3-[4-(4-aminopiperidin-1-yl)-3-(trifluoromethyl)phenyl]-1-methyl-4-[4-(1H-pyrrolo[2,3-b]pyridin-5-yl)-2-pyridinyl]imidazol-2-one

C28H26F3N7O — CID 67054822

IUPAC3-[4-(4-aminopiperidin-1-yl)-3-(trifluoromethyl)phenyl]-1-methyl-4-[4-(1H-pyrrolo[2,3-b]pyridin-5-yl)-2-pyridinyl]imidazol-2-one
SMILESCn1cc(-c2cc(-c3cnc4[nH]ccc4c3)ccn2)n(-c2ccc(N3CCC(N)CC3)c(C(F)(F)F)c2)c1=O
InChIInChI=1S/C28H26F3N7O/c1-36-16-25(23-13-17(4-8-33-23)19-12-18-5-9-34-26(18)35-15-19)38(27(36)39)21-2-3-24(22(14-21)28(29,30)31)37-10-6-20(32)7-11-37/h2-5,8-9,12-16,20H,6-7,10-11,32H2,1H3,(H,34,35)
InChIKeyAFVSODWHPFDKRV-UHFFFAOYSA-N
MW533.56 g/mol
LogP4.73
Rot. Bonds4

About 3-[4-(4-aminopiperidin-1-yl)-3-(trifluoromethyl)phenyl]-1-methyl-4-[4-(1H-pyrrolo[2,3-b]pyridin-5-yl)-2-pyridinyl]imidazol-2-one

3-[4-(4-aminopiperidin-1-yl)-3-(trifluoromethyl)phenyl]-1-methyl-4-[4-(1H-pyrrolo[2,3-b]pyridin-5-yl)-2-pyridinyl]imidazol-2-one (PubChem CID 67054822) has the molecular formula C28H26F3N7O and a molecular weight of 533.56 g/mol. Its IUPAC name is 3-[4-(4-aminopiperidin-1-yl)-3-(trifluoromethyl)phenyl]-1-methyl-4-[4-(1H-pyrrolo[2,3-b]pyridin-5-yl)-2-pyridinyl]imidazol-2-one.

Molecular Properties

Compound Name3-[4-(4-aminopiperidin-1-yl)-3-(trifluoromethyl)phenyl]-1-methyl-4-[4-(1H-pyrrolo[2,3-b]pyridin-5-yl)-2-pyridinyl]imidazol-2-one
PubChem CID67054822
Molecular FormulaC28H26F3N7O
Molecular Weight533.56 g/mol
Exact Mass533.22
IUPAC Name3-[4-(4-aminopiperidin-1-yl)-3-(trifluoromethyl)phenyl]-1-methyl-4-[4-(1H-pyrrolo[2,3-b]pyridin-5-yl)-2-pyridinyl]imidazol-2-one
SMILESCn1cc(-c2cc(-c3cnc4[nH]ccc4c3)ccn2)n(-c2ccc(N3CCC(N)CC3)c(C(F)(F)F)c2)c1=O
InChIInChI=1S/C28H26F3N7O/c1-36-16-25(23-13-17(4-8-33-23)19-12-18-5-9-34-26(18)35-15-19)38(27(36)39)21-2-3-24(22(14-21)28(29,30)31)37-10-6-20(32)7-11-37/h2-5,8-9,12-16,20H,6-7,10-11,32H2,1H3,(H,34,35)
InChIKeyAFVSODWHPFDKRV-UHFFFAOYSA-N
XLogP4.73
TPSA97.76 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.56
LogP ≤ 54.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(4-aminopiperidin-1-yl)-3-(trifluoromethyl)phenyl]-1-methyl-4-[4-(1H-pyrrolo[2,3-b]pyridin-5-yl)-2-pyridinyl]imidazol-2-one?
The IUPAC name of 3-[4-(4-aminopiperidin-1-yl)-3-(trifluoromethyl)phenyl]-1-methyl-4-[4-(1H-pyrrolo[2,3-b]pyridin-5-yl)-2-pyridinyl]imidazol-2-one (CID 67054822) is 3-[4-(4-aminopiperidin-1-yl)-3-(trifluoromethyl)phenyl]-1-methyl-4-[4-(1H-pyrrolo[2,3-b]pyridin-5-yl)-2-pyridinyl]imidazol-2-one.
What is the SMILES notation for 3-[4-(4-aminopiperidin-1-yl)-3-(trifluoromethyl)phenyl]-1-methyl-4-[4-(1H-pyrrolo[2,3-b]pyridin-5-yl)-2-pyridinyl]imidazol-2-one?
The canonical SMILES for 3-[4-(4-aminopiperidin-1-yl)-3-(trifluoromethyl)phenyl]-1-methyl-4-[4-(1H-pyrrolo[2,3-b]pyridin-5-yl)-2-pyridinyl]imidazol-2-one is Cn1cc(-c2cc(-c3cnc4[nH]ccc4c3)ccn2)n(-c2ccc(N3CCC(N)CC3)c(C(F)(F)F)c2)c1=O.
What is the InChIKey of 3-[4-(4-aminopiperidin-1-yl)-3-(trifluoromethyl)phenyl]-1-methyl-4-[4-(1H-pyrrolo[2,3-b]pyridin-5-yl)-2-pyridinyl]imidazol-2-one?
The InChIKey is AFVSODWHPFDKRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26F3N7O/c1-36-16-25(23-13-17(4-8-33-23)19-12-18-5-9-34-26(18)35-15-19)38(27(36)39)21-2-3-24(22(14-21)28(29,30)31)37-10-6-20(32)7-11-37/h2-5,8-9,12-16,20H,6-7,10-11,32H2,1H3,(H,34,35).
What are the key properties of 3-[4-(4-aminopiperidin-1-yl)-3-(trifluoromethyl)phenyl]-1-methyl-4-[4-(1H-pyrrolo[2,3-b]pyridin-5-yl)-2-pyridinyl]imidazol-2-one?
3-[4-(4-aminopiperidin-1-yl)-3-(trifluoromethyl)phenyl]-1-methyl-4-[4-(1H-pyrrolo[2,3-b]pyridin-5-yl)-2-pyridinyl]imidazol-2-one has a molecular weight of 533.56 g/mol, XLogP of 4.73, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(4-aminopiperidin-1-yl)-3-(trifluoromethyl)phenyl]-1-methyl-4-[4-(1H-pyrrolo[2,3-b]pyridin-5-yl)-2-pyridinyl]imidazol-2-one is sourced from PubChem (CID 67054822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).