N-[5-[2-[1-methyl-2-oxo-3-[4-piperidin-1-yl-3-(trifluoromethyl)phenyl]imidazol-4-yl]-4-pyridinyl]-2-pyridinyl]methanesulfonamide

C27H27F3N6O3S — CID 149095359

IUPACN-[5-[2-[1-methyl-2-oxo-3-[4-piperidin-1-yl-3-(trifluoromethyl)phenyl]imidazol-4-yl]-4-pyridinyl]-2-pyridinyl]methanesulfonamide
SMILESCn1cc(-c2cc(-c3ccc(NS(C)(=O)=O)nc3)ccn2)n(-c2ccc(N3CCCCC3)c(C(F)(F)F)c2)c1=O
InChIInChI=1S/C27H27F3N6O3S/c1-34-17-24(22-14-18(10-11-31-22)19-6-9-25(32-16-19)33-40(2,38)39)36(26(34)37)20-7-8-23(21(15-20)27(28,29)30)35-12-4-3-5-13-35/h6-11,14-17H,3-5,12-13H2,1-2H3,(H,32,33)
InChIKeyQTMLSTPMRUBSAX-UHFFFAOYSA-N
MW572.61 g/mol
LogP4.68
Rot. Bonds6

About N-[5-[2-[1-methyl-2-oxo-3-[4-piperidin-1-yl-3-(trifluoromethyl)phenyl]imidazol-4-yl]-4-pyridinyl]-2-pyridinyl]methanesulfonamide

N-[5-[2-[1-methyl-2-oxo-3-[4-piperidin-1-yl-3-(trifluoromethyl)phenyl]imidazol-4-yl]-4-pyridinyl]-2-pyridinyl]methanesulfonamide (PubChem CID 149095359) has the molecular formula C27H27F3N6O3S and a molecular weight of 572.61 g/mol. Its IUPAC name is N-[5-[2-[1-methyl-2-oxo-3-[4-piperidin-1-yl-3-(trifluoromethyl)phenyl]imidazol-4-yl]-4-pyridinyl]-2-pyridinyl]methanesulfonamide.

Molecular Properties

Compound NameN-[5-[2-[1-methyl-2-oxo-3-[4-piperidin-1-yl-3-(trifluoromethyl)phenyl]imidazol-4-yl]-4-pyridinyl]-2-pyridinyl]methanesulfonamide
PubChem CID149095359
Molecular FormulaC27H27F3N6O3S
Molecular Weight572.61 g/mol
Exact Mass572.18
IUPAC NameN-[5-[2-[1-methyl-2-oxo-3-[4-piperidin-1-yl-3-(trifluoromethyl)phenyl]imidazol-4-yl]-4-pyridinyl]-2-pyridinyl]methanesulfonamide
SMILESCn1cc(-c2cc(-c3ccc(NS(C)(=O)=O)nc3)ccn2)n(-c2ccc(N3CCCCC3)c(C(F)(F)F)c2)c1=O
InChIInChI=1S/C27H27F3N6O3S/c1-34-17-24(22-14-18(10-11-31-22)19-6-9-25(32-16-19)33-40(2,38)39)36(26(34)37)20-7-8-23(21(15-20)27(28,29)30)35-12-4-3-5-13-35/h6-11,14-17H,3-5,12-13H2,1-2H3,(H,32,33)
InChIKeyQTMLSTPMRUBSAX-UHFFFAOYSA-N
XLogP4.68
TPSA102.12 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500572.61
LogP ≤ 54.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

