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

C23H21ClF4N8O3 — CID 146232807

IUPAC[(3R,5R)-1-[6-[1-[(2-aminopyrazolo[1,5-a]pyrimidine-3-carbonyl)amino]ethyl]-8-chloroimidazo[1,5-a]pyridin-5-yl]-5-fluoropiperidin-3-yl] 2,2,2-trifluoroacetate
SMILESCC(NC(=O)c1c(N)nn2cccnc12)c1cc(Cl)c2cncn2c1N1C[C@H](F)C[C@@H](OC(=O)C(F)(F)F)C1
InChIInChI=1S/C23H21ClF4N8O3/c1-11(32-20(37)17-18(29)33-36-4-2-3-31-19(17)36)14-6-15(24)16-7-30-10-35(16)21(14)34-8-12(25)5-13(9-34)39-22(38)23(26,27)28/h2-4,6-7,10-13H,5,8-9H2,1H3,(H2,29,33)(H,32,37)/t11?,12-,13-/m1/s1
InChIKeyZRZXVRYJSXVBRQ-VFRRUGBOSA-N
MW568.92 g/mol
LogP3.13
Rot. Bonds5

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

[(3R,5R)-1-[6-[1-[(2-aminopyrazolo[1,5-a]pyrimidine-3-carbonyl)amino]ethyl]-8-chloroimidazo[1,5-a]pyridin-5-yl]-5-fluoropiperidin-3-yl] 2,2,2-trifluoroacetate (PubChem CID 146232807) has the molecular formula C23H21ClF4N8O3 and a molecular weight of 568.92 g/mol. Its IUPAC name is [(3R,5R)-1-[6-[1-[(2-aminopyrazolo[1,5-a]pyrimidine-3-carbonyl)amino]ethyl]-8-chloroimidazo[1,5-a]pyridin-5-yl]-5-fluoropiperidin-3-yl] 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[(3R,5R)-1-[6-[1-[(2-aminopyrazolo[1,5-a]pyrimidine-3-carbonyl)amino]ethyl]-8-chloroimidazo[1,5-a]pyridin-5-yl]-5-fluoropiperidin-3-yl] 2,2,2-trifluoroacetate
PubChem CID146232807
Molecular FormulaC23H21ClF4N8O3
Molecular Weight568.92 g/mol
Exact Mass568.14
IUPAC Name[(3R,5R)-1-[6-[1-[(2-aminopyrazolo[1,5-a]pyrimidine-3-carbonyl)amino]ethyl]-8-chloroimidazo[1,5-a]pyridin-5-yl]-5-fluoropiperidin-3-yl] 2,2,2-trifluoroacetate
SMILESCC(NC(=O)c1c(N)nn2cccnc12)c1cc(Cl)c2cncn2c1N1C[C@H](F)C[C@@H](OC(=O)C(F)(F)F)C1
InChIInChI=1S/C23H21ClF4N8O3/c1-11(32-20(37)17-18(29)33-36-4-2-3-31-19(17)36)14-6-15(24)16-7-30-10-35(16)21(14)34-8-12(25)5-13(9-34)39-22(38)23(26,27)28/h2-4,6-7,10-13H,5,8-9H2,1H3,(H2,29,33)(H,32,37)/t11?,12-,13-/m1/s1
InChIKeyZRZXVRYJSXVBRQ-VFRRUGBOSA-N
XLogP3.13
TPSA132.15 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500568.92
LogP ≤ 53.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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

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Frequently Asked Questions

What is the IUPAC name of [(3R,5R)-1-[6-[1-[(2-aminopyrazolo[1,5-a]pyrimidine-3-carbonyl)amino]ethyl]-8-chloroimidazo[1,5-a]pyridin-5-yl]-5-fluoropiperidin-3-yl] 2,2,2-trifluoroacetate?
The IUPAC name of [(3R,5R)-1-[6-[1-[(2-aminopyrazolo[1,5-a]pyrimidine-3-carbonyl)amino]ethyl]-8-chloroimidazo[1,5-a]pyridin-5-yl]-5-fluoropiperidin-3-yl] 2,2,2-trifluoroacetate (CID 146232807) is [(3R,5R)-1-[6-[1-[(2-aminopyrazolo[1,5-a]pyrimidine-3-carbonyl)amino]ethyl]-8-chloroimidazo[1,5-a]pyridin-5-yl]-5-fluoropiperidin-3-yl] 2,2,2-trifluoroacetate.
What is the SMILES notation for [(3R,5R)-1-[6-[1-[(2-aminopyrazolo[1,5-a]pyrimidine-3-carbonyl)amino]ethyl]-8-chloroimidazo[1,5-a]pyridin-5-yl]-5-fluoropiperidin-3-yl] 2,2,2-trifluoroacetate?
The canonical SMILES for [(3R,5R)-1-[6-[1-[(2-aminopyrazolo[1,5-a]pyrimidine-3-carbonyl)amino]ethyl]-8-chloroimidazo[1,5-a]pyridin-5-yl]-5-fluoropiperidin-3-yl] 2,2,2-trifluoroacetate is CC(NC(=O)c1c(N)nn2cccnc12)c1cc(Cl)c2cncn2c1N1C[C@H](F)C[C@@H](OC(=O)C(F)(F)F)C1.
What is the InChIKey of [(3R,5R)-1-[6-[1-[(2-aminopyrazolo[1,5-a]pyrimidine-3-carbonyl)amino]ethyl]-8-chloroimidazo[1,5-a]pyridin-5-yl]-5-fluoropiperidin-3-yl] 2,2,2-trifluoroacetate?
The InChIKey is ZRZXVRYJSXVBRQ-VFRRUGBOSA-N. The full InChI is InChI=1S/C23H21ClF4N8O3/c1-11(32-20(37)17-18(29)33-36-4-2-3-31-19(17)36)14-6-15(24)16-7-30-10-35(16)21(14)34-8-12(25)5-13(9-34)39-22(38)23(26,27)28/h2-4,6-7,10-13H,5,8-9H2,1H3,(H2,29,33)(H,32,37)/t11?,12-,13-/m1/s1.
What are the key properties of [(3R,5R)-1-[6-[1-[(2-aminopyrazolo[1,5-a]pyrimidine-3-carbonyl)amino]ethyl]-8-chloroimidazo[1,5-a]pyridin-5-yl]-5-fluoropiperidin-3-yl] 2,2,2-trifluoroacetate?
[(3R,5R)-1-[6-[1-[(2-aminopyrazolo[1,5-a]pyrimidine-3-carbonyl)amino]ethyl]-8-chloroimidazo[1,5-a]pyridin-5-yl]-5-fluoropiperidin-3-yl] 2,2,2-trifluoroacetate has a molecular weight of 568.92 g/mol, XLogP of 3.13, 5 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,5R)-1-[6-[1-[(2-aminopyrazolo[1,5-a]pyrimidine-3-carbonyl)amino]ethyl]-8-chloroimidazo[1,5-a]pyridin-5-yl]-5-fluoropiperidin-3-yl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 146232807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).