6-(4-fluorophenyl)-4-[4-[5-methyl-4-[3-(trifluoromethoxy)phenyl]-1H-imidazol-2-yl]piperidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidine

C28H24F4N6O — CID 118356342

IUPAC6-(4-fluorophenyl)-4-[4-[5-methyl-4-[3-(trifluoromethoxy)phenyl]-1H-imidazol-2-yl]piperidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidine
SMILESCc1[nH]c(C2CCN(c3ncnc4[nH]c(-c5ccc(F)cc5)cc34)CC2)nc1-c1cccc(OC(F)(F)F)c1
InChIInChI=1S/C28H24F4N6O/c1-16-24(19-3-2-4-21(13-19)39-28(30,31)32)37-25(35-16)18-9-11-38(12-10-18)27-22-14-23(36-26(22)33-15-34-27)17-5-7-20(29)8-6-17/h2-8,13-15,18H,9-12H2,1H3,(H,35,37)(H,33,34,36)
InChIKeyMIMAOXCZKVQPAQ-UHFFFAOYSA-N
MW536.53 g/mol
LogP6.75
Rot. Bonds5

About 6-(4-fluorophenyl)-4-[4-[5-methyl-4-[3-(trifluoromethoxy)phenyl]-1H-imidazol-2-yl]piperidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidine

6-(4-fluorophenyl)-4-[4-[5-methyl-4-[3-(trifluoromethoxy)phenyl]-1H-imidazol-2-yl]piperidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidine (PubChem CID 118356342) has the molecular formula C28H24F4N6O and a molecular weight of 536.53 g/mol. Its IUPAC name is 6-(4-fluorophenyl)-4-[4-[5-methyl-4-[3-(trifluoromethoxy)phenyl]-1H-imidazol-2-yl]piperidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidine.

Molecular Properties

Compound Name6-(4-fluorophenyl)-4-[4-[5-methyl-4-[3-(trifluoromethoxy)phenyl]-1H-imidazol-2-yl]piperidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidine
PubChem CID118356342
Molecular FormulaC28H24F4N6O
Molecular Weight536.53 g/mol
Exact Mass536.19
IUPAC Name6-(4-fluorophenyl)-4-[4-[5-methyl-4-[3-(trifluoromethoxy)phenyl]-1H-imidazol-2-yl]piperidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidine
SMILESCc1[nH]c(C2CCN(c3ncnc4[nH]c(-c5ccc(F)cc5)cc34)CC2)nc1-c1cccc(OC(F)(F)F)c1
InChIInChI=1S/C28H24F4N6O/c1-16-24(19-3-2-4-21(13-19)39-28(30,31)32)37-25(35-16)18-9-11-38(12-10-18)27-22-14-23(36-26(22)33-15-34-27)17-5-7-20(29)8-6-17/h2-8,13-15,18H,9-12H2,1H3,(H,35,37)(H,33,34,36)
InChIKeyMIMAOXCZKVQPAQ-UHFFFAOYSA-N
XLogP6.75
TPSA82.72 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.53
LogP ≤ 56.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-(4-fluorophenyl)-4-[4-[5-methyl-4-[3-(trifluoromethoxy)phenyl]-1H-imidazol-2-yl]piperidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidine?
The IUPAC name of 6-(4-fluorophenyl)-4-[4-[5-methyl-4-[3-(trifluoromethoxy)phenyl]-1H-imidazol-2-yl]piperidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidine (CID 118356342) is 6-(4-fluorophenyl)-4-[4-[5-methyl-4-[3-(trifluoromethoxy)phenyl]-1H-imidazol-2-yl]piperidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidine.
What is the SMILES notation for 6-(4-fluorophenyl)-4-[4-[5-methyl-4-[3-(trifluoromethoxy)phenyl]-1H-imidazol-2-yl]piperidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidine?
The canonical SMILES for 6-(4-fluorophenyl)-4-[4-[5-methyl-4-[3-(trifluoromethoxy)phenyl]-1H-imidazol-2-yl]piperidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidine is Cc1[nH]c(C2CCN(c3ncnc4[nH]c(-c5ccc(F)cc5)cc34)CC2)nc1-c1cccc(OC(F)(F)F)c1.
What is the InChIKey of 6-(4-fluorophenyl)-4-[4-[5-methyl-4-[3-(trifluoromethoxy)phenyl]-1H-imidazol-2-yl]piperidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidine?
The InChIKey is MIMAOXCZKVQPAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24F4N6O/c1-16-24(19-3-2-4-21(13-19)39-28(30,31)32)37-25(35-16)18-9-11-38(12-10-18)27-22-14-23(36-26(22)33-15-34-27)17-5-7-20(29)8-6-17/h2-8,13-15,18H,9-12H2,1H3,(H,35,37)(H,33,34,36).
What are the key properties of 6-(4-fluorophenyl)-4-[4-[5-methyl-4-[3-(trifluoromethoxy)phenyl]-1H-imidazol-2-yl]piperidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidine?
6-(4-fluorophenyl)-4-[4-[5-methyl-4-[3-(trifluoromethoxy)phenyl]-1H-imidazol-2-yl]piperidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidine has a molecular weight of 536.53 g/mol, XLogP of 6.75, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-fluorophenyl)-4-[4-[5-methyl-4-[3-(trifluoromethoxy)phenyl]-1H-imidazol-2-yl]piperidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidine is sourced from PubChem (CID 118356342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).