3-[1-[[5-methyl-2-[4-(trifluoromethylsulfonyl)phenyl]-1H-imidazol-4-yl]methyl]piperidin-4-yl]-1H-pyrrolo[3,2-c]pyridine

C24H24F3N5O2S — CID 121379945

IUPAC3-[1-[[5-methyl-2-[4-(trifluoromethylsulfonyl)phenyl]-1H-imidazol-4-yl]methyl]piperidin-4-yl]-1H-pyrrolo[3,2-c]pyridine
SMILESCc1[nH]c(-c2ccc(S(=O)(=O)C(F)(F)F)cc2)nc1CN1CCC(c2c[nH]c3ccncc23)CC1
InChIInChI=1S/C24H24F3N5O2S/c1-15-22(31-23(30-15)17-2-4-18(5-3-17)35(33,34)24(25,26)27)14-32-10-7-16(8-11-32)19-13-29-21-6-9-28-12-20(19)21/h2-6,9,12-13,16,29H,7-8,10-11,14H2,1H3,(H,30,31)
InChIKeyXBNPSQAUTIABIV-UHFFFAOYSA-N
MW503.55 g/mol
LogP4.93
Rot. Bonds5

About 3-[1-[[5-methyl-2-[4-(trifluoromethylsulfonyl)phenyl]-1H-imidazol-4-yl]methyl]piperidin-4-yl]-1H-pyrrolo[3,2-c]pyridine

3-[1-[[5-methyl-2-[4-(trifluoromethylsulfonyl)phenyl]-1H-imidazol-4-yl]methyl]piperidin-4-yl]-1H-pyrrolo[3,2-c]pyridine (PubChem CID 121379945) has the molecular formula C24H24F3N5O2S and a molecular weight of 503.55 g/mol. Its IUPAC name is 3-[1-[[5-methyl-2-[4-(trifluoromethylsulfonyl)phenyl]-1H-imidazol-4-yl]methyl]piperidin-4-yl]-1H-pyrrolo[3,2-c]pyridine.

Molecular Properties

Compound Name3-[1-[[5-methyl-2-[4-(trifluoromethylsulfonyl)phenyl]-1H-imidazol-4-yl]methyl]piperidin-4-yl]-1H-pyrrolo[3,2-c]pyridine
PubChem CID121379945
Molecular FormulaC24H24F3N5O2S
Molecular Weight503.55 g/mol
Exact Mass503.16
IUPAC Name3-[1-[[5-methyl-2-[4-(trifluoromethylsulfonyl)phenyl]-1H-imidazol-4-yl]methyl]piperidin-4-yl]-1H-pyrrolo[3,2-c]pyridine
SMILESCc1[nH]c(-c2ccc(S(=O)(=O)C(F)(F)F)cc2)nc1CN1CCC(c2c[nH]c3ccncc23)CC1
InChIInChI=1S/C24H24F3N5O2S/c1-15-22(31-23(30-15)17-2-4-18(5-3-17)35(33,34)24(25,26)27)14-32-10-7-16(8-11-32)19-13-29-21-6-9-28-12-20(19)21/h2-6,9,12-13,16,29H,7-8,10-11,14H2,1H3,(H,30,31)
InChIKeyXBNPSQAUTIABIV-UHFFFAOYSA-N
XLogP4.93
TPSA94.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.55
LogP ≤ 54.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[1-[[5-methyl-2-[4-(trifluoromethylsulfonyl)phenyl]-1H-imidazol-4-yl]methyl]piperidin-4-yl]-1H-pyrrolo[3,2-c]pyridine?
The IUPAC name of 3-[1-[[5-methyl-2-[4-(trifluoromethylsulfonyl)phenyl]-1H-imidazol-4-yl]methyl]piperidin-4-yl]-1H-pyrrolo[3,2-c]pyridine (CID 121379945) is 3-[1-[[5-methyl-2-[4-(trifluoromethylsulfonyl)phenyl]-1H-imidazol-4-yl]methyl]piperidin-4-yl]-1H-pyrrolo[3,2-c]pyridine.
What is the SMILES notation for 3-[1-[[5-methyl-2-[4-(trifluoromethylsulfonyl)phenyl]-1H-imidazol-4-yl]methyl]piperidin-4-yl]-1H-pyrrolo[3,2-c]pyridine?
The canonical SMILES for 3-[1-[[5-methyl-2-[4-(trifluoromethylsulfonyl)phenyl]-1H-imidazol-4-yl]methyl]piperidin-4-yl]-1H-pyrrolo[3,2-c]pyridine is Cc1[nH]c(-c2ccc(S(=O)(=O)C(F)(F)F)cc2)nc1CN1CCC(c2c[nH]c3ccncc23)CC1.
What is the InChIKey of 3-[1-[[5-methyl-2-[4-(trifluoromethylsulfonyl)phenyl]-1H-imidazol-4-yl]methyl]piperidin-4-yl]-1H-pyrrolo[3,2-c]pyridine?
The InChIKey is XBNPSQAUTIABIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24F3N5O2S/c1-15-22(31-23(30-15)17-2-4-18(5-3-17)35(33,34)24(25,26)27)14-32-10-7-16(8-11-32)19-13-29-21-6-9-28-12-20(19)21/h2-6,9,12-13,16,29H,7-8,10-11,14H2,1H3,(H,30,31).
What are the key properties of 3-[1-[[5-methyl-2-[4-(trifluoromethylsulfonyl)phenyl]-1H-imidazol-4-yl]methyl]piperidin-4-yl]-1H-pyrrolo[3,2-c]pyridine?
3-[1-[[5-methyl-2-[4-(trifluoromethylsulfonyl)phenyl]-1H-imidazol-4-yl]methyl]piperidin-4-yl]-1H-pyrrolo[3,2-c]pyridine has a molecular weight of 503.55 g/mol, XLogP of 4.93, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[[5-methyl-2-[4-(trifluoromethylsulfonyl)phenyl]-1H-imidazol-4-yl]methyl]piperidin-4-yl]-1H-pyrrolo[3,2-c]pyridine is sourced from PubChem (CID 121379945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).