4-[4-(4-aminophenyl)-2-pyridinyl]-1-methyl-3-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]imidazol-2-one
CID 51036333
4-[4-[6-amino-5-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]-1-methyl-3-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]imidazol-2-one
CID 51036135
1-methyl-3-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]-4-[4-[3-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-2-pyridinyl]imidazol-2-one
CID 87251576
1-methyl-4-[4-(6-methyl-7H-cyclopenta[b]pyridin-3-yl)-2-pyridinyl]-3-[4-(4-methylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]imidazol-2-one
CID 146989543
5-[5-[4-[6-amino-5-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]-3-methyl-2-oxoimidazol-1-yl]-2-(4-methylpiperazin-1-yl)benzonitrile
CID 51037166
9-(6-methyl-3-pyridinyl)-1-[4-piperidin-1-yl-3-(trifluoromethyl)phenyl]benzo[h][1,6]naphthyridin-2-one
CID 58525213
2-[4-[5-[4-[4-amino-3-(trifluoromethyl)phenyl]-2-pyridinyl]-3-methyl-2-oxoimidazol-1-yl]phenyl]-2-methylpropanenitrile
CID 51037576
1-methyl-3-[4-(4-methylpiperazin-1-yl)phenyl]-4-[4-(1H-pyrrolo[2,3-b]pyridin-5-yl)-2-pyridinyl]imidazol-2-one
CID 51035923
2-(6-methoxy-3-pyridinyl)-10-[4-piperidin-1-yl-3-(trifluoromethyl)phenyl]pyrido[3,2-c][1,5]naphthyridin-9-one
CID 122642333
2-[4-[3-methyl-2-oxo-5-[4-[3-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-2-pyridinyl]imidazol-1-yl]phenyl]butanenitrile
CID 123622101
2-methyl-2-[4-[3-methyl-2-oxo-5-[4-[5-(trifluoromethyl)-7H-cyclopenta[b]pyridin-3-yl]-2-pyridinyl]imidazol-1-yl]phenyl]propanenitrile
CID 159455236
8-(6-methoxy-3-pyridinyl)-3-methyl-1-[4-pyrazol-1-yl-3-(trifluoromethyl)phenyl]imidazo[4,5-c]quinolin-2-one
CID 11977654

Frequently Asked Questions

What is the IUPAC name of N-[5-[2-[1-methyl-2-oxo-3-[4-piperidin-1-yl-3-(trifluoromethyl)phenyl]imidazol-4-yl]-4-pyridinyl]-2-pyridinyl]methanesulfonamide?
The IUPAC name of N-[5-[2-[1-methyl-2-oxo-3-[4-piperidin-1-yl-3-(trifluoromethyl)phenyl]imidazol-4-yl]-4-pyridinyl]-2-pyridinyl]methanesulfonamide (CID 149095359) is N-[5-[2-[1-methyl-2-oxo-3-[4-piperidin-1-yl-3-(trifluoromethyl)phenyl]imidazol-4-yl]-4-pyridinyl]-2-pyridinyl]methanesulfonamide.
What is the SMILES notation for N-[5-[2-[1-methyl-2-oxo-3-[4-piperidin-1-yl-3-(trifluoromethyl)phenyl]imidazol-4-yl]-4-pyridinyl]-2-pyridinyl]methanesulfonamide?
The canonical SMILES for N-[5-[2-[1-methyl-2-oxo-3-[4-piperidin-1-yl-3-(trifluoromethyl)phenyl]imidazol-4-yl]-4-pyridinyl]-2-pyridinyl]methanesulfonamide is Cn1cc(-c2cc(-c3ccc(NS(C)(=O)=O)nc3)ccn2)n(-c2ccc(N3CCCCC3)c(C(F)(F)F)c2)c1=O.
What is the InChIKey of N-[5-[2-[1-methyl-2-oxo-3-[4-piperidin-1-yl-3-(trifluoromethyl)phenyl]imidazol-4-yl]-4-pyridinyl]-2-pyridinyl]methanesulfonamide?
The InChIKey is QTMLSTPMRUBSAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27F3N6O3S/c1-34-17-24(22-14-18(10-11-31-22)19-6-9-25(32-16-19)33-40(2,38)39)36(26(34)37)20-7-8-23(21(15-20)27(28,29)30)35-12-4-3-5-13-35/h6-11,14-17H,3-5,12-13H2,1-2H3,(H,32,33).
What are the key properties of N-[5-[2-[1-methyl-2-oxo-3-[4-piperidin-1-yl-3-(trifluoromethyl)phenyl]imidazol-4-yl]-4-pyridinyl]-2-pyridinyl]methanesulfonamide?
N-[5-[2-[1-methyl-2-oxo-3-[4-piperidin-1-yl-3-(trifluoromethyl)phenyl]imidazol-4-yl]-4-pyridinyl]-2-pyridinyl]methanesulfonamide has a molecular weight of 572.61 g/mol, XLogP of 4.68, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[2-[1-methyl-2-oxo-3-[4-piperidin-1-yl-3-(trifluoromethyl)phenyl]imidazol-4-yl]-4-pyridinyl]-2-pyridinyl]methanesulfonamide is sourced from PubChem (CID 149095359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).