethylamino)-2-pyridinyl]methanone?
The canonical SMILES for 1,4-oxazepan-4-yl-[5-(pyrazolo[1,5-a]pyrazine-3-carboximidoyl)-4-(2,2,2-trifluoroethylamino)-2-pyridinyl]methanone is [H]/N=C(/c1cnc(C(=O)N2CCCOCC2)cc1NCC(F)(F)F)c1cnn2ccncc12.
What is the InChIKey of 1,4-oxazepan-4-yl-[5-(pyrazolo[1,5-a]pyrazine-3-carboximidoyl)-4-(2,2,2-trifluoroethylamino)-2-pyridinyl]methanone?
The InChIKey is RJDBVPWWKQGGFD-MOHJPFBDSA-N. The full InChI is InChI=1S/C20H20F3N7O2/c21-20(22,23)12-27-15-8-16(19(31)29-3-1-6-32-7-5-29)26-9-13(15)18(24)14-10-28-30-4-2-25-11-17(14)30/h2,4,8-11,24H,1,3,5-7,12H2,(H,26,27)/b24-18-.
What are the key properties of 1,4-oxazepan-4-yl-[5-(pyrazolo[1,5-a]pyrazine-3-carboximidoyl)-4-(2,2,2-trifluoroethylamino)-2-pyridinyl]methanone?
1,4-oxazepan-4-yl-[5-(pyrazolo[1,5-a]pyrazine-3-carboximidoyl)-4-(2,2,2-trifluoroethylamino)-2-pyridinyl]methanone has a molecular weight of 447.42 g/mol, XLogP of 2.38, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-oxazepan-4-yl-[5-(pyrazolo[1,5-a]pyrazine-3-carboximidoyl)-4-(2,2,2-trifluoroethylamino)-2-pyridinyl]methanone is sourced from PubChem (CID 170083037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).