4-[4-[4-(3-methoxyphenyl)-5-(trifluoromethyl)-1H-imidazol-2-yl]piperidin-1-yl]-6-(2-methoxy-4-pyridinyl)-7H-pyrrolo[2,3-d]pyrimidine

C28H26F3N7O2 — CID 118413887

IUPAC4-[4-[4-(3-methoxyphenyl)-5-(trifluoromethyl)-1H-imidazol-2-yl]piperidin-1-yl]-6-(2-methoxy-4-pyridinyl)-7H-pyrrolo[2,3-d]pyrimidine
SMILESCOc1cccc(-c2nc(C3CCN(c4ncnc5[nH]c(-c6ccnc(OC)c6)cc45)CC3)[nH]c2C(F)(F)F)c1
InChIInChI=1S/C28H26F3N7O2/c1-39-19-5-3-4-18(12-19)23-24(28(29,30)31)37-25(36-23)16-7-10-38(11-8-16)27-20-14-21(35-26(20)33-15-34-27)17-6-9-32-22(13-17)40-2/h3-6,9,12-16H,7-8,10-11H2,1-2H3,(H,36,37)(H,33,34,35)
InChIKeyPGGDADVKCWJNPE-UHFFFAOYSA-N
MW549.56 g/mol
LogP5.83
Rot. Bonds6

About 4-[4-[4-(3-methoxyphenyl)-5-(trifluoromethyl)-1H-imidazol-2-yl]piperidin-1-yl]-6-(2-methoxy-4-pyridinyl)-7H-pyrrolo[2,3-d]pyrimidine

4-[4-[4-(3-methoxyphenyl)-5-(trifluoromethyl)-1H-imidazol-2-yl]piperidin-1-yl]-6-(2-methoxy-4-pyridinyl)-7H-pyrrolo[2,3-d]pyrimidine (PubChem CID 118413887) has the molecular formula C28H26F3N7O2 and a molecular weight of 549.56 g/mol. Its IUPAC name is 4-[4-[4-(3-methoxyphenyl)-5-(trifluoromethyl)-1H-imidazol-2-yl]piperidin-1-yl]-6-(2-methoxy-4-pyridinyl)-7H-pyrrolo[2,3-d]pyrimidine.

Molecular Properties

Compound Name4-[4-[4-(3-methoxyphenyl)-5-(trifluoromethyl)-1H-imidazol-2-yl]piperidin-1-yl]-6-(2-methoxy-4-pyridinyl)-7H-pyrrolo[2,3-d]pyrimidine
PubChem CID118413887
Molecular FormulaC28H26F3N7O2
Molecular Weight549.56 g/mol
Exact Mass549.21
IUPAC Name4-[4-[4-(3-methoxyphenyl)-5-(trifluoromethyl)-1H-imidazol-2-yl]piperidin-1-yl]-6-(2-methoxy-4-pyridinyl)-7H-pyrrolo[2,3-d]pyrimidine
SMILESCOc1cccc(-c2nc(C3CCN(c4ncnc5[nH]c(-c6ccnc(OC)c6)cc45)CC3)[nH]c2C(F)(F)F)c1
InChIInChI=1S/C28H26F3N7O2/c1-39-19-5-3-4-18(12-19)23-24(28(29,30)31)37-25(36-23)16-7-10-38(11-8-16)27-20-14-21(35-26(20)33-15-34-27)17-6-9-32-22(13-17)40-2/h3-6,9,12-16H,7-8,10-11H2,1-2H3,(H,36,37)(H,33,34,35)
InChIKeyPGGDADVKCWJNPE-UHFFFAOYSA-N
XLogP5.83
TPSA104.84 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.56
LogP ≤ 55.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 4-[4-[4-(3-methoxyphenyl)-5-(trifluoromethyl)-1H-imidazol-2-yl]piperidin-1-yl]-6-(2-methoxy-4-pyridinyl)-7H-pyrrolo[2,3-d]pyrimidine with MolForge

