(3,3-difluorocyclobutyl)-[(2S,6R)-2,6-dimethyl-4-[2-[6-(trifluoromethyl)imidazo[1,2-a]pyridin-3-yl]pyrimidin-4-yl]piperazin-1-yl]methanone

C23H23F5N6O — CID 139344828

IUPAC(3,3-difluorocyclobutyl)-[(2S,6R)-2,6-dimethyl-4-[2-[6-(trifluoromethyl)imidazo[1,2-a]pyridin-3-yl]pyrimidin-4-yl]piperazin-1-yl]methanone
SMILESC[C@@H]1CN(c2ccnc(-c3cnc4ccc(C(F)(F)F)cn34)n2)C[C@H](C)N1C(=O)C1CC(F)(F)C1
InChIInChI=1S/C23H23F5N6O/c1-13-10-32(11-14(2)34(13)21(35)15-7-22(24,25)8-15)19-5-6-29-20(31-19)17-9-30-18-4-3-16(12-33(17)18)23(26,27)28/h3-6,9,12-15H,7-8,10-11H2,1-2H3/t13-,14+
InChIKeyWVMDTZWAJOOUHT-OKILXGFUSA-N
MW494.47 g/mol
LogP4.28
Rot. Bonds3

About (3,3-difluorocyclobutyl)-[(2S,6R)-2,6-dimethyl-4-[2-[6-(trifluoromethyl)imidazo[1,2-a]pyridin-3-yl]pyrimidin-4-yl]piperazin-1-yl]methanone

(3,3-difluorocyclobutyl)-[(2S,6R)-2,6-dimethyl-4-[2-[6-(trifluoromethyl)imidazo[1,2-a]pyridin-3-yl]pyrimidin-4-yl]piperazin-1-yl]methanone (PubChem CID 139344828) has the molecular formula C23H23F5N6O and a molecular weight of 494.47 g/mol. Its IUPAC name is (3,3-difluorocyclobutyl)-[(2S,6R)-2,6-dimethyl-4-[2-[6-(trifluoromethyl)imidazo[1,2-a]pyridin-3-yl]pyrimidin-4-yl]piperazin-1-yl]methanone.

Molecular Properties

Compound Name(3,3-difluorocyclobutyl)-[(2S,6R)-2,6-dimethyl-4-[2-[6-(trifluoromethyl)imidazo[1,2-a]pyridin-3-yl]pyrimidin-4-yl]piperazin-1-yl]methanone
PubChem CID139344828
Molecular FormulaC23H23F5N6O
Molecular Weight494.47 g/mol
Exact Mass494.19
IUPAC Name(3,3-difluorocyclobutyl)-[(2S,6R)-2,6-dimethyl-4-[2-[6-(trifluoromethyl)imidazo[1,2-a]pyridin-3-yl]pyrimidin-4-yl]piperazin-1-yl]methanone
SMILESC[C@@H]1CN(c2ccnc(-c3cnc4ccc(C(F)(F)F)cn34)n2)C[C@H](C)N1C(=O)C1CC(F)(F)C1
InChIInChI=1S/C23H23F5N6O/c1-13-10-32(11-14(2)34(13)21(35)15-7-22(24,25)8-15)19-5-6-29-20(31-19)17-9-30-18-4-3-16(12-33(17)18)23(26,27)28/h3-6,9,12-15H,7-8,10-11H2,1-2H3/t13-,14+
InChIKeyWVMDTZWAJOOUHT-OKILXGFUSA-N
XLogP4.28
TPSA66.63 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.47
LogP ≤ 54.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (3,3-difluorocyclobutyl)-[(2S,6R)-2,6-dimethyl-4-[2-[6-(trifluoromethyl)imidazo[1,2-a]pyridin-3-yl]pyrimidin-4-yl]piperazin-1-yl]methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3,3-difluorocyclobutyl)-[(2S,6R)-2,6-dimethyl-4-[2-[6-(trifluoromethyl)imidazo[1,2-a]pyridin-3-yl]pyrimidin-4-yl]piperazin-1-yl]methanone?
The IUPAC name of (3,3-difluorocyclobutyl)-[(2S,6R)-2,6-dimethyl-4-[2-[6-(trifluoromethyl)imidazo[1,2-a]pyridin-3-yl]pyrimidin-4-yl]piperazin-1-yl]methanone (CID 139344828) is (3,3-difluorocyclobutyl)-[(2S,6R)-2,6-dimethyl-4-[2-[6-(trifluoromethyl)imidazo[1,2-a]pyridin-3-yl]pyrimidin-4-yl]piperazin-1-yl]methanone.
What is the SMILES notation for (3,3-difluorocyclobutyl)-[(2S,6R)-2,6-dimethyl-4-[2-[6-(trifluoromethyl)imidazo[1,2-a]pyridin-3-yl]pyrimidin-4-yl]piperazin-1-yl]methanone?
The canonical SMILES for (3,3-difluorocyclobutyl)-[(2S,6R)-2,6-dimethyl-4-[2-[6-(trifluoromethyl)imidazo[1,2-a]pyridin-3-yl]pyrimidin-4-yl]piperazin-1-yl]methanone is C[C@@H]1CN(c2ccnc(-c3cnc4ccc(C(F)(F)F)cn34)n2)C[C@H](C)N1C(=O)C1CC(F)(F)C1.
What is the InChIKey of (3,3-difluorocyclobutyl)-[(2S,6R)-2,6-dimethyl-4-[2-[6-(trifluoromethyl)imidazo[1,2-a]pyridin-3-yl]pyrimidin-4-yl]piperazin-1-yl]methanone?
The InChIKey is WVMDTZWAJOOUHT-OKILXGFUSA-N. The full InChI is InChI=1S/C23H23F5N6O/c1-13-10-32(11-14(2)34(13)21(35)15-7-22(24,25)8-15)19-5-6-29-20(31-19)17-9-30-18-4-3-16(12-33(17)18)23(26,27)28/h3-6,9,12-15H,7-8,10-11H2,1-2H3/t13-,14+.
What are the key properties of (3,3-difluorocyclobutyl)-[(2S,6R)-2,6-dimethyl-4-[2-[6-(trifluoromethyl)imidazo[1,2-a]pyridin-3-yl]pyrimidin-4-yl]piperazin-1-yl]methanone?
(3,3-difluorocyclobutyl)-[(2S,6R)-2,6-dimethyl-4-[2-[6-(trifluoromethyl)imidazo[1,2-a]pyridin-3-yl]pyrimidin-4-yl]piperazin-1-yl]methanone has a molecular weight of 494.47 g/mol, XLogP of 4.28, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3,3-difluorocyclobutyl)-[(2S,6R)-2,6-dimethyl-4-[2-[6-(trifluoromethyl)imidazo[1,2-a]pyridin-3-yl]pyrimidin-4-yl]piperazin-1-yl]methanone is sourced from PubChem (CID 139344828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).