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

C24H25F3N8O2S — CID 139344643

IUPAC3-[4-[(3S)-4-(3-methylsulfonylcyclobutyl)-3-(1H-pyrazol-4-yl)piperazin-1-yl]pyrimidin-2-yl]-6-(trifluoromethyl)imidazo[1,2-a]pyridine
SMILESCS(=O)(=O)C1CC(N2CCN(c3ccnc(-c4cnc5ccc(C(F)(F)F)cn45)n3)C[C@@H]2c2cn[nH]c2)C1
InChIInChI=1S/C24H25F3N8O2S/c1-38(36,37)18-8-17(9-18)34-7-6-33(14-20(34)15-10-30-31-11-15)22-4-5-28-23(32-22)19-12-29-21-3-2-16(13-35(19)21)24(25,26)27/h2-5,10-13,17-18,20H,6-9,14H2,1H3,(H,30,31)/t17?,18?,20-/m1/s1
InChIKeyPSBZOJBGIBWYPE-AFMYVXGZSA-N
MW546.58 g/mol
LogP2.97
Rot. Bonds5

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

3-[4-[(3S)-4-(3-methylsulfonylcyclobutyl)-3-(1H-pyrazol-4-yl)piperazin-1-yl]pyrimidin-2-yl]-6-(trifluoromethyl)imidazo[1,2-a]pyridine (PubChem CID 139344643) has the molecular formula C24H25F3N8O2S and a molecular weight of 546.58 g/mol. Its IUPAC name is 3-[4-[(3S)-4-(3-methylsulfonylcyclobutyl)-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-(3-methylsulfonylcyclobutyl)-3-(1H-pyrazol-4-yl)piperazin-1-yl]pyrimidin-2-yl]-6-(trifluoromethyl)imidazo[1,2-a]pyridine
PubChem CID139344643
Molecular FormulaC24H25F3N8O2S
Molecular Weight546.58 g/mol
Exact Mass546.18
IUPAC Name3-[4-[(3S)-4-(3-methylsulfonylcyclobutyl)-3-(1H-pyrazol-4-yl)piperazin-1-yl]pyrimidin-2-yl]-6-(trifluoromethyl)imidazo[1,2-a]pyridine
SMILESCS(=O)(=O)C1CC(N2CCN(c3ccnc(-c4cnc5ccc(C(F)(F)F)cn45)n3)C[C@@H]2c2cn[nH]c2)C1
InChIInChI=1S/C24H25F3N8O2S/c1-38(36,37)18-8-17(9-18)34-7-6-33(14-20(34)15-10-30-31-11-15)22-4-5-28-23(32-22)19-12-29-21-3-2-16(13-35(19)21)24(25,26)27/h2-5,10-13,17-18,20H,6-9,14H2,1H3,(H,30,31)/t17?,18?,20-/m1/s1
InChIKeyPSBZOJBGIBWYPE-AFMYVXGZSA-N
XLogP2.97
TPSA112.38 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
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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Frequently Asked Questions

What is the IUPAC name of 3-[4-[(3S)-4-(3-methylsulfonylcyclobutyl)-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-(3-methylsulfonylcyclobutyl)-3-(1H-pyrazol-4-yl)piperazin-1-yl]pyrimidin-2-yl]-6-(trifluoromethyl)imidazo[1,2-a]pyridine (CID 139344643) is 3-[4-[(3S)-4-(3-methylsulfonylcyclobutyl)-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-(3-methylsulfonylcyclobutyl)-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-(3-methylsulfonylcyclobutyl)-3-(1H-pyrazol-4-yl)piperazin-1-yl]pyrimidin-2-yl]-6-(trifluoromethyl)imidazo[1,2-a]pyridine is CS(=O)(=O)C1CC(N2CCN(c3ccnc(-c4cnc5ccc(C(F)(F)F)cn45)n3)C[C@@H]2c2cn[nH]c2)C1.
What is the InChIKey of 3-[4-[(3S)-4-(3-methylsulfonylcyclobutyl)-3-(1H-pyrazol-4-yl)piperazin-1-yl]pyrimidin-2-yl]-6-(trifluoromethyl)imidazo[1,2-a]pyridine?
The InChIKey is PSBZOJBGIBWYPE-AFMYVXGZSA-N. The full InChI is InChI=1S/C24H25F3N8O2S/c1-38(36,37)18-8-17(9-18)34-7-6-33(14-20(34)15-10-30-31-11-15)22-4-5-28-23(32-22)19-12-29-21-3-2-16(13-35(19)21)24(25,26)27/h2-5,10-13,17-18,20H,6-9,14H2,1H3,(H,30,31)/t17?,18?,20-/m1/s1.
What are the key properties of 3-[4-[(3S)-4-(3-methylsulfonylcyclobutyl)-3-(1H-pyrazol-4-yl)piperazin-1-yl]pyrimidin-2-yl]-6-(trifluoromethyl)imidazo[1,2-a]pyridine?
3-[4-[(3S)-4-(3-methylsulfonylcyclobutyl)-3-(1H-pyrazol-4-yl)piperazin-1-yl]pyrimidin-2-yl]-6-(trifluoromethyl)imidazo[1,2-a]pyridine has a molecular weight of 546.58 g/mol, XLogP of 2.97, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(3S)-4-(3-methylsulfonylcyclobutyl)-3-(1H-pyrazol-4-yl)piperazin-1-yl]pyrimidin-2-yl]-6-(trifluoromethyl)imidazo[1,2-a]pyridine is sourced from PubChem (CID 139344643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).