N-[[3-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-2-[3-(trifluoromethyl)phenyl]imidazo[1,2-a]pyridin-6-yl]methyl]methanesulfonamide

C28H25F3N6O2S — CID 58824400

IUPACN-[[3-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-2-[3-(trifluoromethyl)phenyl]imidazo[1,2-a]pyridin-6-yl]methyl]methanesulfonamide
SMILESC[C@H](Nc1nccc(-c2c(-c3cccc(C(F)(F)F)c3)nc3ccc(CNS(C)(=O)=O)cn23)n1)c1ccccc1
InChIInChI=1S/C28H25F3N6O2S/c1-18(20-7-4-3-5-8-20)34-27-32-14-13-23(35-27)26-25(21-9-6-10-22(15-21)28(29,30)31)36-24-12-11-19(17-37(24)26)16-33-40(2,38)39/h3-15,17-18,33H,16H2,1-2H3,(H,32,34,35)/t18-/m0/s1
InChIKeyNWLWPPJFJRNDNP-SFHVURJKSA-N
MW566.61 g/mol
LogP5.70
Rot. Bonds8

About N-[[3-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-2-[3-(trifluoromethyl)phenyl]imidazo[1,2-a]pyridin-6-yl]methyl]methanesulfonamide

N-[[3-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-2-[3-(trifluoromethyl)phenyl]imidazo[1,2-a]pyridin-6-yl]methyl]methanesulfonamide (PubChem CID 58824400) has the molecular formula C28H25F3N6O2S and a molecular weight of 566.61 g/mol. Its IUPAC name is N-[[3-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-2-[3-(trifluoromethyl)phenyl]imidazo[1,2-a]pyridin-6-yl]methyl]methanesulfonamide.

Molecular Properties

Compound NameN-[[3-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-2-[3-(trifluoromethyl)phenyl]imidazo[1,2-a]pyridin-6-yl]methyl]methanesulfonamide
PubChem CID58824400
Molecular FormulaC28H25F3N6O2S
Molecular Weight566.61 g/mol
Exact Mass566.17
IUPAC NameN-[[3-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-2-[3-(trifluoromethyl)phenyl]imidazo[1,2-a]pyridin-6-yl]methyl]methanesulfonamide
SMILESC[C@H](Nc1nccc(-c2c(-c3cccc(C(F)(F)F)c3)nc3ccc(CNS(C)(=O)=O)cn23)n1)c1ccccc1
InChIInChI=1S/C28H25F3N6O2S/c1-18(20-7-4-3-5-8-20)34-27-32-14-13-23(35-27)26-25(21-9-6-10-22(15-21)28(29,30)31)36-24-12-11-19(17-37(24)26)16-33-40(2,38)39/h3-15,17-18,33H,16H2,1-2H3,(H,32,34,35)/t18-/m0/s1
InChIKeyNWLWPPJFJRNDNP-SFHVURJKSA-N
XLogP5.70
TPSA101.28 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.61
LogP ≤ 55.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze N-[[3-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-2-[3-(trifluoromethyl)phenyl]imidazo[1,2-a]pyridin-6-yl]methyl]methanesulfonamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[[3-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-2-[3-(trifluoromethyl)phenyl]imidazo[1,2-a]pyridin-6-yl]methyl]methanesulfonamide?
The IUPAC name of N-[[3-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-2-[3-(trifluoromethyl)phenyl]imidazo[1,2-a]pyridin-6-yl]methyl]methanesulfonamide (CID 58824400) is N-[[3-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-2-[3-(trifluoromethyl)phenyl]imidazo[1,2-a]pyridin-6-yl]methyl]methanesulfonamide.
What is the SMILES notation for N-[[3-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-2-[3-(trifluoromethyl)phenyl]imidazo[1,2-a]pyridin-6-yl]methyl]methanesulfonamide?
The canonical SMILES for N-[[3-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-2-[3-(trifluoromethyl)phenyl]imidazo[1,2-a]pyridin-6-yl]methyl]methanesulfonamide is C[C@H](Nc1nccc(-c2c(-c3cccc(C(F)(F)F)c3)nc3ccc(CNS(C)(=O)=O)cn23)n1)c1ccccc1.
What is the InChIKey of N-[[3-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-2-[3-(trifluoromethyl)phenyl]imidazo[1,2-a]pyridin-6-yl]methyl]methanesulfonamide?
The InChIKey is NWLWPPJFJRNDNP-SFHVURJKSA-N. The full InChI is InChI=1S/C28H25F3N6O2S/c1-18(20-7-4-3-5-8-20)34-27-32-14-13-23(35-27)26-25(21-9-6-10-22(15-21)28(29,30)31)36-24-12-11-19(17-37(24)26)16-33-40(2,38)39/h3-15,17-18,33H,16H2,1-2H3,(H,32,34,35)/t18-/m0/s1.
What are the key properties of N-[[3-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-2-[3-(trifluoromethyl)phenyl]imidazo[1,2-a]pyridin-6-yl]methyl]methanesulfonamide?
N-[[3-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-2-[3-(trifluoromethyl)phenyl]imidazo[1,2-a]pyridin-6-yl]methyl]methanesulfonamide has a molecular weight of 566.61 g/mol, XLogP of 5.70, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-2-[3-(trifluoromethyl)phenyl]imidazo[1,2-a]pyridin-6-yl]methyl]methanesulfonamide is sourced from PubChem (CID 58824400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).