7-[1-[1-(2,4-difluorophenyl)pyrazol-4-yl]propyl]-5-[2-(trifluoromethyl)pyrimidin-5-yl]pyrrolo[2,3-d]pyrimidin-4-amine

C23H17F5N8 — CID 134518596

IUPAC7-[1-[1-(2,4-difluorophenyl)pyrazol-4-yl]propyl]-5-[2-(trifluoromethyl)pyrimidin-5-yl]pyrrolo[2,3-d]pyrimidin-4-amine
SMILESCCC(c1cnn(-c2ccc(F)cc2F)c1)n1cc(-c2cnc(C(F)(F)F)nc2)c2c(N)ncnc21
InChIInChI=1S/C23H17F5N8/c1-2-17(13-8-34-36(9-13)18-4-3-14(24)5-16(18)25)35-10-15(19-20(29)32-11-33-21(19)35)12-6-30-22(31-7-12)23(26,27)28/h3-11,17H,2H2,1H3,(H2,29,32,33)
InChIKeyXHUYQJBBYHJSSB-UHFFFAOYSA-N
MW500.44 g/mol
LogP4.95
Rot. Bonds5

About 7-[1-[1-(2,4-difluorophenyl)pyrazol-4-yl]propyl]-5-[2-(trifluoromethyl)pyrimidin-5-yl]pyrrolo[2,3-d]pyrimidin-4-amine

7-[1-[1-(2,4-difluorophenyl)pyrazol-4-yl]propyl]-5-[2-(trifluoromethyl)pyrimidin-5-yl]pyrrolo[2,3-d]pyrimidin-4-amine (PubChem CID 134518596) has the molecular formula C23H17F5N8 and a molecular weight of 500.44 g/mol. Its IUPAC name is 7-[1-[1-(2,4-difluorophenyl)pyrazol-4-yl]propyl]-5-[2-(trifluoromethyl)pyrimidin-5-yl]pyrrolo[2,3-d]pyrimidin-4-amine.

Molecular Properties

Compound Name7-[1-[1-(2,4-difluorophenyl)pyrazol-4-yl]propyl]-5-[2-(trifluoromethyl)pyrimidin-5-yl]pyrrolo[2,3-d]pyrimidin-4-amine
PubChem CID134518596
Molecular FormulaC23H17F5N8
Molecular Weight500.44 g/mol
Exact Mass500.15
IUPAC Name7-[1-[1-(2,4-difluorophenyl)pyrazol-4-yl]propyl]-5-[2-(trifluoromethyl)pyrimidin-5-yl]pyrrolo[2,3-d]pyrimidin-4-amine
SMILESCCC(c1cnn(-c2ccc(F)cc2F)c1)n1cc(-c2cnc(C(F)(F)F)nc2)c2c(N)ncnc21
InChIInChI=1S/C23H17F5N8/c1-2-17(13-8-34-36(9-13)18-4-3-14(24)5-16(18)25)35-10-15(19-20(29)32-11-33-21(19)35)12-6-30-22(31-7-12)23(26,27)28/h3-11,17H,2H2,1H3,(H2,29,32,33)
InChIKeyXHUYQJBBYHJSSB-UHFFFAOYSA-N
XLogP4.95
TPSA100.33 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.44
LogP ≤ 54.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

