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

C21H19F3N6O2 — CID 175135481

IUPAC1,3-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
SMILESO=C(c1cc2c(cn1)c(-c1c[nH]c3cnccc13)nn2CC(F)(F)F)C1CCCOCN1
InChIInChI=1S/C21H19F3N6O2/c22-21(23,24)10-30-18-6-16(20(31)15-2-1-5-32-11-28-15)26-8-14(18)19(29-30)13-7-27-17-9-25-4-3-12(13)17/h3-4,6-9,15,27-28H,1-2,5,10-11H2
InChIKeyLQJPPWXVTBUVNC-UHFFFAOYSA-N
MW444.42 g/mol
LogP3.45
Rot. Bonds4

About 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

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 (PubChem CID 175135481) has the molecular formula C21H19F3N6O2 and a molecular weight of 444.42 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1,3-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
PubChem CID175135481
Molecular FormulaC21H19F3N6O2
Molecular Weight444.42 g/mol
Exact Mass444.15
IUPAC Name1,3-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
SMILESO=C(c1cc2c(cn1)c(-c1c[nH]c3cnccc13)nn2CC(F)(F)F)C1CCCOCN1
InChIInChI=1S/C21H19F3N6O2/c22-21(23,24)10-30-18-6-16(20(31)15-2-1-5-32-11-28-15)26-8-14(18)19(29-30)13-7-27-17-9-25-4-3-12(13)17/h3-4,6-9,15,27-28H,1-2,5,10-11H2
InChIKeyLQJPPWXVTBUVNC-UHFFFAOYSA-N
XLogP3.45
TPSA97.72 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.42
LogP ≤ 53.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

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
3-(1H-indol-3-yl)-1-(2,2,2-trifluoroethyl)pyrazolo[4,3-c]pyridine-6-carbaldehyde
CID 156901809
(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
[3-(8-fluoro-1H-1,4-diazonin-2-yl)-1-(2,2,2-trifluoroethyl)pyrazolo[4,3-c]pyridin-6-yl]-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)methanone
CID 162493826
[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
1-[2-[6-[azepan-1-yl(hydroxy)methyl]-1-(2,2,2-trifluoroethyl)pyrazolo[4,3-c]pyridin-3-yl]-1H-1,4-diazonin-8-yl]propan-1-one
CID 163820143
2-[6-[azepan-1-yl(hydroxy)methyl]-1-(2,2,2-trifluoroethyl)pyrazolo[4,3-c]pyridin-3-yl]-N-methyl-1H-1,4-diazonine-8-carboxamide
CID 166880502
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
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-[(2-iodophenyl)methyl]-1-(2,2,2-trifluoroethyl)pyrazolo[4,3-c]pyridin-6-yl]-(1,4-oxazepan-4-yl)methanone
CID 163921764
3-(1-benzofuran-3-yl)-N-ethyl-N-[(2-ethyl-2-hydroxy-3-methylcyclopentyl)methyl]-1-(2,2,2-trifluoroethyl)pyrazolo[4,3-c]pyridine-6-carboxamide
CID 166880497
(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)-[3-(3H-inden-1-yl)-1-(2,2,2-trifluoroethyl)pyrazolo[4,3-c]pyridin-6-yl]methanone
CID 163441683

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is O=C(c1cc2c(cn1)c(-c1c[nH]c3cnccc13)nn2CC(F)(F)F)C1CCCOCN1.
What is the InChIKey of 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?
The InChIKey is LQJPPWXVTBUVNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19F3N6O2/c22-21(23,24)10-30-18-6-16(20(31)15-2-1-5-32-11-28-15)26-8-14(18)19(29-30)13-7-27-17-9-25-4-3-12(13)17/h3-4,6-9,15,27-28H,1-2,5,10-11H2.
What are the key properties of 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?
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 has a molecular weight of 444.42 g/mol, XLogP of 3.45, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 175135481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).