3-[4-[(3S)-4-cyclopropyl-3-(1H-pyrazol-4-yl)piperazin-1-yl]pyrimidin-2-yl]-6-(trifluoromethyl)imidazo[1,2-a]pyridine

C22H21F3N8 — CID 139357043

IUPAC3-[4-[(3S)-4-cyclopropyl-3-(1H-pyrazol-4-yl)piperazin-1-yl]pyrimidin-2-yl]-6-(trifluoromethyl)imidazo[1,2-a]pyridine
SMILESFC(F)(F)c1ccc2ncc(-c3nccc(N4CCN(C5CC5)[C@@H](c5cn[nH]c5)C4)n3)n2c1
InChIInChI=1S/C22H21F3N8/c23-22(24,25)15-1-4-19-27-11-17(33(19)12-15)21-26-6-5-20(30-21)31-7-8-32(16-2-3-16)18(13-31)14-9-28-29-10-14/h1,4-6,9-12,16,18H,2-3,7-8,13H2,(H,28,29)/t18-/m1/s1
InChIKeySJJSKCVMLMZIHR-GOSISDBHSA-N
MW454.46 g/mol
LogP3.56
Rot. Bonds4

About 3-[4-[(3S)-4-cyclopropyl-3-(1H-pyrazol-4-yl)piperazin-1-yl]pyrimidin-2-yl]-6-(trifluoromethyl)imidazo[1,2-a]pyridine

3-[4-[(3S)-4-cyclopropyl-3-(1H-pyrazol-4-yl)piperazin-1-yl]pyrimidin-2-yl]-6-(trifluoromethyl)imidazo[1,2-a]pyridine (PubChem CID 139357043) has the molecular formula C22H21F3N8 and a molecular weight of 454.46 g/mol. Its IUPAC name is 3-[4-[(3S)-4-cyclopropyl-3-(1H-pyrazol-4-yl)piperazin-1-yl]pyrimidin-2-yl]-6-(trifluoromethyl)imidazo[1,2-a]pyridine.

Molecular Properties

Compound Name3-[4-[(3S)-4-cyclopropyl-3-(1H-pyrazol-4-yl)piperazin-1-yl]pyrimidin-2-yl]-6-(trifluoromethyl)imidazo[1,2-a]pyridine
PubChem CID139357043
Molecular FormulaC22H21F3N8
Molecular Weight454.46 g/mol
Exact Mass454.18
IUPAC Name3-[4-[(3S)-4-cyclopropyl-3-(1H-pyrazol-4-yl)piperazin-1-yl]pyrimidin-2-yl]-6-(trifluoromethyl)imidazo[1,2-a]pyridine
SMILESFC(F)(F)c1ccc2ncc(-c3nccc(N4CCN(C5CC5)[C@@H](c5cn[nH]c5)C4)n3)n2c1
InChIInChI=1S/C22H21F3N8/c23-22(24,25)15-1-4-19-27-11-17(33(19)12-15)21-26-6-5-20(30-21)31-7-8-32(16-2-3-16)18(13-31)14-9-28-29-10-14/h1,4-6,9-12,16,18H,2-3,7-8,13H2,(H,28,29)/t18-/m1/s1
InChIKeySJJSKCVMLMZIHR-GOSISDBHSA-N
XLogP3.56
TPSA78.24 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.46
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[(3S)-4-cyclopropyl-3-(1H-pyrazol-4-yl)piperazin-1-yl]pyrimidin-2-yl]-6-(trifluoromethyl)imidazo[1,2-a]pyridine?
The IUPAC name of 3-[4-[(3S)-4-cyclopropyl-3-(1H-pyrazol-4-yl)piperazin-1-yl]pyrimidin-2-yl]-6-(trifluoromethyl)imidazo[1,2-a]pyridine (CID 139357043) is 3-[4-[(3S)-4-cyclopropyl-3-(1H-pyrazol-4-yl)piperazin-1-yl]pyrimidin-2-yl]-6-(trifluoromethyl)imidazo[1,2-a]pyridine.
What is the SMILES notation for 3-[4-[(3S)-4-cyclopropyl-3-(1H-pyrazol-4-yl)piperazin-1-yl]pyrimidin-2-yl]-6-(trifluoromethyl)imidazo[1,2-a]pyridine?
The canonical SMILES for 3-[4-[(3S)-4-cyclopropyl-3-(1H-pyrazol-4-yl)piperazin-1-yl]pyrimidin-2-yl]-6-(trifluoromethyl)imidazo[1,2-a]pyridine is FC(F)(F)c1ccc2ncc(-c3nccc(N4CCN(C5CC5)[C@@H](c5cn[nH]c5)C4)n3)n2c1.
What is the InChIKey of 3-[4-[(3S)-4-cyclopropyl-3-(1H-pyrazol-4-yl)piperazin-1-yl]pyrimidin-2-yl]-6-(trifluoromethyl)imidazo[1,2-a]pyridine?
The InChIKey is SJJSKCVMLMZIHR-GOSISDBHSA-N. The full InChI is InChI=1S/C22H21F3N8/c23-22(24,25)15-1-4-19-27-11-17(33(19)12-15)21-26-6-5-20(30-21)31-7-8-32(16-2-3-16)18(13-31)14-9-28-29-10-14/h1,4-6,9-12,16,18H,2-3,7-8,13H2,(H,28,29)/t18-/m1/s1.
What are the key properties of 3-[4-[(3S)-4-cyclopropyl-3-(1H-pyrazol-4-yl)piperazin-1-yl]pyrimidin-2-yl]-6-(trifluoromethyl)imidazo[1,2-a]pyridine?
3-[4-[(3S)-4-cyclopropyl-3-(1H-pyrazol-4-yl)piperazin-1-yl]pyrimidin-2-yl]-6-(trifluoromethyl)imidazo[1,2-a]pyridine has a molecular weight of 454.46 g/mol, XLogP of 3.56, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(3S)-4-cyclopropyl-3-(1H-pyrazol-4-yl)piperazin-1-yl]pyrimidin-2-yl]-6-(trifluoromethyl)imidazo[1,2-a]pyridine is sourced from PubChem (CID 139357043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).