4-methoxy-3-[(1-pyrazolo[1,5-a]pyrazin-3-ylazetidin-3-yl)amino]-N-[5-(trifluoromethyl)-3-pyridinyl]benzamide

C23H20F3N7O2 — CID 174174775

IUPAC4-methoxy-3-[(1-pyrazolo[1,5-a]pyrazin-3-ylazetidin-3-yl)amino]-N-[5-(trifluoromethyl)-3-pyridinyl]benzamide
SMILESCOc1ccc(C(=O)Nc2cncc(C(F)(F)F)c2)cc1NC1CN(c2cnn3ccncc23)C1
InChIInChI=1S/C23H20F3N7O2/c1-35-21-3-2-14(22(34)31-16-7-15(8-28-9-16)23(24,25)26)6-18(21)30-17-12-32(13-17)19-11-29-33-5-4-27-10-20(19)33/h2-11,17,30H,12-13H2,1H3,(H,31,34)
InChIKeyLLSVJSUFWXKGIO-UHFFFAOYSA-N
MW483.45 g/mol
LogP3.70
Rot. Bonds6

About 4-methoxy-3-[(1-pyrazolo[1,5-a]pyrazin-3-ylazetidin-3-yl)amino]-N-[5-(trifluoromethyl)-3-pyridinyl]benzamide

4-methoxy-3-[(1-pyrazolo[1,5-a]pyrazin-3-ylazetidin-3-yl)amino]-N-[5-(trifluoromethyl)-3-pyridinyl]benzamide (PubChem CID 174174775) has the molecular formula C23H20F3N7O2 and a molecular weight of 483.45 g/mol. Its IUPAC name is 4-methoxy-3-[(1-pyrazolo[1,5-a]pyrazin-3-ylazetidin-3-yl)amino]-N-[5-(trifluoromethyl)-3-pyridinyl]benzamide.

Molecular Properties

Compound Name4-methoxy-3-[(1-pyrazolo[1,5-a]pyrazin-3-ylazetidin-3-yl)amino]-N-[5-(trifluoromethyl)-3-pyridinyl]benzamide
PubChem CID174174775
Molecular FormulaC23H20F3N7O2
Molecular Weight483.45 g/mol
Exact Mass483.16
IUPAC Name4-methoxy-3-[(1-pyrazolo[1,5-a]pyrazin-3-ylazetidin-3-yl)amino]-N-[5-(trifluoromethyl)-3-pyridinyl]benzamide
SMILESCOc1ccc(C(=O)Nc2cncc(C(F)(F)F)c2)cc1NC1CN(c2cnn3ccncc23)C1
InChIInChI=1S/C23H20F3N7O2/c1-35-21-3-2-14(22(34)31-16-7-15(8-28-9-16)23(24,25)26)6-18(21)30-17-12-32(13-17)19-11-29-33-5-4-27-10-20(19)33/h2-11,17,30H,12-13H2,1H3,(H,31,34)
InChIKeyLLSVJSUFWXKGIO-UHFFFAOYSA-N
XLogP3.70
TPSA96.68 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.45
LogP ≤ 53.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-methoxy-3-[(1-pyrazolo[1,5-a]pyrazin-3-ylazetidin-3-yl)amino]-N-[5-(trifluoromethyl)-3-pyridinyl]benzamide?
The IUPAC name of 4-methoxy-3-[(1-pyrazolo[1,5-a]pyrazin-3-ylazetidin-3-yl)amino]-N-[5-(trifluoromethyl)-3-pyridinyl]benzamide (CID 174174775) is 4-methoxy-3-[(1-pyrazolo[1,5-a]pyrazin-3-ylazetidin-3-yl)amino]-N-[5-(trifluoromethyl)-3-pyridinyl]benzamide.
What is the SMILES notation for 4-methoxy-3-[(1-pyrazolo[1,5-a]pyrazin-3-ylazetidin-3-yl)amino]-N-[5-(trifluoromethyl)-3-pyridinyl]benzamide?
The canonical SMILES for 4-methoxy-3-[(1-pyrazolo[1,5-a]pyrazin-3-ylazetidin-3-yl)amino]-N-[5-(trifluoromethyl)-3-pyridinyl]benzamide is COc1ccc(C(=O)Nc2cncc(C(F)(F)F)c2)cc1NC1CN(c2cnn3ccncc23)C1.
What is the InChIKey of 4-methoxy-3-[(1-pyrazolo[1,5-a]pyrazin-3-ylazetidin-3-yl)amino]-N-[5-(trifluoromethyl)-3-pyridinyl]benzamide?
The InChIKey is LLSVJSUFWXKGIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20F3N7O2/c1-35-21-3-2-14(22(34)31-16-7-15(8-28-9-16)23(24,25)26)6-18(21)30-17-12-32(13-17)19-11-29-33-5-4-27-10-20(19)33/h2-11,17,30H,12-13H2,1H3,(H,31,34).
What are the key properties of 4-methoxy-3-[(1-pyrazolo[1,5-a]pyrazin-3-ylazetidin-3-yl)amino]-N-[5-(trifluoromethyl)-3-pyridinyl]benzamide?
4-methoxy-3-[(1-pyrazolo[1,5-a]pyrazin-3-ylazetidin-3-yl)amino]-N-[5-(trifluoromethyl)-3-pyridinyl]benzamide has a molecular weight of 483.45 g/mol, XLogP of 3.70, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-3-[(1-pyrazolo[1,5-a]pyrazin-3-ylazetidin-3-yl)amino]-N-[5-(trifluoromethyl)-3-pyridinyl]benzamide is sourced from PubChem (CID 174174775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).