1,4-oxazepan-4-yl-[3-pyrazolo[1,5-a]pyrazin-3-yl-1-(2,2,2-trifluoroethyl)pyrazolo[4,3-c]pyridin-6-yl]methanone

C20H18F3N7O2 — CID 151006578

IUPAC1,4-oxazepan-4-yl-[3-pyrazolo[1,5-a]pyrazin-3-yl-1-(2,2,2-trifluoroethyl)pyrazolo[4,3-c]pyridin-6-yl]methanone
SMILESO=C(c1cc2c(cn1)c(-c1cnn3ccncc13)nn2CC(F)(F)F)N1CCCOCC1
InChIInChI=1S/C20H18F3N7O2/c21-20(22,23)12-30-16-8-15(19(31)28-3-1-6-32-7-5-28)25-9-13(16)18(27-30)14-10-26-29-4-2-24-11-17(14)29/h2,4,8-11H,1,3,5-7,12H2
InChIKeyLVFBLHXPCVHMAN-UHFFFAOYSA-N
MW445.41 g/mol
LogP2.57
Rot. Bonds3

About 1,4-oxazepan-4-yl-[3-pyrazolo[1,5-a]pyrazin-3-yl-1-(2,2,2-trifluoroethyl)pyrazolo[4,3-c]pyridin-6-yl]methanone

1,4-oxazepan-4-yl-[3-pyrazolo[1,5-a]pyrazin-3-yl-1-(2,2,2-trifluoroethyl)pyrazolo[4,3-c]pyridin-6-yl]methanone (PubChem CID 151006578) has the molecular formula C20H18F3N7O2 and a molecular weight of 445.41 g/mol. Its IUPAC name is 1,4-oxazepan-4-yl-[3-pyrazolo[1,5-a]pyrazin-3-yl-1-(2,2,2-trifluoroethyl)pyrazolo[4,3-c]pyridin-6-yl]methanone.

Molecular Properties

Compound Name1,4-oxazepan-4-yl-[3-pyrazolo[1,5-a]pyrazin-3-yl-1-(2,2,2-trifluoroethyl)pyrazolo[4,3-c]pyridin-6-yl]methanone
PubChem CID151006578
Molecular FormulaC20H18F3N7O2
Molecular Weight445.41 g/mol
Exact Mass445.15
IUPAC Name1,4-oxazepan-4-yl-[3-pyrazolo[1,5-a]pyrazin-3-yl-1-(2,2,2-trifluoroethyl)pyrazolo[4,3-c]pyridin-6-yl]methanone
SMILESO=C(c1cc2c(cn1)c(-c1cnn3ccncc13)nn2CC(F)(F)F)N1CCCOCC1
InChIInChI=1S/C20H18F3N7O2/c21-20(22,23)12-30-16-8-15(19(31)28-3-1-6-32-7-5-28)25-9-13(16)18(27-30)14-10-26-29-4-2-24-11-17(14)29/h2,4,8-11H,1,3,5-7,12H2
InChIKeyLVFBLHXPCVHMAN-UHFFFAOYSA-N
XLogP2.57
TPSA90.44 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.41
LogP ≤ 52.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

