[4-[3-[4-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]azetidin-1-yl]piperidin-1-yl]-[6-(trifluoromethyl)pyrazin-2-yl]methanone

C24H22F4N8O — CID 71205901

IUPAC[4-[3-[4-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]azetidin-1-yl]piperidin-1-yl]-[6-(trifluoromethyl)pyrazin-2-yl]methanone
SMILESO=C(c1cncc(C(F)(F)F)n1)N1CCC(N2CC(n3cc(-c4c(F)cnc5[nH]ccc45)cn3)C2)CC1
InChIInChI=1S/C24H22F4N8O/c25-18-8-31-22-17(1-4-30-22)21(18)14-7-32-36(11-14)16-12-35(13-16)15-2-5-34(6-3-15)23(37)19-9-29-10-20(33-19)24(26,27)28/h1,4,7-11,15-16H,2-3,5-6,12-13H2,(H,30,31)
InChIKeyVTYVFLRYAAGCNJ-UHFFFAOYSA-N
MW514.49 g/mol
LogP3.54
Rot. Bonds4

About [4-[3-[4-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]azetidin-1-yl]piperidin-1-yl]-[6-(trifluoromethyl)pyrazin-2-yl]methanone

[4-[3-[4-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]azetidin-1-yl]piperidin-1-yl]-[6-(trifluoromethyl)pyrazin-2-yl]methanone (PubChem CID 71205901) has the molecular formula C24H22F4N8O and a molecular weight of 514.49 g/mol. Its IUPAC name is [4-[3-[4-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]azetidin-1-yl]piperidin-1-yl]-[6-(trifluoromethyl)pyrazin-2-yl]methanone.

Molecular Properties

Compound Name[4-[3-[4-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]azetidin-1-yl]piperidin-1-yl]-[6-(trifluoromethyl)pyrazin-2-yl]methanone
PubChem CID71205901
Molecular FormulaC24H22F4N8O
Molecular Weight514.49 g/mol
Exact Mass514.19
IUPAC Name[4-[3-[4-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]azetidin-1-yl]piperidin-1-yl]-[6-(trifluoromethyl)pyrazin-2-yl]methanone
SMILESO=C(c1cncc(C(F)(F)F)n1)N1CCC(N2CC(n3cc(-c4c(F)cnc5[nH]ccc45)cn3)C2)CC1
InChIInChI=1S/C24H22F4N8O/c25-18-8-31-22-17(1-4-30-22)21(18)14-7-32-36(11-14)16-12-35(13-16)15-2-5-34(6-3-15)23(37)19-9-29-10-20(33-19)24(26,27)28/h1,4,7-11,15-16H,2-3,5-6,12-13H2,(H,30,31)
InChIKeyVTYVFLRYAAGCNJ-UHFFFAOYSA-N
XLogP3.54
TPSA95.83 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.49
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze [4-[3-[4-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]azetidin-1-yl]piperidin-1-yl]-[6-(trifluoromethyl)pyrazin-2-yl]methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [4-[3-[4-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]azetidin-1-yl]piperidin-1-yl]-[6-(trifluoromethyl)pyrazin-2-yl]methanone?
The IUPAC name of [4-[3-[4-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]azetidin-1-yl]piperidin-1-yl]-[6-(trifluoromethyl)pyrazin-2-yl]methanone (CID 71205901) is [4-[3-[4-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]azetidin-1-yl]piperidin-1-yl]-[6-(trifluoromethyl)pyrazin-2-yl]methanone.
What is the SMILES notation for [4-[3-[4-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]azetidin-1-yl]piperidin-1-yl]-[6-(trifluoromethyl)pyrazin-2-yl]methanone?
The canonical SMILES for [4-[3-[4-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]azetidin-1-yl]piperidin-1-yl]-[6-(trifluoromethyl)pyrazin-2-yl]methanone is O=C(c1cncc(C(F)(F)F)n1)N1CCC(N2CC(n3cc(-c4c(F)cnc5[nH]ccc45)cn3)C2)CC1.
What is the InChIKey of [4-[3-[4-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]azetidin-1-yl]piperidin-1-yl]-[6-(trifluoromethyl)pyrazin-2-yl]methanone?
The InChIKey is VTYVFLRYAAGCNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22F4N8O/c25-18-8-31-22-17(1-4-30-22)21(18)14-7-32-36(11-14)16-12-35(13-16)15-2-5-34(6-3-15)23(37)19-9-29-10-20(33-19)24(26,27)28/h1,4,7-11,15-16H,2-3,5-6,12-13H2,(H,30,31).
What are the key properties of [4-[3-[4-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]azetidin-1-yl]piperidin-1-yl]-[6-(trifluoromethyl)pyrazin-2-yl]methanone?
[4-[3-[4-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]azetidin-1-yl]piperidin-1-yl]-[6-(trifluoromethyl)pyrazin-2-yl]methanone has a molecular weight of 514.49 g/mol, XLogP of 3.54, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[3-[4-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]azetidin-1-yl]piperidin-1-yl]-[6-(trifluoromethyl)pyrazin-2-yl]methanone is sourced from PubChem (CID 71205901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).