6-[(2S)-2-(1H-pyrazol-4-yl)-4-[2-[6-(trifluoromethyl)imidazo[1,2-a]pyridin-3-yl]pyrimidin-4-yl]piperazin-1-yl]-2λ6-thiaspiro[3.3]heptane 2,2-dioxide

C25H25F3N8O2S — CID 139344337

IUPAC6-[(2S)-2-(1H-pyrazol-4-yl)-4-[2-[6-(trifluoromethyl)imidazo[1,2-a]pyridin-3-yl]pyrimidin-4-yl]piperazin-1-yl]-2λ6-thiaspiro[3.3]heptane 2,2-dioxide
SMILESO=S1(=O)CC2(CC(N3CCN(c4ccnc(-c5cnc6ccc(C(F)(F)F)cn56)n4)C[C@@H]3c3cn[nH]c3)C2)C1
InChIInChI=1S/C25H25F3N8O2S/c26-25(27,28)17-1-2-21-30-11-19(36(21)12-17)23-29-4-3-22(33-23)34-5-6-35(20(13-34)16-9-31-32-10-16)18-7-24(8-18)14-39(37,38)15-24/h1-4,9-12,18,20H,5-8,13-15H2,(H,31,32)/t20-/m1/s1
InChIKeyAXEIUCGHPXPZCW-HXUWFJFHSA-N
MW558.59 g/mol
LogP2.97
Rot. Bonds4

About 6-[(2S)-2-(1H-pyrazol-4-yl)-4-[2-[6-(trifluoromethyl)imidazo[1,2-a]pyridin-3-yl]pyrimidin-4-yl]piperazin-1-yl]-2λ6-thiaspiro[3.3]heptane 2,2-dioxide

6-[(2S)-2-(1H-pyrazol-4-yl)-4-[2-[6-(trifluoromethyl)imidazo[1,2-a]pyridin-3-yl]pyrimidin-4-yl]piperazin-1-yl]-2λ6-thiaspiro[3.3]heptane 2,2-dioxide (PubChem CID 139344337) has the molecular formula C25H25F3N8O2S and a molecular weight of 558.59 g/mol. Its IUPAC name is 6-[(2S)-2-(1H-pyrazol-4-yl)-4-[2-[6-(trifluoromethyl)imidazo[1,2-a]pyridin-3-yl]pyrimidin-4-yl]piperazin-1-yl]-2λ6-thiaspiro[3.3]heptane 2,2-dioxide.

