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

C29H28F3N7O — CID 118413873

IUPAC6-(6-methoxy-3-pyridinyl)-4-[4-methyl-4-[5-methyl-4-[4-(trifluoromethyl)phenyl]-1H-imidazol-2-yl]piperidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidine
SMILESCOc1ccc(-c2cc3c(N4CCC(C)(c5nc(-c6ccc(C(F)(F)F)cc6)c(C)[nH]5)CC4)ncnc3[nH]2)cn1
InChIInChI=1S/C29H28F3N7O/c1-17-24(18-4-7-20(8-5-18)29(30,31)32)38-27(36-17)28(2)10-12-39(13-11-28)26-21-14-22(37-25(21)34-16-35-26)19-6-9-23(40-3)33-15-19/h4-9,14-16H,10-13H2,1-3H3,(H,36,38)(H,34,35,37)
InChIKeyCBLSRVMYOQYNCK-UHFFFAOYSA-N
MW547.59 g/mol
LogP6.30
Rot. Bonds5

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

6-(6-methoxy-3-pyridinyl)-4-[4-methyl-4-[5-methyl-4-[4-(trifluoromethyl)phenyl]-1H-imidazol-2-yl]piperidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidine (PubChem CID 118413873) has the molecular formula C29H28F3N7O and a molecular weight of 547.59 g/mol. Its IUPAC name is 6-(6-methoxy-3-pyridinyl)-4-[4-methyl-4-[5-methyl-4-[4-(trifluoromethyl)phenyl]-1H-imidazol-2-yl]piperidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidine.

Molecular Properties

Compound Name6-(6-methoxy-3-pyridinyl)-4-[4-methyl-4-[5-methyl-4-[4-(trifluoromethyl)phenyl]-1H-imidazol-2-yl]piperidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidine
PubChem CID118413873
Molecular FormulaC29H28F3N7O
Molecular Weight547.59 g/mol
Exact Mass547.23
IUPAC Name6-(6-methoxy-3-pyridinyl)-4-[4-methyl-4-[5-methyl-4-[4-(trifluoromethyl)phenyl]-1H-imidazol-2-yl]piperidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidine
SMILESCOc1ccc(-c2cc3c(N4CCC(C)(c5nc(-c6ccc(C(F)(F)F)cc6)c(C)[nH]5)CC4)ncnc3[nH]2)cn1
InChIInChI=1S/C29H28F3N7O/c1-17-24(18-4-7-20(8-5-18)29(30,31)32)38-27(36-17)28(2)10-12-39(13-11-28)26-21-14-22(37-25(21)34-16-35-26)19-6-9-23(40-3)33-15-19/h4-9,14-16H,10-13H2,1-3H3,(H,36,38)(H,34,35,37)
InChIKeyCBLSRVMYOQYNCK-UHFFFAOYSA-N
XLogP6.30
TPSA95.61 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.59
LogP ≤ 56.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-(6-methoxy-3-pyridinyl)-4-[4-methyl-4-[5-methyl-4-[4-(trifluoromethyl)phenyl]-1H-imidazol-2-yl]piperidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidine?
The IUPAC name of 6-(6-methoxy-3-pyridinyl)-4-[4-methyl-4-[5-methyl-4-[4-(trifluoromethyl)phenyl]-1H-imidazol-2-yl]piperidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidine (CID 118413873) is 6-(6-methoxy-3-pyridinyl)-4-[4-methyl-4-[5-methyl-4-[4-(trifluoromethyl)phenyl]-1H-imidazol-2-yl]piperidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidine.
What is the SMILES notation for 6-(6-methoxy-3-pyridinyl)-4-[4-methyl-4-[5-methyl-4-[4-(trifluoromethyl)phenyl]-1H-imidazol-2-yl]piperidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidine?
The canonical SMILES for 6-(6-methoxy-3-pyridinyl)-4-[4-methyl-4-[5-methyl-4-[4-(trifluoromethyl)phenyl]-1H-imidazol-2-yl]piperidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidine is COc1ccc(-c2cc3c(N4CCC(C)(c5nc(-c6ccc(C(F)(F)F)cc6)c(C)[nH]5)CC4)ncnc3[nH]2)cn1.
What is the InChIKey of 6-(6-methoxy-3-pyridinyl)-4-[4-methyl-4-[5-methyl-4-[4-(trifluoromethyl)phenyl]-1H-imidazol-2-yl]piperidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidine?
The InChIKey is CBLSRVMYOQYNCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28F3N7O/c1-17-24(18-4-7-20(8-5-18)29(30,31)32)38-27(36-17)28(2)10-12-39(13-11-28)26-21-14-22(37-25(21)34-16-35-26)19-6-9-23(40-3)33-15-19/h4-9,14-16H,10-13H2,1-3H3,(H,36,38)(H,34,35,37).
What are the key properties of 6-(6-methoxy-3-pyridinyl)-4-[4-methyl-4-[5-methyl-4-[4-(trifluoromethyl)phenyl]-1H-imidazol-2-yl]piperidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidine?
6-(6-methoxy-3-pyridinyl)-4-[4-methyl-4-[5-methyl-4-[4-(trifluoromethyl)phenyl]-1H-imidazol-2-yl]piperidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidine has a molecular weight of 547.59 g/mol, XLogP of 6.30, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(6-methoxy-3-pyridinyl)-4-[4-methyl-4-[5-methyl-4-[4-(trifluoromethyl)phenyl]-1H-imidazol-2-yl]piperidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidine is sourced from PubChem (CID 118413873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).