5-fluoro-4-[4-[5-[4-fluoro-3-(trifluoromethyl)phenyl]-1H-imidazol-2-yl]piperidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidine;hydrochloride

C21H18ClF5N6 — CID 90169685

IUPAC5-fluoro-4-[4-[5-[4-fluoro-3-(trifluoromethyl)phenyl]-1H-imidazol-2-yl]piperidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidine;hydrochloride
SMILESCl.Fc1ccc(-c2cnc(C3CCN(c4ncnc5[nH]cc(F)c45)CC3)[nH]2)cc1C(F)(F)F
InChIInChI=1S/C21H17F5N6.ClH/c22-14-2-1-12(7-13(14)21(24,25)26)16-9-28-18(31-16)11-3-5-32(6-4-11)20-17-15(23)8-27-19(17)29-10-30-20;/h1-2,7-11H,3-6H2,(H,28,31)(H,27,29,30);1H
InChIKeyYTDVHQWVUZDGMV-UHFFFAOYSA-N
MW484.86 g/mol
LogP5.45
Rot. Bonds3

About 5-fluoro-4-[4-[5-[4-fluoro-3-(trifluoromethyl)phenyl]-1H-imidazol-2-yl]piperidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidine;hydrochloride

5-fluoro-4-[4-[5-[4-fluoro-3-(trifluoromethyl)phenyl]-1H-imidazol-2-yl]piperidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidine;hydrochloride (PubChem CID 90169685) has the molecular formula C21H18ClF5N6 and a molecular weight of 484.86 g/mol. Its IUPAC name is 5-fluoro-4-[4-[5-[4-fluoro-3-(trifluoromethyl)phenyl]-1H-imidazol-2-yl]piperidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidine;hydrochloride.

Molecular Properties

Compound Name5-fluoro-4-[4-[5-[4-fluoro-3-(trifluoromethyl)phenyl]-1H-imidazol-2-yl]piperidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidine;hydrochloride
PubChem CID90169685
Molecular FormulaC21H18ClF5N6
Molecular Weight484.86 g/mol
Exact Mass484.12
IUPAC Name5-fluoro-4-[4-[5-[4-fluoro-3-(trifluoromethyl)phenyl]-1H-imidazol-2-yl]piperidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidine;hydrochloride
SMILESCl.Fc1ccc(-c2cnc(C3CCN(c4ncnc5[nH]cc(F)c45)CC3)[nH]2)cc1C(F)(F)F
InChIInChI=1S/C21H17F5N6.ClH/c22-14-2-1-12(7-13(14)21(24,25)26)16-9-28-18(31-16)11-3-5-32(6-4-11)20-17-15(23)8-27-19(17)29-10-30-20;/h1-2,7-11H,3-6H2,(H,28,31)(H,27,29,30);1H
InChIKeyYTDVHQWVUZDGMV-UHFFFAOYSA-N
XLogP5.45
TPSA73.49 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.86
LogP ≤ 55.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 5-fluoro-4-[4-[5-[4-fluoro-3-(trifluoromethyl)phenyl]-1H-imidazol-2-yl]piperidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidine;hydrochloride with MolForge

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Related Compounds

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4-[5-[2-(1-phenyl-ethylamino)-pyrimidin-4-yl]-1-methyl-4-(3-trifluoromethylphenyl)-1H-imidazol-2-yl]-piperidine
CID 447721
5-(1H-pyrrolo(2,3-b)pyridin-3-ylmethyl)-N-((4-(trifluoromethyl)phenyl)methyl)pyridin-2-amine
CID 11545419
4-(7-((Dimethylamino)methyl)-2-(4-fluorophenyl)imidazo(1,2-a)pyridin-3-yl)pyrimidin-2-amine
CID 10133248
N-(3-fluoropyridin-4-yl)-2-[6-(trifluoromethyl)pyridin-2-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine
CID 126537450

Frequently Asked Questions

What is the IUPAC name of 5-fluoro-4-[4-[5-[4-fluoro-3-(trifluoromethyl)phenyl]-1H-imidazol-2-yl]piperidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidine;hydrochloride?
The IUPAC name of 5-fluoro-4-[4-[5-[4-fluoro-3-(trifluoromethyl)phenyl]-1H-imidazol-2-yl]piperidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidine;hydrochloride (CID 90169685) is 5-fluoro-4-[4-[5-[4-fluoro-3-(trifluoromethyl)phenyl]-1H-imidazol-2-yl]piperidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidine;hydrochloride.
What is the SMILES notation for 5-fluoro-4-[4-[5-[4-fluoro-3-(trifluoromethyl)phenyl]-1H-imidazol-2-yl]piperidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidine;hydrochloride?
The canonical SMILES for 5-fluoro-4-[4-[5-[4-fluoro-3-(trifluoromethyl)phenyl]-1H-imidazol-2-yl]piperidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidine;hydrochloride is Cl.Fc1ccc(-c2cnc(C3CCN(c4ncnc5[nH]cc(F)c45)CC3)[nH]2)cc1C(F)(F)F.
What is the InChIKey of 5-fluoro-4-[4-[5-[4-fluoro-3-(trifluoromethyl)phenyl]-1H-imidazol-2-yl]piperidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidine;hydrochloride?
The InChIKey is YTDVHQWVUZDGMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17F5N6.ClH/c22-14-2-1-12(7-13(14)21(24,25)26)16-9-28-18(31-16)11-3-5-32(6-4-11)20-17-15(23)8-27-19(17)29-10-30-20;/h1-2,7-11H,3-6H2,(H,28,31)(H,27,29,30);1H.
What are the key properties of 5-fluoro-4-[4-[5-[4-fluoro-3-(trifluoromethyl)phenyl]-1H-imidazol-2-yl]piperidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidine;hydrochloride?
5-fluoro-4-[4-[5-[4-fluoro-3-(trifluoromethyl)phenyl]-1H-imidazol-2-yl]piperidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidine;hydrochloride has a molecular weight of 484.86 g/mol, XLogP of 5.45, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-4-[4-[5-[4-fluoro-3-(trifluoromethyl)phenyl]-1H-imidazol-2-yl]piperidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidine;hydrochloride is sourced from PubChem (CID 90169685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).