Molecular Properties

Compound Name6-[(2S)-2-(1H-pyrazol-4-yl)-4-[2-[6-(trifluoromethyl)imidazo[1,2-a]pyridin-3-yl]pyrimidin-4-yl]piperazin-1-yl]-2λ6-thiaspiro[3.3]heptane 2,2-dioxide
PubChem CID139344337
Molecular FormulaC25H25F3N8O2S
Molecular Weight558.59 g/mol
Exact Mass558.18
IUPAC Name6-[(2S)-2-(1H-pyrazol-4-yl)-4-[2-[6-(trifluoromethyl)imidazo[1,2-a]pyridin-3-yl]pyrimidin-4-yl]piperazin-1-yl]-2λ6-thiaspiro[3.3]heptane 2,2-dioxide
SMILESO=S1(=O)CC2(CC(N3CCN(c4ccnc(-c5cnc6ccc(C(F)(F)F)cn56)n4)C[C@@H]3c3cn[nH]c3)C2)C1
InChIInChI=1S/C25H25F3N8O2S/c26-25(27,28)17-1-2-21-30-11-19(36(21)12-17)23-29-4-3-22(33-23)34-5-6-35(20(13-34)16-9-31-32-10-16)18-7-24(8-18)14-39(37,38)15-24/h1-4,9-12,18,20H,5-8,13-15H2,(H,31,32)/t20-/m1/s1
InChIKeyAXEIUCGHPXPZCW-HXUWFJFHSA-N
XLogP2.97
TPSA112.38 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500558.59
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 6-[(2S)-2-(1H-pyrazol-4-yl)-4-[2-[6-(trifluoromethyl)imidazo[1,2-a]pyridin-3-yl]pyrimidin-4-yl]piperazin-1-yl]-2λ6-thiaspiro[3.3]heptane 2,2-dioxide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[(2S)-2-(1H-pyrazol-4-yl)-4-[2-[6-(trifluoromethyl)imidazo[1,2-a]pyridin-3-yl]pyrimidin-4-yl]piperazin-1-yl]-2λ6-thiaspiro[3.3]heptane 2,2-dioxide?
The IUPAC name of 6-[(2S)-2-(1H-pyrazol-4-yl)-4-[2-[6-(trifluoromethyl)imidazo[1,2-a]pyridin-3-yl]pyrimidin-4-yl]piperazin-1-yl]-2λ6-thiaspiro[3.3]heptane 2,2-dioxide (CID 139344337) is 6-[(2S)-2-(1H-pyrazol-4-yl)-4-[2-[6-(trifluoromethyl)imidazo[1,2-a]pyridin-3-yl]pyrimidin-4-yl]piperazin-1-yl]-2λ6-thiaspiro[3.3]heptane 2,2-dioxide.
What is the SMILES notation for 6-[(2S)-2-(1H-pyrazol-4-yl)-4-[2-[6-(trifluoromethyl)imidazo[1,2-a]pyridin-3-yl]pyrimidin-4-yl]piperazin-1-yl]-2λ6-thiaspiro[3.3]heptane 2,2-dioxide?
The canonical SMILES for 6-[(2S)-2-(1H-pyrazol-4-yl)-4-[2-[6-(trifluoromethyl)imidazo[1,2-a]pyridin-3-yl]pyrimidin-4-yl]piperazin-1-yl]-2λ6-thiaspiro[3.3]heptane 2,2-dioxide is O=S1(=O)CC2(CC(N3CCN(c4ccnc(-c5cnc6ccc(C(F)(F)F)cn56)n4)C[C@@H]3c3cn[nH]c3)C2)C1.
What is the InChIKey of 6-[(2S)-2-(1H-pyrazol-4-yl)-4-[2-[6-(trifluoromethyl)imidazo[1,2-a]pyridin-3-yl]pyrimidin-4-yl]piperazin-1-yl]-2λ6-thiaspiro[3.3]heptane 2,2-dioxide?
The InChIKey is AXEIUCGHPXPZCW-HXUWFJFHSA-N. The full InChI is InChI=1S/C25H25F3N8O2S/c26-25(27,28)17-1-2-21-30-11-19(36(21)12-17)23-29-4-3-22(33-23)34-5-6-35(20(13-34)16-9-31-32-10-16)18-7-24(8-18)14-39(37,38)15-24/h1-4,9-12,18,20H,5-8,13-15H2,(H,31,32)/t20-/m1/s1.
What are the key properties of 6-[(2S)-2-(1H-pyrazol-4-yl)-4-[2-[6-(trifluoromethyl)imidazo[1,2-a]pyridin-3-yl]pyrimidin-4-yl]piperazin-1-yl]-2λ6-thiaspiro[3.3]heptane 2,2-dioxide?
6-[(2S)-2-(1H-pyrazol-4-yl)-4-[2-[6-(trifluoromethyl)imidazo[1,2-a]pyridin-3-yl]pyrimidin-4-yl]piperazin-1-yl]-2λ6-thiaspiro[3.3]heptane 2,2-dioxide has a molecular weight of 558.59 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 6-[(2S)-2-(1H-pyrazol-4-yl)-4-[2-[6-(trifluoromethyl)imidazo[1,2-a]pyridin-3-yl]pyrimidin-4-yl]piperazin-1-yl]-2λ6-thiaspiro[3.3]heptane 2,2-dioxide is sourced from PubChem (CID 139344337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).