4-[(2R)-2-(1H-pyrazol-4-yl)-4-[2-[6-(trifluoromethyl)imidazo[1,2-a]pyridin-3-yl]pyrimidin-4-yl]piperazin-1-yl]thiane 1,1-dioxide

C24H25F3N8O2S — CID 139357058

IUPAC4-[(2R)-2-(1H-pyrazol-4-yl)-4-[2-[6-(trifluoromethyl)imidazo[1,2-a]pyridin-3-yl]pyrimidin-4-yl]piperazin-1-yl]thiane 1,1-dioxide
SMILESO=S1(=O)CCC(N2CCN(c3ccnc(-c4cnc5ccc(C(F)(F)F)cn45)n3)C[C@H]2c2cn[nH]c2)CC1
InChIInChI=1S/C24H25F3N8O2S/c25-24(26,27)17-1-2-21-29-13-19(35(21)14-17)23-28-6-3-22(32-23)33-7-8-34(18-4-9-38(36,37)10-5-18)20(15-33)16-11-30-31-12-16/h1-3,6,11-14,18,20H,4-5,7-10,15H2,(H,30,31)/t20-/m0/s1
InChIKeySTTANADZLKZHIA-FQEVSTJZSA-N
MW546.58 g/mol
LogP2.97
Rot. Bonds4

About 4-[(2R)-2-(1H-pyrazol-4-yl)-4-[2-[6-(trifluoromethyl)imidazo[1,2-a]pyridin-3-yl]pyrimidin-4-yl]piperazin-1-yl]thiane 1,1-dioxide

4-[(2R)-2-(1H-pyrazol-4-yl)-4-[2-[6-(trifluoromethyl)imidazo[1,2-a]pyridin-3-yl]pyrimidin-4-yl]piperazin-1-yl]thiane 1,1-dioxide (PubChem CID 139357058) has the molecular formula C24H25F3N8O2S and a molecular weight of 546.58 g/mol. Its IUPAC name is 4-[(2R)-2-(1H-pyrazol-4-yl)-4-[2-[6-(trifluoromethyl)imidazo[1,2-a]pyridin-3-yl]pyrimidin-4-yl]piperazin-1-yl]thiane 1,1-dioxide.

Molecular Properties

Compound Name4-[(2R)-2-(1H-pyrazol-4-yl)-4-[2-[6-(trifluoromethyl)imidazo[1,2-a]pyridin-3-yl]pyrimidin-4-yl]piperazin-1-yl]thiane 1,1-dioxide
PubChem CID139357058
Molecular FormulaC24H25F3N8O2S
Molecular Weight546.58 g/mol
Exact Mass546.18
IUPAC Name4-[(2R)-2-(1H-pyrazol-4-yl)-4-[2-[6-(trifluoromethyl)imidazo[1,2-a]pyridin-3-yl]pyrimidin-4-yl]piperazin-1-yl]thiane 1,1-dioxide
SMILESO=S1(=O)CCC(N2CCN(c3ccnc(-c4cnc5ccc(C(F)(F)F)cn45)n3)C[C@H]2c2cn[nH]c2)CC1
InChIInChI=1S/C24H25F3N8O2S/c25-24(26,27)17-1-2-21-29-13-19(35(21)14-17)23-28-6-3-22(32-23)33-7-8-34(18-4-9-38(36,37)10-5-18)20(15-33)16-11-30-31-12-16/h1-3,6,11-14,18,20H,4-5,7-10,15H2,(H,30,31)/t20-/m0/s1
InChIKeySTTANADZLKZHIA-FQEVSTJZSA-N
XLogP2.97
TPSA112.38 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500546.58
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 4-[(2R)-2-(1H-pyrazol-4-yl)-4-[2-[6-(trifluoromethyl)imidazo[1,2-a]pyridin-3-yl]pyrimidin-4-yl]piperazin-1-yl]thiane 1,1-dioxide?
The IUPAC name of 4-[(2R)-2-(1H-pyrazol-4-yl)-4-[2-[6-(trifluoromethyl)imidazo[1,2-a]pyridin-3-yl]pyrimidin-4-yl]piperazin-1-yl]thiane 1,1-dioxide (CID 139357058) is 4-[(2R)-2-(1H-pyrazol-4-yl)-4-[2-[6-(trifluoromethyl)imidazo[1,2-a]pyridin-3-yl]pyrimidin-4-yl]piperazin-1-yl]thiane 1,1-dioxide.
What is the SMILES notation for 4-[(2R)-2-(1H-pyrazol-4-yl)-4-[2-[6-(trifluoromethyl)imidazo[1,2-a]pyridin-3-yl]pyrimidin-4-yl]piperazin-1-yl]thiane 1,1-dioxide?
The canonical SMILES for 4-[(2R)-2-(1H-pyrazol-4-yl)-4-[2-[6-(trifluoromethyl)imidazo[1,2-a]pyridin-3-yl]pyrimidin-4-yl]piperazin-1-yl]thiane 1,1-dioxide is O=S1(=O)CCC(N2CCN(c3ccnc(-c4cnc5ccc(C(F)(F)F)cn45)n3)C[C@H]2c2cn[nH]c2)CC1.
What is the InChIKey of 4-[(2R)-2-(1H-pyrazol-4-yl)-4-[2-[6-(trifluoromethyl)imidazo[1,2-a]pyridin-3-yl]pyrimidin-4-yl]piperazin-1-yl]thiane 1,1-dioxide?
The InChIKey is STTANADZLKZHIA-FQEVSTJZSA-N. The full InChI is InChI=1S/C24H25F3N8O2S/c25-24(26,27)17-1-2-21-29-13-19(35(21)14-17)23-28-6-3-22(32-23)33-7-8-34(18-4-9-38(36,37)10-5-18)20(15-33)16-11-30-31-12-16/h1-3,6,11-14,18,20H,4-5,7-10,15H2,(H,30,31)/t20-/m0/s1.
What are the key properties of 4-[(2R)-2-(1H-pyrazol-4-yl)-4-[2-[6-(trifluoromethyl)imidazo[1,2-a]pyridin-3-yl]pyrimidin-4-yl]piperazin-1-yl]thiane 1,1-dioxide?
4-[(2R)-2-(1H-pyrazol-4-yl)-4-[2-[6-(trifluoromethyl)imidazo[1,2-a]pyridin-3-yl]pyrimidin-4-yl]piperazin-1-yl]thiane 1,1-dioxide has a molecular weight of 546.58 g/mol, XLogP of 2.97, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2R)-2-(1H-pyrazol-4-yl)-4-[2-[6-(trifluoromethyl)imidazo[1,2-a]pyridin-3-yl]pyrimidin-4-yl]piperazin-1-yl]thiane 1,1-dioxide is sourced from PubChem (CID 139357058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).