3-[4-[(3R,5S)-3,5-dimethyl-4-methylsulfonylpiperazin-1-yl]pyrimidin-2-yl]-6-(trifluoromethyl)imidazo[1,2-a]pyridine

C19H21F3N6O2S — CID 139344401

IUPAC3-[4-[(3R,5S)-3,5-dimethyl-4-methylsulfonylpiperazin-1-yl]pyrimidin-2-yl]-6-(trifluoromethyl)imidazo[1,2-a]pyridine
SMILESC[C@@H]1CN(c2ccnc(-c3cnc4ccc(C(F)(F)F)cn34)n2)C[C@H](C)N1S(C)(=O)=O
InChIInChI=1S/C19H21F3N6O2S/c1-12-9-26(10-13(2)28(12)31(3,29)30)17-6-7-23-18(25-17)15-8-24-16-5-4-14(11-27(15)16)19(20,21)22/h4-8,11-13H,9-10H2,1-3H3/t12-,13+
InChIKeyAGTZFSXWQFUCCZ-BETUJISGSA-N
MW454.48 g/mol
LogP2.67
Rot. Bonds3

About 3-[4-[(3R,5S)-3,5-dimethyl-4-methylsulfonylpiperazin-1-yl]pyrimidin-2-yl]-6-(trifluoromethyl)imidazo[1,2-a]pyridine

3-[4-[(3R,5S)-3,5-dimethyl-4-methylsulfonylpiperazin-1-yl]pyrimidin-2-yl]-6-(trifluoromethyl)imidazo[1,2-a]pyridine (PubChem CID 139344401) has the molecular formula C19H21F3N6O2S and a molecular weight of 454.48 g/mol. Its IUPAC name is 3-[4-[(3R,5S)-3,5-dimethyl-4-methylsulfonylpiperazin-1-yl]pyrimidin-2-yl]-6-(trifluoromethyl)imidazo[1,2-a]pyridine.

Molecular Properties

Compound Name3-[4-[(3R,5S)-3,5-dimethyl-4-methylsulfonylpiperazin-1-yl]pyrimidin-2-yl]-6-(trifluoromethyl)imidazo[1,2-a]pyridine
PubChem CID139344401
Molecular FormulaC19H21F3N6O2S
Molecular Weight454.48 g/mol
Exact Mass454.14
IUPAC Name3-[4-[(3R,5S)-3,5-dimethyl-4-methylsulfonylpiperazin-1-yl]pyrimidin-2-yl]-6-(trifluoromethyl)imidazo[1,2-a]pyridine
SMILESC[C@@H]1CN(c2ccnc(-c3cnc4ccc(C(F)(F)F)cn34)n2)C[C@H](C)N1S(C)(=O)=O
InChIInChI=1S/C19H21F3N6O2S/c1-12-9-26(10-13(2)28(12)31(3,29)30)17-6-7-23-18(25-17)15-8-24-16-5-4-14(11-27(15)16)19(20,21)22/h4-8,11-13H,9-10H2,1-3H3/t12-,13+
InChIKeyAGTZFSXWQFUCCZ-BETUJISGSA-N
XLogP2.67
TPSA83.70 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.48
LogP ≤ 52.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[(3R,5S)-3,5-dimethyl-4-methylsulfonylpiperazin-1-yl]pyrimidin-2-yl]-6-(trifluoromethyl)imidazo[1,2-a]pyridine?
The IUPAC name of 3-[4-[(3R,5S)-3,5-dimethyl-4-methylsulfonylpiperazin-1-yl]pyrimidin-2-yl]-6-(trifluoromethyl)imidazo[1,2-a]pyridine (CID 139344401) is 3-[4-[(3R,5S)-3,5-dimethyl-4-methylsulfonylpiperazin-1-yl]pyrimidin-2-yl]-6-(trifluoromethyl)imidazo[1,2-a]pyridine.
What is the SMILES notation for 3-[4-[(3R,5S)-3,5-dimethyl-4-methylsulfonylpiperazin-1-yl]pyrimidin-2-yl]-6-(trifluoromethyl)imidazo[1,2-a]pyridine?
The canonical SMILES for 3-[4-[(3R,5S)-3,5-dimethyl-4-methylsulfonylpiperazin-1-yl]pyrimidin-2-yl]-6-(trifluoromethyl)imidazo[1,2-a]pyridine is C[C@@H]1CN(c2ccnc(-c3cnc4ccc(C(F)(F)F)cn34)n2)C[C@H](C)N1S(C)(=O)=O.
What is the InChIKey of 3-[4-[(3R,5S)-3,5-dimethyl-4-methylsulfonylpiperazin-1-yl]pyrimidin-2-yl]-6-(trifluoromethyl)imidazo[1,2-a]pyridine?
The InChIKey is AGTZFSXWQFUCCZ-BETUJISGSA-N. The full InChI is InChI=1S/C19H21F3N6O2S/c1-12-9-26(10-13(2)28(12)31(3,29)30)17-6-7-23-18(25-17)15-8-24-16-5-4-14(11-27(15)16)19(20,21)22/h4-8,11-13H,9-10H2,1-3H3/t12-,13+.
What are the key properties of 3-[4-[(3R,5S)-3,5-dimethyl-4-methylsulfonylpiperazin-1-yl]pyrimidin-2-yl]-6-(trifluoromethyl)imidazo[1,2-a]pyridine?
3-[4-[(3R,5S)-3,5-dimethyl-4-methylsulfonylpiperazin-1-yl]pyrimidin-2-yl]-6-(trifluoromethyl)imidazo[1,2-a]pyridine has a molecular weight of 454.48 g/mol, XLogP of 2.67, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(3R,5S)-3,5-dimethyl-4-methylsulfonylpiperazin-1-yl]pyrimidin-2-yl]-6-(trifluoromethyl)imidazo[1,2-a]pyridine is sourced from PubChem (CID 139344401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).