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

C25H25F3N8O2 — CID 139344719

IUPACoxan-4-yl-[2-(1H-pyrazol-4-yl)-4-[2-[6-(trifluoromethyl)imidazo[1,2-a]pyridin-3-yl]pyrimidin-4-yl]piperazin-1-yl]methanone
SMILESO=C(C1CCOCC1)N1CCN(c2ccnc(-c3cnc4ccc(C(F)(F)F)cn34)n2)CC1c1cn[nH]c1
InChIInChI=1S/C25H25F3N8O2/c26-25(27,28)18-1-2-21-30-13-19(36(21)14-18)23-29-6-3-22(33-23)34-7-8-35(20(15-34)17-11-31-32-12-17)24(37)16-4-9-38-10-5-16/h1-3,6,11-14,16,20H,4-5,7-10,15H2,(H,31,32)
InChIKeyBBSUIFHVIHAKFB-UHFFFAOYSA-N
MW526.52 g/mol
LogP3.35
Rot. Bonds4

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

oxan-4-yl-[2-(1H-pyrazol-4-yl)-4-[2-[6-(trifluoromethyl)imidazo[1,2-a]pyridin-3-yl]pyrimidin-4-yl]piperazin-1-yl]methanone (PubChem CID 139344719) has the molecular formula C25H25F3N8O2 and a molecular weight of 526.52 g/mol. Its IUPAC name is oxan-4-yl-[2-(1H-pyrazol-4-yl)-4-[2-[6-(trifluoromethyl)imidazo[1,2-a]pyridin-3-yl]pyrimidin-4-yl]piperazin-1-yl]methanone.

Molecular Properties

Compound Nameoxan-4-yl-[2-(1H-pyrazol-4-yl)-4-[2-[6-(trifluoromethyl)imidazo[1,2-a]pyridin-3-yl]pyrimidin-4-yl]piperazin-1-yl]methanone
PubChem CID139344719
Molecular FormulaC25H25F3N8O2
Molecular Weight526.52 g/mol
Exact Mass526.21
IUPAC Nameoxan-4-yl-[2-(1H-pyrazol-4-yl)-4-[2-[6-(trifluoromethyl)imidazo[1,2-a]pyridin-3-yl]pyrimidin-4-yl]piperazin-1-yl]methanone
SMILESO=C(C1CCOCC1)N1CCN(c2ccnc(-c3cnc4ccc(C(F)(F)F)cn34)n2)CC1c1cn[nH]c1
InChIInChI=1S/C25H25F3N8O2/c26-25(27,28)18-1-2-21-30-13-19(36(21)14-18)23-29-6-3-22(33-23)34-7-8-35(20(15-34)17-11-31-32-12-17)24(37)16-4-9-38-10-5-16/h1-3,6,11-14,16,20H,4-5,7-10,15H2,(H,31,32)
InChIKeyBBSUIFHVIHAKFB-UHFFFAOYSA-N
XLogP3.35
TPSA104.54 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.52
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of oxan-4-yl-[2-(1H-pyrazol-4-yl)-4-[2-[6-(trifluoromethyl)imidazo[1,2-a]pyridin-3-yl]pyrimidin-4-yl]piperazin-1-yl]methanone?
The IUPAC name of oxan-4-yl-[2-(1H-pyrazol-4-yl)-4-[2-[6-(trifluoromethyl)imidazo[1,2-a]pyridin-3-yl]pyrimidin-4-yl]piperazin-1-yl]methanone (CID 139344719) is oxan-4-yl-[2-(1H-pyrazol-4-yl)-4-[2-[6-(trifluoromethyl)imidazo[1,2-a]pyridin-3-yl]pyrimidin-4-yl]piperazin-1-yl]methanone.
What is the SMILES notation for oxan-4-yl-[2-(1H-pyrazol-4-yl)-4-[2-[6-(trifluoromethyl)imidazo[1,2-a]pyridin-3-yl]pyrimidin-4-yl]piperazin-1-yl]methanone?
The canonical SMILES for oxan-4-yl-[2-(1H-pyrazol-4-yl)-4-[2-[6-(trifluoromethyl)imidazo[1,2-a]pyridin-3-yl]pyrimidin-4-yl]piperazin-1-yl]methanone is O=C(C1CCOCC1)N1CCN(c2ccnc(-c3cnc4ccc(C(F)(F)F)cn34)n2)CC1c1cn[nH]c1.
What is the InChIKey of oxan-4-yl-[2-(1H-pyrazol-4-yl)-4-[2-[6-(trifluoromethyl)imidazo[1,2-a]pyridin-3-yl]pyrimidin-4-yl]piperazin-1-yl]methanone?
The InChIKey is BBSUIFHVIHAKFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25F3N8O2/c26-25(27,28)18-1-2-21-30-13-19(36(21)14-18)23-29-6-3-22(33-23)34-7-8-35(20(15-34)17-11-31-32-12-17)24(37)16-4-9-38-10-5-16/h1-3,6,11-14,16,20H,4-5,7-10,15H2,(H,31,32).
What are the key properties of oxan-4-yl-[2-(1H-pyrazol-4-yl)-4-[2-[6-(trifluoromethyl)imidazo[1,2-a]pyridin-3-yl]pyrimidin-4-yl]piperazin-1-yl]methanone?
oxan-4-yl-[2-(1H-pyrazol-4-yl)-4-[2-[6-(trifluoromethyl)imidazo[1,2-a]pyridin-3-yl]pyrimidin-4-yl]piperazin-1-yl]methanone has a molecular weight of 526.52 g/mol, XLogP of 3.35, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for oxan-4-yl-[2-(1H-pyrazol-4-yl)-4-[2-[6-(trifluoromethyl)imidazo[1,2-a]pyridin-3-yl]pyrimidin-4-yl]piperazin-1-yl]methanone is sourced from PubChem (CID 139344719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).