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Related Compounds

N-[(1-methylpiperidin-4-yl)methyl]-3-[3-(trifluoromethoxy)phenyl]imidazo[1,2-b]pyridazin-6-amine
CID 24795070
7-butyl-6-(4-methoxyphenyl)-5H-pyrrolo[2,3-b]pyrazine
CID 3641059
N'-(8-ethoxy-5H-pyrimido[5,4-b]indol-4-yl)-N,N-dimethylethane-1,2-diamine
CID 943137
6-(4-methoxyphenyl)-7-methyl-5H-pyrrolo[2,3-b]pyrazine
CID 6538782
6-(3,4-dimethoxyphenyl)-7-methyl-5H-pyrrolo[2,3-b]pyrazine
CID 6538783
6-(4-methoxyphenyl)-7-propyl-5H-pyrrolo[2,3-b]pyrazine
CID 6538784
6-phenyl[5H]pyrrolo[2,3-b]pyrazine (aloisine) 36
CID 6538786
6-phenyl[5H]pyrrolo[2,3-b]pyrazine (aloisine) 34
CID 6538787
7-(cyclopropylmethyl)-6-(4-methoxyphenyl)-5H-pyrrolo[2,3-b]pyrazine
CID 6538789
Rwj-68354
CID 9819053
N-[2-(5-methoxy-1H-indol-3-yl)ethyl]-2-pyridin-3-ylquinazolin-4-amine
CID 3234673
6-Amino-2-(4-fluorophenyl)-4-benzyloxy-3-(4-pyridyl)-1h-pyrrolo[2,3-b]pyridine
CID 10386848

Frequently Asked Questions

What is the IUPAC name of 4-[4-[4-(3-methoxyphenyl)-5-(trifluoromethyl)-1H-imidazol-2-yl]piperidin-1-yl]-6-(2-methoxy-4-pyridinyl)-7H-pyrrolo[2,3-d]pyrimidine?
The IUPAC name of 4-[4-[4-(3-methoxyphenyl)-5-(trifluoromethyl)-1H-imidazol-2-yl]piperidin-1-yl]-6-(2-methoxy-4-pyridinyl)-7H-pyrrolo[2,3-d]pyrimidine (CID 118413887) is 4-[4-[4-(3-methoxyphenyl)-5-(trifluoromethyl)-1H-imidazol-2-yl]piperidin-1-yl]-6-(2-methoxy-4-pyridinyl)-7H-pyrrolo[2,3-d]pyrimidine.
What is the SMILES notation for 4-[4-[4-(3-methoxyphenyl)-5-(trifluoromethyl)-1H-imidazol-2-yl]piperidin-1-yl]-6-(2-methoxy-4-pyridinyl)-7H-pyrrolo[2,3-d]pyrimidine?
The canonical SMILES for 4-[4-[4-(3-methoxyphenyl)-5-(trifluoromethyl)-1H-imidazol-2-yl]piperidin-1-yl]-6-(2-methoxy-4-pyridinyl)-7H-pyrrolo[2,3-d]pyrimidine is COc1cccc(-c2nc(C3CCN(c4ncnc5[nH]c(-c6ccnc(OC)c6)cc45)CC3)[nH]c2C(F)(F)F)c1.
What is the InChIKey of 4-[4-[4-(3-methoxyphenyl)-5-(trifluoromethyl)-1H-imidazol-2-yl]piperidin-1-yl]-6-(2-methoxy-4-pyridinyl)-7H-pyrrolo[2,3-d]pyrimidine?
The InChIKey is PGGDADVKCWJNPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26F3N7O2/c1-39-19-5-3-4-18(12-19)23-24(28(29,30)31)37-25(36-23)16-7-10-38(11-8-16)27-20-14-21(35-26(20)33-15-34-27)17-6-9-32-22(13-17)40-2/h3-6,9,12-16H,7-8,10-11H2,1-2H3,(H,36,37)(H,33,34,35).
What are the key properties of 4-[4-[4-(3-methoxyphenyl)-5-(trifluoromethyl)-1H-imidazol-2-yl]piperidin-1-yl]-6-(2-methoxy-4-pyridinyl)-7H-pyrrolo[2,3-d]pyrimidine?
4-[4-[4-(3-methoxyphenyl)-5-(trifluoromethyl)-1H-imidazol-2-yl]piperidin-1-yl]-6-(2-methoxy-4-pyridinyl)-7H-pyrrolo[2,3-d]pyrimidine has a molecular weight of 549.56 g/mol, XLogP of 5.83, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[4-(3-methoxyphenyl)-5-(trifluoromethyl)-1H-imidazol-2-yl]piperidin-1-yl]-6-(2-methoxy-4-pyridinyl)-7H-pyrrolo[2,3-d]pyrimidine is sourced from PubChem (CID 118413887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).