(4-hydroxypiperidin-1-yl)-[3-pyrazolo[1,5-a]pyridin-3-yl-1-(2,2,2-trifluoroethyl)pyrazolo[4,3-c]pyridin-6-yl]methanone
CID 151823894
1,4-oxazepan-4-yl-[1-(2,2,2-trifluoroethyl)-3-[2-(trimethyl-λ4-sulfanyl)ethynyl]pyrazolo[4,3-c]pyridin-6-yl]methanone
CID 166880575
[3-(1-benzofuran-3-yl)-1-(2,2,2-trifluoroethyl)pyrazolo[4,3-c]pyridin-6-yl]-(6,6-dideuterio-1,4-oxazepan-4-yl)methanone
CID 151732009
[3-[(2-iodophenyl)methyl]-1-(2,2,2-trifluoroethyl)pyrazolo[4,3-c]pyridin-6-yl]-(1,4-oxazepan-4-yl)methanone
CID 163921764
[3-[(2-chlorophenyl)methyl]-1-(2,2,2-trifluoroethyl)pyrazolo[4,3-c]pyridin-6-yl]-(1,4-oxazepan-4-yl)methanone
CID 163860630
[3-[(3-fluorophenyl)methyl]-1-(2,2,2-trifluoroethyl)pyrazolo[4,3-c]pyridin-6-yl]-(1,4-oxazepan-4-yl)methanone
CID 163529953
1,4-oxazepan-4-yl-[5-(pyrazolo[1,5-a]pyrazine-3-carboximidoyl)-4-(2,2,2-trifluoroethylamino)-2-pyridinyl]methanone
CID 170083037
[3-(6-fluorobenzimidazol-1-yl)-1-(2,2,2-trifluoroethyl)pyrazolo[4,3-c]pyridin-6-yl]-(1,4-oxazepan-4-yl)methanone
CID 151596194
1,3-oxazepan-4-yl-[3-(1H-pyrrolo[2,3-c]pyridin-3-yl)-1-(2,2,2-trifluoroethyl)pyrazolo[4,3-c]pyridin-6-yl]methanone
CID 175135481
[3-(3a,7a-dihydro-1-benzofuran-3-yl)-1-(2,2,2-trifluoroethyl)pyrazolo[4,3-c]pyridin-6-yl]-(4-fluoropiperidin-1-yl)methanone
CID 162493723
[3-(6,8-difluoroimidazo[1,2-a]pyridin-3-yl)-1-(2,2,2-trifluoroethyl)pyrazolo[4,3-c]pyridin-6-yl]-(4-hydroxyazepan-1-yl)methanone
CID 151059996
N-ethyl-N-[(3-methylcyclopentyl)methyl]-3-pyrazolo[1,5-a]pyridin-3-yl-1-(2,2,2-trifluoroethyl)pyrazolo[4,3-c]pyridine-6-carboxamide
CID 166880548

Frequently Asked Questions

What is the IUPAC name of 1,4-oxazepan-4-yl-[3-pyrazolo[1,5-a]pyrazin-3-yl-1-(2,2,2-trifluoroethyl)pyrazolo[4,3-c]pyridin-6-yl]methanone?
The IUPAC name of 1,4-oxazepan-4-yl-[3-pyrazolo[1,5-a]pyrazin-3-yl-1-(2,2,2-trifluoroethyl)pyrazolo[4,3-c]pyridin-6-yl]methanone (CID 151006578) is 1,4-oxazepan-4-yl-[3-pyrazolo[1,5-a]pyrazin-3-yl-1-(2,2,2-trifluoroethyl)pyrazolo[4,3-c]pyridin-6-yl]methanone.
What is the SMILES notation for 1,4-oxazepan-4-yl-[3-pyrazolo[1,5-a]pyrazin-3-yl-1-(2,2,2-trifluoroethyl)pyrazolo[4,3-c]pyridin-6-yl]methanone?
The canonical SMILES for 1,4-oxazepan-4-yl-[3-pyrazolo[1,5-a]pyrazin-3-yl-1-(2,2,2-trifluoroethyl)pyrazolo[4,3-c]pyridin-6-yl]methanone is O=C(c1cc2c(cn1)c(-c1cnn3ccncc13)nn2CC(F)(F)F)N1CCCOCC1.
What is the InChIKey of 1,4-oxazepan-4-yl-[3-pyrazolo[1,5-a]pyrazin-3-yl-1-(2,2,2-trifluoroethyl)pyrazolo[4,3-c]pyridin-6-yl]methanone?
The InChIKey is LVFBLHXPCVHMAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18F3N7O2/c21-20(22,23)12-30-16-8-15(19(31)28-3-1-6-32-7-5-28)25-9-13(16)18(27-30)14-10-26-29-4-2-24-11-17(14)29/h2,4,8-11H,1,3,5-7,12H2.
What are the key properties of 1,4-oxazepan-4-yl-[3-pyrazolo[1,5-a]pyrazin-3-yl-1-(2,2,2-trifluoroethyl)pyrazolo[4,3-c]pyridin-6-yl]methanone?
1,4-oxazepan-4-yl-[3-pyrazolo[1,5-a]pyrazin-3-yl-1-(2,2,2-trifluoroethyl)pyrazolo[4,3-c]pyridin-6-yl]methanone has a molecular weight of 445.41 g/mol, XLogP of 2.57, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-oxazepan-4-yl-[3-pyrazolo[1,5-a]pyrazin-3-yl-1-(2,2,2-trifluoroethyl)pyrazolo[4,3-c]pyridin-6-yl]methanone is sourced from PubChem (CID 151006578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).