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

C25H27F3N8 — CID 139344774

IUPAC3-[4-[(3S)-4-[[(1R)-2,2-dimethylcyclopropyl]methyl]-3-(1H-pyrazol-4-yl)piperazin-1-yl]pyrimidin-2-yl]-6-(trifluoromethyl)imidazo[1,2-a]pyridine
SMILESCC1(C)C[C@H]1CN1CCN(c2ccnc(-c3cnc4ccc(C(F)(F)F)cn34)n2)C[C@@H]1c1cn[nH]c1
InChIInChI=1S/C25H27F3N8/c1-24(2)9-18(24)13-34-7-8-35(15-20(34)16-10-31-32-11-16)22-5-6-29-23(33-22)19-12-30-21-4-3-17(14-36(19)21)25(26,27)28/h3-6,10-12,14,18,20H,7-9,13,15H2,1-2H3,(H,31,32)/t18-,20+/m0/s1
InChIKeyLABYRJJRYWFSNW-AZUAARDMSA-N
MW496.54 g/mol
LogP4.44
Rot. Bonds5

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

3-[4-[(3S)-4-[[(1R)-2,2-dimethylcyclopropyl]methyl]-3-(1H-pyrazol-4-yl)piperazin-1-yl]pyrimidin-2-yl]-6-(trifluoromethyl)imidazo[1,2-a]pyridine (PubChem CID 139344774) has the molecular formula C25H27F3N8 and a molecular weight of 496.54 g/mol. Its IUPAC name is 3-[4-[(3S)-4-[[(1R)-2,2-dimethylcyclopropyl]methyl]-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-[[(1R)-2,2-dimethylcyclopropyl]methyl]-3-(1H-pyrazol-4-yl)piperazin-1-yl]pyrimidin-2-yl]-6-(trifluoromethyl)imidazo[1,2-a]pyridine
PubChem CID139344774
Molecular FormulaC25H27F3N8
Molecular Weight496.54 g/mol
Exact Mass496.23
IUPAC Name3-[4-[(3S)-4-[[(1R)-2,2-dimethylcyclopropyl]methyl]-3-(1H-pyrazol-4-yl)piperazin-1-yl]pyrimidin-2-yl]-6-(trifluoromethyl)imidazo[1,2-a]pyridine
SMILESCC1(C)C[C@H]1CN1CCN(c2ccnc(-c3cnc4ccc(C(F)(F)F)cn34)n2)C[C@@H]1c1cn[nH]c1
InChIInChI=1S/C25H27F3N8/c1-24(2)9-18(24)13-34-7-8-35(15-20(34)16-10-31-32-11-16)22-5-6-29-23(33-22)19-12-30-21-4-3-17(14-36(19)21)25(26,27)28/h3-6,10-12,14,18,20H,7-9,13,15H2,1-2H3,(H,31,32)/t18-,20+/m0/s1
InChIKeyLABYRJJRYWFSNW-AZUAARDMSA-N
XLogP4.44
TPSA78.24 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.54
LogP ≤ 54.44
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-[[(1R)-2,2-dimethylcyclopropyl]methyl]-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-[[(1R)-2,2-dimethylcyclopropyl]methyl]-3-(1H-pyrazol-4-yl)piperazin-1-yl]pyrimidin-2-yl]-6-(trifluoromethyl)imidazo[1,2-a]pyridine (CID 139344774) is 3-[4-[(3S)-4-[[(1R)-2,2-dimethylcyclopropyl]methyl]-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-[[(1R)-2,2-dimethylcyclopropyl]methyl]-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-[[(1R)-2,2-dimethylcyclopropyl]methyl]-3-(1H-pyrazol-4-yl)piperazin-1-yl]pyrimidin-2-yl]-6-(trifluoromethyl)imidazo[1,2-a]pyridine is CC1(C)C[C@H]1CN1CCN(c2ccnc(-c3cnc4ccc(C(F)(F)F)cn34)n2)C[C@@H]1c1cn[nH]c1.
What is the InChIKey of 3-[4-[(3S)-4-[[(1R)-2,2-dimethylcyclopropyl]methyl]-3-(1H-pyrazol-4-yl)piperazin-1-yl]pyrimidin-2-yl]-6-(trifluoromethyl)imidazo[1,2-a]pyridine?
The InChIKey is LABYRJJRYWFSNW-AZUAARDMSA-N. The full InChI is InChI=1S/C25H27F3N8/c1-24(2)9-18(24)13-34-7-8-35(15-20(34)16-10-31-32-11-16)22-5-6-29-23(33-22)19-12-30-21-4-3-17(14-36(19)21)25(26,27)28/h3-6,10-12,14,18,20H,7-9,13,15H2,1-2H3,(H,31,32)/t18-,20+/m0/s1.
What are the key properties of 3-[4-[(3S)-4-[[(1R)-2,2-dimethylcyclopropyl]methyl]-3-(1H-pyrazol-4-yl)piperazin-1-yl]pyrimidin-2-yl]-6-(trifluoromethyl)imidazo[1,2-a]pyridine?
3-[4-[(3S)-4-[[(1R)-2,2-dimethylcyclopropyl]methyl]-3-(1H-pyrazol-4-yl)piperazin-1-yl]pyrimidin-2-yl]-6-(trifluoromethyl)imidazo[1,2-a]pyridine has a molecular weight of 496.54 g/mol, XLogP of 4.44, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(3S)-4-[[(1R)-2,2-dimethylcyclopropyl]methyl]-3-(1H-pyrazol-4-yl)piperazin-1-yl]pyrimidin-2-yl]-6-(trifluoromethyl)imidazo[1,2-a]pyridine is sourced from PubChem (CID 139344774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).