4-[(2S)-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 139357057

IUPAC4-[(2S)-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-/m1/s1
InChIKeySTTANADZLKZHIA-HXUWFJFHSA-N
MW546.58 g/mol
LogP2.97
Rot. Bonds4

About 4-[(2S)-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-[(2S)-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 139357057) has the molecular formula C24H25F3N8O2S and a molecular weight of 546.58 g/mol. Its IUPAC name is 4-[(2S)-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-[(2S)-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 CID139357057
Molecular FormulaC24H25F3N8O2S
Molecular Weight546.58 g/mol
Exact Mass546.18
IUPAC Name4-[(2S)-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-/m1/s1
InChIKeySTTANADZLKZHIA-HXUWFJFHSA-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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Related Compounds

N-piperidin-4-yl-6-[6-(1H-pyrazol-5-yl)imidazo[1,2-a]pyridin-3-yl]pyridin-2-amine
CID 44448970
N-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-6-(1H-indazol-6-yl)imidazo[1,2-a]pyrazin-8-amine
CID 59473104
N-[(3S)-1-methylsulfonylpiperidin-3-yl]-3-(1H-pyrazolo[3,4-b]pyrazin-5-yl)pyridin-2-amine
CID 58177333
N-[(3S)-1-propylsulfonylpiperidin-3-yl]-3-(1H-pyrazolo[3,4-b]pyrazin-5-yl)pyridin-2-amine
CID 58177348
N-[(3S)-1-(2-methylpropylsulfonyl)piperidin-3-yl]-3-(1H-pyrazolo[3,4-b]pyrazin-5-yl)pyridin-2-amine
CID 58177364
US10544143, Example 582
CID 138687140
N-(2-(1-(Cyclopropylsulfonyl)-1H-pyrazol-4-yl)pyrimidin-4-yl)-1-isopropyl-2-methyl-1H-imidazo[4,5-c]pyridin-6-amine
CID 90183442
N-(5-(3-(1H-Pyrazol-3-yl)imidazo[1,2-a]pyridin-6-yl)pyridin-3-yl)-benzenesulfonamide
CID 52936957
6-methyl-N-(5-piperazin-1-yl-3-pyridinyl)-3-(1H-pyrazol-4-yl)imidazo[1,2-a]pyrazin-8-amine
CID 56658839
6-methyl-N-(2-piperazin-1-yl-4-pyridinyl)-3-(1H-pyrazol-4-yl)imidazo[1,2-a]pyrazin-8-amine
CID 56682674
7-[(6R)-6-methyl-3-(1-methylsulfonylpiperidin-4-yl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]-1H-imidazo[4,5-b]pyridine
CID 118720617
N-[(1S)-1-(5-fluoro-2-pyridinyl)ethyl]-1-(5-methyl-1H-pyrazol-3-yl)-3-propan-2-ylsulfonylpyrrolo[2,3-b]pyridin-6-amine
CID 155511395

Frequently Asked Questions

What is the IUPAC name of 4-[(2S)-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-[(2S)-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 139357057) is 4-[(2S)-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-[(2S)-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-[(2S)-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-[(2S)-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-HXUWFJFHSA-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-/m1/s1.
What are the key properties of 4-[(2S)-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-[(2S)-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-[(2S)-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 139357057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).