2-[1-benzoyl-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile;2,2,2-trifluoroacetic acid

C23H18F3N7O3 — CID 66824299

IUPAC2-[1-benzoyl-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile;2,2,2-trifluoroacetic acid
SMILESN#CCC1(n2cc(-c3ncnc4[nH]ccc34)cn2)CN(C(=O)c2ccccc2)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C21H17N7O.C2HF3O2/c22-8-7-21(12-27(13-21)20(29)15-4-2-1-3-5-15)28-11-16(10-26-28)18-17-6-9-23-19(17)25-14-24-18;3-2(4,5)1(6)7/h1-6,9-11,14H,7,12-13H2,(H,23,24,25);(H,6,7)
InChIKeyOXBJGTWSUAKUAO-UHFFFAOYSA-N
MW497.44 g/mol
LogP3.22
Rot. Bonds4

About 2-[1-benzoyl-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile;2,2,2-trifluoroacetic acid

2-[1-benzoyl-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile;2,2,2-trifluoroacetic acid (PubChem CID 66824299) has the molecular formula C23H18F3N7O3 and a molecular weight of 497.44 g/mol. Its IUPAC name is 2-[1-benzoyl-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-[1-benzoyl-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile;2,2,2-trifluoroacetic acid
PubChem CID66824299
Molecular FormulaC23H18F3N7O3
Molecular Weight497.44 g/mol
Exact Mass497.14
IUPAC Name2-[1-benzoyl-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile;2,2,2-trifluoroacetic acid
SMILESN#CCC1(n2cc(-c3ncnc4[nH]ccc34)cn2)CN(C(=O)c2ccccc2)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C21H17N7O.C2HF3O2/c22-8-7-21(12-27(13-21)20(29)15-4-2-1-3-5-15)28-11-16(10-26-28)18-17-6-9-23-19(17)25-14-24-18;3-2(4,5)1(6)7/h1-6,9-11,14H,7,12-13H2,(H,23,24,25);(H,6,7)
InChIKeyOXBJGTWSUAKUAO-UHFFFAOYSA-N
XLogP3.22
TPSA140.79 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.44
LogP ≤ 53.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 2-[1-benzoyl-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile;2,2,2-trifluoroacetic acid with MolForge

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Related Compounds

2-[1-[1-(4-phenylbenzoyl)piperidin-4-yl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile
CID 53380758
2-[1-(3-methoxypropanoyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile
CID 177254063
2-[3-(cyanomethyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-1-yl]sulfonylacetic acid
CID 129132375
4-[3-(cyanomethyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-1-yl]-N-(1,1,1-trifluoropropan-2-yl)benzamide
CID 71143548
2-[1-[1-(2-fluorobenzoyl)piperidin-4-yl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile
CID 53380345
2-[1-[1-(3,5-dichlorobenzoyl)piperidin-4-yl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile
CID 53379963
1-[3-(cyanomethyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-1-yl]ethanesulfinic acid
CID 155210813
2-[2,2-dideuterio-1-ethylsulfonyl-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile
CID 73296779
2-[1-[1-(3-fluoro-4-methylbenzoyl)piperidin-4-yl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile
CID 53380249
2-[4-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]piperidin-4-yl]acetonitrile
CID 57478053
dihydroxy(oxo)phosphanium;2-[1-ethylsulfonyl-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile
CID 67017228
2-[3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]-1-[1-[4-(trifluoromethyl)-1,3-thiazole-2-carbonyl]piperidin-4-yl]azetidin-3-yl]acetonitrile
CID 58431379

Frequently Asked Questions

What is the IUPAC name of 2-[1-benzoyl-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-[1-benzoyl-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile;2,2,2-trifluoroacetic acid (CID 66824299) is 2-[1-benzoyl-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-[1-benzoyl-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-[1-benzoyl-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile;2,2,2-trifluoroacetic acid is N#CCC1(n2cc(-c3ncnc4[nH]ccc34)cn2)CN(C(=O)c2ccccc2)C1.O=C(O)C(F)(F)F.
What is the InChIKey of 2-[1-benzoyl-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile;2,2,2-trifluoroacetic acid?
The InChIKey is OXBJGTWSUAKUAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17N7O.C2HF3O2/c22-8-7-21(12-27(13-21)20(29)15-4-2-1-3-5-15)28-11-16(10-26-28)18-17-6-9-23-19(17)25-14-24-18;3-2(4,5)1(6)7/h1-6,9-11,14H,7,12-13H2,(H,23,24,25);(H,6,7).
What are the key properties of 2-[1-benzoyl-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile;2,2,2-trifluoroacetic acid?
2-[1-benzoyl-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile;2,2,2-trifluoroacetic acid has a molecular weight of 497.44 g/mol, XLogP of 3.22, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-benzoyl-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 66824299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).