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

C32H36F4N6O — CID 144915514

IUPACethane;6-(4-fluorophenyl)-4-[4-[5-methyl-4-[3-(trifluoromethoxy)phenyl]-1H-imidazol-2-yl]piperidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidine
SMILESCC.CC.Cc1[nH]c(C2CCN(c3ncnc4[nH]c(-c5ccc(F)cc5)cc34)CC2)nc1-c1cccc(OC(F)(F)F)c1
InChIInChI=1S/C28H24F4N6O.2C2H6/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;2*1-2/h2-8,13-15,18H,9-12H2,1H3,(H,35,37)(H,33,34,36);2*1-2H3
InChIKeyLTVNXTWKUSOUCR-UHFFFAOYSA-N
MW596.67 g/mol
LogP8.80
Rot. Bonds5

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

ethane;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 144915514) has the molecular formula C32H36F4N6O and a molecular weight of 596.67 g/mol. Its IUPAC name is ethane;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 Nameethane;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 CID144915514
Molecular FormulaC32H36F4N6O
Molecular Weight596.67 g/mol
Exact Mass596.29
IUPAC Nameethane;6-(4-fluorophenyl)-4-[4-[5-methyl-4-[3-(trifluoromethoxy)phenyl]-1H-imidazol-2-yl]piperidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidine
SMILESCC.CC.Cc1[nH]c(C2CCN(c3ncnc4[nH]c(-c5ccc(F)cc5)cc34)CC2)nc1-c1cccc(OC(F)(F)F)c1
InChIInChI=1S/C28H24F4N6O.2C2H6/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;2*1-2/h2-8,13-15,18H,9-12H2,1H3,(H,35,37)(H,33,34,36);2*1-2H3
InChIKeyLTVNXTWKUSOUCR-UHFFFAOYSA-N
XLogP8.80
TPSA82.72 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500596.67
LogP ≤ 58.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N'-(8-ethoxy-5H-pyrimido[5,4-b]indol-4-yl)-N,N-dimethylethane-1,2-diamine
CID 943137
Rwj-68354
CID 9819053
1-[3-(6-fluoro-1H-benzimidazol-2-yl)-5-(3-fluoro-5-methoxyphenyl)-4-pyridinyl]piperidin-4-amine
CID 118057675
1-[3-(3-fluoro-5-methoxyphenyl)-5-(6-methyl-1H-benzimidazol-2-yl)-4-pyridinyl]piperidin-4-amine
CID 118057812
(r)-6-(4-Methoxyphenyl)-n-(1-phenylethyl)-7h-pyrrolo[2,3-d]pyrimidin-4-amine
CID 53759588
6-(3-methoxyphenyl)-5H-pyrrolo[2,3-b]pyrazine
CID 6538768
7-(cyclohexylmethyl)-6-(4-methoxyphenyl)-5H-pyrrolo[2,3-b]pyrazine
CID 6538790
6-(5-methoxy-1-methyl-1H-indol-3-yl)-5H-pyrrolo[2,3-b]pyrazine
CID 9860448
(2S)-2-[[6-[2-methoxy-4-[(2-piperidin-1-ylethylamino)methyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-phenylethanol
CID 162643942
(2S)-2-[[6-[2-methoxy-4-[(2-piperazin-1-ylethylamino)methyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-phenylethanol
CID 162646903
6-[2-(difluoromethoxy)phenyl]-N-[(1R)-1-phenylethyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine
CID 162648476
N-[[3-methoxy-4-[4-[[(1R)-1-phenylethyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]methyl]-N',N'-dimethylethane-1,2-diamine
CID 162658076

Frequently Asked Questions

What is the IUPAC name of ethane;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 ethane;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 144915514) is ethane;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 ethane;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 ethane;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 CC.CC.Cc1[nH]c(C2CCN(c3ncnc4[nH]c(-c5ccc(F)cc5)cc34)CC2)nc1-c1cccc(OC(F)(F)F)c1.
What is the InChIKey of ethane;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 LTVNXTWKUSOUCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24F4N6O.2C2H6/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;2*1-2/h2-8,13-15,18H,9-12H2,1H3,(H,35,37)(H,33,34,36);2*1-2H3.
What are the key properties of ethane;6-(4-fluorophenyl)-4-[4-[5-methyl-4-[3-(trifluoromethoxy)phenyl]-1H-imidazol-2-yl]piperidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidine?
ethane;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 596.67 g/mol, XLogP of 8.80, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;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 144915514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).