[(3S)-1-[6-[1-[(2-aminopyrazolo[1,5-a]pyrimidine-3-carbonyl)amino]ethyl]-8-chloroimidazo[1,5-a]pyridin-5-yl]piperidin-3-yl] 2,2,2-trifluoroacetate

C23H22ClF3N8O3 — CID 146232797

IUPAC[(3S)-1-[6-[1-[(2-aminopyrazolo[1,5-a]pyrimidine-3-carbonyl)amino]ethyl]-8-chloroimidazo[1,5-a]pyridin-5-yl]piperidin-3-yl] 2,2,2-trifluoroacetate
SMILESCC(NC(=O)c1c(N)nn2cccnc12)c1cc(Cl)c2cncn2c1N1CCC[C@H](OC(=O)C(F)(F)F)C1
InChIInChI=1S/C23H22ClF3N8O3/c1-12(31-20(36)17-18(28)32-35-7-3-5-30-19(17)35)14-8-15(24)16-9-29-11-34(16)21(14)33-6-2-4-13(10-33)38-22(37)23(25,26)27/h3,5,7-9,11-13H,2,4,6,10H2,1H3,(H2,28,32)(H,31,36)/t12?,13-/m0/s1
InChIKeyUAOZWXWJQSMDBO-ABLWVSNPSA-N
MW550.93 g/mol
LogP3.18
Rot. Bonds5

About [(3S)-1-[6-[1-[(2-aminopyrazolo[1,5-a]pyrimidine-3-carbonyl)amino]ethyl]-8-chloroimidazo[1,5-a]pyridin-5-yl]piperidin-3-yl] 2,2,2-trifluoroacetate

[(3S)-1-[6-[1-[(2-aminopyrazolo[1,5-a]pyrimidine-3-carbonyl)amino]ethyl]-8-chloroimidazo[1,5-a]pyridin-5-yl]piperidin-3-yl] 2,2,2-trifluoroacetate (PubChem CID 146232797) has the molecular formula C23H22ClF3N8O3 and a molecular weight of 550.93 g/mol. Its IUPAC name is [(3S)-1-[6-[1-[(2-aminopyrazolo[1,5-a]pyrimidine-3-carbonyl)amino]ethyl]-8-chloroimidazo[1,5-a]pyridin-5-yl]piperidin-3-yl] 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[(3S)-1-[6-[1-[(2-aminopyrazolo[1,5-a]pyrimidine-3-carbonyl)amino]ethyl]-8-chloroimidazo[1,5-a]pyridin-5-yl]piperidin-3-yl] 2,2,2-trifluoroacetate
PubChem CID146232797
Molecular FormulaC23H22ClF3N8O3
Molecular Weight550.93 g/mol
Exact Mass550.15
IUPAC Name[(3S)-1-[6-[1-[(2-aminopyrazolo[1,5-a]pyrimidine-3-carbonyl)amino]ethyl]-8-chloroimidazo[1,5-a]pyridin-5-yl]piperidin-3-yl] 2,2,2-trifluoroacetate
SMILESCC(NC(=O)c1c(N)nn2cccnc12)c1cc(Cl)c2cncn2c1N1CCC[C@H](OC(=O)C(F)(F)F)C1
InChIInChI=1S/C23H22ClF3N8O3/c1-12(31-20(36)17-18(28)32-35-7-3-5-30-19(17)35)14-8-15(24)16-9-29-11-34(16)21(14)33-6-2-4-13(10-33)38-22(37)23(25,26)27/h3,5,7-9,11-13H,2,4,6,10H2,1H3,(H2,28,32)(H,31,36)/t12?,13-/m0/s1
InChIKeyUAOZWXWJQSMDBO-ABLWVSNPSA-N
XLogP3.18
TPSA132.15 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500550.93
LogP ≤ 53.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze [(3S)-1-[6-[1-[(2-aminopyrazolo[1,5-a]pyrimidine-3-carbonyl)amino]ethyl]-8-chloroimidazo[1,5-a]pyridin-5-yl]piperidin-3-yl] 2,2,2-trifluoroacetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3S)-1-[6-[1-[(2-aminopyrazolo[1,5-a]pyrimidine-3-carbonyl)amino]ethyl]-8-chloroimidazo[1,5-a]pyridin-5-yl]piperidin-3-yl] 2,2,2-trifluoroacetate?
The IUPAC name of [(3S)-1-[6-[1-[(2-aminopyrazolo[1,5-a]pyrimidine-3-carbonyl)amino]ethyl]-8-chloroimidazo[1,5-a]pyridin-5-yl]piperidin-3-yl] 2,2,2-trifluoroacetate (CID 146232797) is [(3S)-1-[6-[1-[(2-aminopyrazolo[1,5-a]pyrimidine-3-carbonyl)amino]ethyl]-8-chloroimidazo[1,5-a]pyridin-5-yl]piperidin-3-yl] 2,2,2-trifluoroacetate.
What is the SMILES notation for [(3S)-1-[6-[1-[(2-aminopyrazolo[1,5-a]pyrimidine-3-carbonyl)amino]ethyl]-8-chloroimidazo[1,5-a]pyridin-5-yl]piperidin-3-yl] 2,2,2-trifluoroacetate?
The canonical SMILES for [(3S)-1-[6-[1-[(2-aminopyrazolo[1,5-a]pyrimidine-3-carbonyl)amino]ethyl]-8-chloroimidazo[1,5-a]pyridin-5-yl]piperidin-3-yl] 2,2,2-trifluoroacetate is CC(NC(=O)c1c(N)nn2cccnc12)c1cc(Cl)c2cncn2c1N1CCC[C@H](OC(=O)C(F)(F)F)C1.
What is the InChIKey of [(3S)-1-[6-[1-[(2-aminopyrazolo[1,5-a]pyrimidine-3-carbonyl)amino]ethyl]-8-chloroimidazo[1,5-a]pyridin-5-yl]piperidin-3-yl] 2,2,2-trifluoroacetate?
The InChIKey is UAOZWXWJQSMDBO-ABLWVSNPSA-N. The full InChI is InChI=1S/C23H22ClF3N8O3/c1-12(31-20(36)17-18(28)32-35-7-3-5-30-19(17)35)14-8-15(24)16-9-29-11-34(16)21(14)33-6-2-4-13(10-33)38-22(37)23(25,26)27/h3,5,7-9,11-13H,2,4,6,10H2,1H3,(H2,28,32)(H,31,36)/t12?,13-/m0/s1.
What are the key properties of [(3S)-1-[6-[1-[(2-aminopyrazolo[1,5-a]pyrimidine-3-carbonyl)amino]ethyl]-8-chloroimidazo[1,5-a]pyridin-5-yl]piperidin-3-yl] 2,2,2-trifluoroacetate?
[(3S)-1-[6-[1-[(2-aminopyrazolo[1,5-a]pyrimidine-3-carbonyl)amino]ethyl]-8-chloroimidazo[1,5-a]pyridin-5-yl]piperidin-3-yl] 2,2,2-trifluoroacetate has a molecular weight of 550.93 g/mol, XLogP of 3.18, 5 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-1-[6-[1-[(2-aminopyrazolo[1,5-a]pyrimidine-3-carbonyl)amino]ethyl]-8-chloroimidazo[1,5-a]pyridin-5-yl]piperidin-3-yl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 146232797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).