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

C24H29F3N6O — CID 139344448

IUPAC3-[4-[(3R,5S)-3,5-dimethyl-4-(oxan-4-ylmethyl)piperazin-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)N1CC1CCOCC1
InChIInChI=1S/C24H29F3N6O/c1-16-12-31(13-17(2)32(16)14-18-6-9-34-10-7-18)22-5-8-28-23(30-22)20-11-29-21-4-3-19(15-33(20)21)24(25,26)27/h3-5,8,11,15-18H,6-7,9-10,12-14H2,1-2H3/t16-,17+
InChIKeyOWIXCVMYGUJRGC-CALCHBBNSA-N
MW474.53 g/mol
LogP4.14
Rot. Bonds4

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

3-[4-[(3R,5S)-3,5-dimethyl-4-(oxan-4-ylmethyl)piperazin-1-yl]pyrimidin-2-yl]-6-(trifluoromethyl)imidazo[1,2-a]pyridine (PubChem CID 139344448) has the molecular formula C24H29F3N6O and a molecular weight of 474.53 g/mol. Its IUPAC name is 3-[4-[(3R,5S)-3,5-dimethyl-4-(oxan-4-ylmethyl)piperazin-1-yl]pyrimidin-2-yl]-6-(trifluoromethyl)imidazo[1,2-a]pyridine.

Molecular Properties

Compound Name3-[4-[(3R,5S)-3,5-dimethyl-4-(oxan-4-ylmethyl)piperazin-1-yl]pyrimidin-2-yl]-6-(trifluoromethyl)imidazo[1,2-a]pyridine
PubChem CID139344448
Molecular FormulaC24H29F3N6O
Molecular Weight474.53 g/mol
Exact Mass474.24
IUPAC Name3-[4-[(3R,5S)-3,5-dimethyl-4-(oxan-4-ylmethyl)piperazin-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)N1CC1CCOCC1
InChIInChI=1S/C24H29F3N6O/c1-16-12-31(13-17(2)32(16)14-18-6-9-34-10-7-18)22-5-8-28-23(30-22)20-11-29-21-4-3-19(15-33(20)21)24(25,26)27/h3-5,8,11,15-18H,6-7,9-10,12-14H2,1-2H3/t16-,17+
InChIKeyOWIXCVMYGUJRGC-CALCHBBNSA-N
XLogP4.14
TPSA58.79 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.53
LogP ≤ 54.14
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-(oxan-4-ylmethyl)piperazin-1-yl]pyrimidin-2-yl]-6-(trifluoromethyl)imidazo[1,2-a]pyridine?
The IUPAC name of 3-[4-[(3R,5S)-3,5-dimethyl-4-(oxan-4-ylmethyl)piperazin-1-yl]pyrimidin-2-yl]-6-(trifluoromethyl)imidazo[1,2-a]pyridine (CID 139344448) is 3-[4-[(3R,5S)-3,5-dimethyl-4-(oxan-4-ylmethyl)piperazin-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-(oxan-4-ylmethyl)piperazin-1-yl]pyrimidin-2-yl]-6-(trifluoromethyl)imidazo[1,2-a]pyridine?
The canonical SMILES for 3-[4-[(3R,5S)-3,5-dimethyl-4-(oxan-4-ylmethyl)piperazin-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)N1CC1CCOCC1.
What is the InChIKey of 3-[4-[(3R,5S)-3,5-dimethyl-4-(oxan-4-ylmethyl)piperazin-1-yl]pyrimidin-2-yl]-6-(trifluoromethyl)imidazo[1,2-a]pyridine?
The InChIKey is OWIXCVMYGUJRGC-CALCHBBNSA-N. The full InChI is InChI=1S/C24H29F3N6O/c1-16-12-31(13-17(2)32(16)14-18-6-9-34-10-7-18)22-5-8-28-23(30-22)20-11-29-21-4-3-19(15-33(20)21)24(25,26)27/h3-5,8,11,15-18H,6-7,9-10,12-14H2,1-2H3/t16-,17+.
What are the key properties of 3-[4-[(3R,5S)-3,5-dimethyl-4-(oxan-4-ylmethyl)piperazin-1-yl]pyrimidin-2-yl]-6-(trifluoromethyl)imidazo[1,2-a]pyridine?
3-[4-[(3R,5S)-3,5-dimethyl-4-(oxan-4-ylmethyl)piperazin-1-yl]pyrimidin-2-yl]-6-(trifluoromethyl)imidazo[1,2-a]pyridine has a molecular weight of 474.53 g/mol, XLogP of 4.14, 4 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-(oxan-4-ylmethyl)piperazin-1-yl]pyrimidin-2-yl]-6-(trifluoromethyl)imidazo[1,2-a]pyridine is sourced from PubChem (CID 139344448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).