dimethyl-[(3S,5R)-5-(3-methylpyrazolidin-4-yl)-1-[2-[6-(trifluoromethyl)imidazo[1,2-a]pyridin-3-yl]pyrimidin-4-yl]piperidin-3-yl]imino-oxo-λ6-sulfane

C23H29F3N8OS — CID 155922302

About dimethyl-[(3S,5R)-5-(3-methylpyrazolidin-4-yl)-1-[2-[6-(trifluoromethyl)imidazo[1,2-a]pyridin-3-yl]pyrimidin-4-yl]piperidin-3-yl]imino-oxo-λ6-sulfane

dimethyl-[(3S,5R)-5-(3-methylpyrazolidin-4-yl)-1-[2-[6-(trifluoromethyl)imidazo[1,2-a]pyridin-3-yl]pyrimidin-4-yl]piperidin-3-yl]imino-oxo-λ6-sulfane (PubChem CID 155922302) has the molecular formula C23H29F3N8OS and a molecular weight of 522.60 g/mol. Its IUPAC name is dimethyl-[(3S,5R)-5-(3-methylpyrazolidin-4-yl)-1-[2-[6-(trifluoromethyl)imidazo[1,2-a]pyridin-3-yl]pyrimidin-4-yl]piperidin-3-yl]imino-oxo-λ6-sulfane.

Molecular Properties

• Compound Name: dimethyl-[(3S,5R)-5-(3-methylpyrazolidin-4-yl)-1-[2-[6-(trifluoromethyl)imidazo[1,2-a]pyridin-3-yl]pyrimidin-4-yl]piperidin-3-yl]imino-oxo-λ6-sulfane
• PubChem CID: 155922302
• Molecular Formula: C23H29F3N8OS
• Molecular Weight: 522.60 g/mol
• Exact Mass: 522.21
• IUPAC Name: dimethyl-[(3S,5R)-5-(3-methylpyrazolidin-4-yl)-1-[2-[6-(trifluoromethyl)imidazo[1,2-a]pyridin-3-yl]pyrimidin-4-yl]piperidin-3-yl]imino-oxo-λ6-sulfane
• SMILES: CC1NNCC1[C@H]1C[C@H](N=S(C)(C)=O)CN(c2ccnc(-c3cnc4ccc(C(F)(F)F)cn34)n2)C1
• InChI: InChI=1S/C23H29F3N8OS/c1-14-18(9-29-31-14)15-8-17(32-36(2,3)35)13-33(11-15)21-6-7-27-22(30-21)19-10-28-20-5-4-16(12-34(19)20)23(24,25)26/h4-7,10,12,14-15,17-18,29,31H,8-9,11,13H2,1-3H3/t14?,15-,17-,18?/m0/s1
• InChIKey: AMYUNEBORSXRHB-FYRJDAGRSA-N
• XLogP: 2.85
• TPSA: 99.81 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	522.60
LogP ≤ 5	2.85
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of dimethyl-[(3S,5R)-5-(3-methylpyrazolidin-4-yl)-1-[2-[6-(trifluoromethyl)imidazo[1,2-a]pyridin-3-yl]pyrimidin-4-yl]piperidin-3-yl]imino-oxo-λ6-sulfane?

The IUPAC name of dimethyl-[(3S,5R)-5-(3-methylpyrazolidin-4-yl)-1-[2-[6-(trifluoromethyl)imidazo[1,2-a]pyridin-3-yl]pyrimidin-4-yl]piperidin-3-yl]imino-oxo-λ6-sulfane (CID 155922302) is dimethyl-[(3S,5R)-5-(3-methylpyrazolidin-4-yl)-1-[2-[6-(trifluoromethyl)imidazo[1,2-a]pyridin-3-yl]pyrimidin-4-yl]piperidin-3-yl]imino-oxo-λ6-sulfane.

What is the SMILES notation for dimethyl-[(3S,5R)-5-(3-methylpyrazolidin-4-yl)-1-[2-[6-(trifluoromethyl)imidazo[1,2-a]pyridin-3-yl]pyrimidin-4-yl]piperidin-3-yl]imino-oxo-λ6-sulfane?

The canonical SMILES for dimethyl-[(3S,5R)-5-(3-methylpyrazolidin-4-yl)-1-[2-[6-(trifluoromethyl)imidazo[1,2-a]pyridin-3-yl]pyrimidin-4-yl]piperidin-3-yl]imino-oxo-λ6-sulfane is CC1NNCC1[C@H]1C[C@H](N=S(C)(C)=O)CN(c2ccnc(-c3cnc4ccc(C(F)(F)F)cn34)n2)C1.

What is the InChIKey of dimethyl-[(3S,5R)-5-(3-methylpyrazolidin-4-yl)-1-[2-[6-(trifluoromethyl)imidazo[1,2-a]pyridin-3-yl]pyrimidin-4-yl]piperidin-3-yl]imino-oxo-λ6-sulfane?

The InChIKey is AMYUNEBORSXRHB-FYRJDAGRSA-N. The full InChI is InChI=1S/C23H29F3N8OS/c1-14-18(9-29-31-14)15-8-17(32-36(2,3)35)13-33(11-15)21-6-7-27-22(30-21)19-10-28-20-5-4-16(12-34(19)20)23(24,25)26/h4-7,10,12,14-15,17-18,29,31H,8-9,11,13H2,1-3H3/t14?,15-,17-,18?/m0/s1.

What are the key properties of dimethyl-[(3S,5R)-5-(3-methylpyrazolidin-4-yl)-1-[2-[6-(trifluoromethyl)imidazo[1,2-a]pyridin-3-yl]pyrimidin-4-yl]piperidin-3-yl]imino-oxo-λ6-sulfane?

dimethyl-[(3S,5R)-5-(3-methylpyrazolidin-4-yl)-1-[2-[6-(trifluoromethyl)imidazo[1,2-a]pyridin-3-yl]pyrimidin-4-yl]piperidin-3-yl]imino-oxo-λ6-sulfane has a molecular weight of 522.60 g/mol, XLogP of 2.85, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for dimethyl-[(3S,5R)-5-(3-methylpyrazolidin-4-yl)-1-[2-[6-(trifluoromethyl)imidazo[1,2-a]pyridin-3-yl]pyrimidin-4-yl]piperidin-3-yl]imino-oxo-λ6-sulfane is sourced from PubChem (CID 155922302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).