7-[(1S)-1-[1-(2,4-difluorophenyl)triazol-4-yl]propyl]-5-(5-fluoro-6-methoxy-3-pyridinyl)pyrrolo[2,3-d]pyrimidin-4-amine
CID 134518581
7-[1-[1-(2,4-difluorophenyl)triazol-4-yl]propyl]-5-(5-fluoro-2-methoxy-3-pyridinyl)pyrrolo[2,3-d]pyrimidin-4-amine
CID 134518594
4-[(2R)-butan-2-yl]-1-(2,4-difluorophenyl)pyrazole
CID 148643354
7-[1-(2-fluorophenyl)imino-2-hydrazinylidenepentan-3-yl]-5-[2-(trifluoromethyl)pyrimidin-5-yl]pyrrolo[2,3-d]pyrimidin-4-amine
CID 148565372
4-amino-7-[(1S)-1-[1-(2-fluorophenyl)pyrazol-4-yl]ethyl]-5-[2-(trifluoromethyl)pyrimidin-5-yl]pyrrolo[2,3-d]pyrimidine-6-carbonitrile
CID 134518662
7-[1-[1-(2,4-difluorophenyl)triazol-4-yl]ethyl]-5-[2-(trifluoromethyl)pyrimidin-5-yl]pyrrolo[2,1-f][1,2,4]triazin-4-amine
CID 134608152
7-[1-[1-(3,4-difluorophenyl)diazet-1-ium-3-yl]propyl]-5-(5-fluoro-6-methoxy-3-pyridinyl)pyrrolo[2,3-d]pyrimidin-4-amine
CID 142354882
7-[1-[1-(2-fluorophenyl)triazol-4-yl]propyl]-5-(4-methylphenyl)pyrrolo[2,3-d]pyrimidin-4-amine
CID 142354847
5-[6-(difluoromethoxy)-3-pyridinyl]-7-[(1S)-1-[1-(2-fluorophenyl)triazol-4-yl]propyl]pyrrolo[2,3-d]pyrimidin-4-amine
CID 134518645
4-amino-7-[(1R)-1-[1-(2,3-difluorophenyl)triazol-4-yl]propyl]-5-[2-(trifluoromethyl)pyrimidin-5-yl]pyrrolo[2,3-d]pyrimidine-6-carbonitrile
CID 134518614
7-[1-[1-(2,5-difluorophenyl)triazol-4-yl]propyl]-5-iodopyrrolo[2,3-d]pyrimidin-4-amine
CID 134518771
3-(4-amino-7-butan-2-ylpyrrolo[2,3-d]pyrimidin-5-yl)-5-fluorophenol
CID 129147459

Frequently Asked Questions

What is the IUPAC name of 7-[1-[1-(2,4-difluorophenyl)pyrazol-4-yl]propyl]-5-[2-(trifluoromethyl)pyrimidin-5-yl]pyrrolo[2,3-d]pyrimidin-4-amine?
The IUPAC name of 7-[1-[1-(2,4-difluorophenyl)pyrazol-4-yl]propyl]-5-[2-(trifluoromethyl)pyrimidin-5-yl]pyrrolo[2,3-d]pyrimidin-4-amine (CID 134518596) is 7-[1-[1-(2,4-difluorophenyl)pyrazol-4-yl]propyl]-5-[2-(trifluoromethyl)pyrimidin-5-yl]pyrrolo[2,3-d]pyrimidin-4-amine.
What is the SMILES notation for 7-[1-[1-(2,4-difluorophenyl)pyrazol-4-yl]propyl]-5-[2-(trifluoromethyl)pyrimidin-5-yl]pyrrolo[2,3-d]pyrimidin-4-amine?
The canonical SMILES for 7-[1-[1-(2,4-difluorophenyl)pyrazol-4-yl]propyl]-5-[2-(trifluoromethyl)pyrimidin-5-yl]pyrrolo[2,3-d]pyrimidin-4-amine is CCC(c1cnn(-c2ccc(F)cc2F)c1)n1cc(-c2cnc(C(F)(F)F)nc2)c2c(N)ncnc21.
What is the InChIKey of 7-[1-[1-(2,4-difluorophenyl)pyrazol-4-yl]propyl]-5-[2-(trifluoromethyl)pyrimidin-5-yl]pyrrolo[2,3-d]pyrimidin-4-amine?
The InChIKey is XHUYQJBBYHJSSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17F5N8/c1-2-17(13-8-34-36(9-13)18-4-3-14(24)5-16(18)25)35-10-15(19-20(29)32-11-33-21(19)35)12-6-30-22(31-7-12)23(26,27)28/h3-11,17H,2H2,1H3,(H2,29,32,33).
What are the key properties of 7-[1-[1-(2,4-difluorophenyl)pyrazol-4-yl]propyl]-5-[2-(trifluoromethyl)pyrimidin-5-yl]pyrrolo[2,3-d]pyrimidin-4-amine?
7-[1-[1-(2,4-difluorophenyl)pyrazol-4-yl]propyl]-5-[2-(trifluoromethyl)pyrimidin-5-yl]pyrrolo[2,3-d]pyrimidin-4-amine has a molecular weight of 500.44 g/mol, XLogP of 4.95, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[1-[1-(2,4-difluorophenyl)pyrazol-4-yl]propyl]-5-[2-(trifluoromethyl)pyrimidin-5-yl]pyrrolo[2,3-d]pyrimidin-4-amine is sourced from PubChem (CID 134518596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).