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

C24H21ClF6N8O3 — CID 129098035

IUPAC[1-[6-[1-[(2-aminopyrazolo[1,5-a]pyrimidine-3-carbonyl)amino]ethyl]-8-chloroimidazo[1,5-a]pyridin-5-yl]-3-(trifluoromethyl)piperidin-3-yl] 2,2,2-trifluoroacetate
SMILESCC(NC(=O)c1c(N)nn2cccnc12)c1cc(Cl)c2cncn2c1N1CCCC(OC(=O)C(F)(F)F)(C(F)(F)F)C1
InChIInChI=1S/C24H21ClF6N8O3/c1-12(35-19(40)16-17(32)36-39-7-3-5-34-18(16)39)13-8-14(25)15-9-33-11-38(15)20(13)37-6-2-4-22(10-37,24(29,30)31)42-21(41)23(26,27)28/h3,5,7-9,11-12H,2,4,6,10H2,1H3,(H2,32,36)(H,35,40)
InChIKeyIHGWPNGUOOMKTQ-UHFFFAOYSA-N
MW618.93 g/mol
LogP4.11
Rot. Bonds5

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

[1-[6-[1-[(2-aminopyrazolo[1,5-a]pyrimidine-3-carbonyl)amino]ethyl]-8-chloroimidazo[1,5-a]pyridin-5-yl]-3-(trifluoromethyl)piperidin-3-yl] 2,2,2-trifluoroacetate (PubChem CID 129098035) has the molecular formula C24H21ClF6N8O3 and a molecular weight of 618.93 g/mol. Its IUPAC name is [1-[6-[1-[(2-aminopyrazolo[1,5-a]pyrimidine-3-carbonyl)amino]ethyl]-8-chloroimidazo[1,5-a]pyridin-5-yl]-3-(trifluoromethyl)piperidin-3-yl] 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[1-[6-[1-[(2-aminopyrazolo[1,5-a]pyrimidine-3-carbonyl)amino]ethyl]-8-chloroimidazo[1,5-a]pyridin-5-yl]-3-(trifluoromethyl)piperidin-3-yl] 2,2,2-trifluoroacetate
PubChem CID129098035
Molecular FormulaC24H21ClF6N8O3
Molecular Weight618.93 g/mol
Exact Mass618.13
IUPAC Name[1-[6-[1-[(2-aminopyrazolo[1,5-a]pyrimidine-3-carbonyl)amino]ethyl]-8-chloroimidazo[1,5-a]pyridin-5-yl]-3-(trifluoromethyl)piperidin-3-yl] 2,2,2-trifluoroacetate
SMILESCC(NC(=O)c1c(N)nn2cccnc12)c1cc(Cl)c2cncn2c1N1CCCC(OC(=O)C(F)(F)F)(C(F)(F)F)C1
InChIInChI=1S/C24H21ClF6N8O3/c1-12(35-19(40)16-17(32)36-39-7-3-5-34-18(16)39)13-8-14(25)15-9-33-11-38(15)20(13)37-6-2-4-22(10-37,24(29,30)31)42-21(41)23(26,27)28/h3,5,7-9,11-12H,2,4,6,10H2,1H3,(H2,32,36)(H,35,40)
InChIKeyIHGWPNGUOOMKTQ-UHFFFAOYSA-N
XLogP4.11
TPSA132.15 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500618.93
LogP ≤ 54.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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

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Frequently Asked Questions

What is the IUPAC name of [1-[6-[1-[(2-aminopyrazolo[1,5-a]pyrimidine-3-carbonyl)amino]ethyl]-8-chloroimidazo[1,5-a]pyridin-5-yl]-3-(trifluoromethyl)piperidin-3-yl] 2,2,2-trifluoroacetate?
The IUPAC name of [1-[6-[1-[(2-aminopyrazolo[1,5-a]pyrimidine-3-carbonyl)amino]ethyl]-8-chloroimidazo[1,5-a]pyridin-5-yl]-3-(trifluoromethyl)piperidin-3-yl] 2,2,2-trifluoroacetate (CID 129098035) is [1-[6-[1-[(2-aminopyrazolo[1,5-a]pyrimidine-3-carbonyl)amino]ethyl]-8-chloroimidazo[1,5-a]pyridin-5-yl]-3-(trifluoromethyl)piperidin-3-yl] 2,2,2-trifluoroacetate.
What is the SMILES notation for [1-[6-[1-[(2-aminopyrazolo[1,5-a]pyrimidine-3-carbonyl)amino]ethyl]-8-chloroimidazo[1,5-a]pyridin-5-yl]-3-(trifluoromethyl)piperidin-3-yl] 2,2,2-trifluoroacetate?
The canonical SMILES for [1-[6-[1-[(2-aminopyrazolo[1,5-a]pyrimidine-3-carbonyl)amino]ethyl]-8-chloroimidazo[1,5-a]pyridin-5-yl]-3-(trifluoromethyl)piperidin-3-yl] 2,2,2-trifluoroacetate is CC(NC(=O)c1c(N)nn2cccnc12)c1cc(Cl)c2cncn2c1N1CCCC(OC(=O)C(F)(F)F)(C(F)(F)F)C1.
What is the InChIKey of [1-[6-[1-[(2-aminopyrazolo[1,5-a]pyrimidine-3-carbonyl)amino]ethyl]-8-chloroimidazo[1,5-a]pyridin-5-yl]-3-(trifluoromethyl)piperidin-3-yl] 2,2,2-trifluoroacetate?
The InChIKey is IHGWPNGUOOMKTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21ClF6N8O3/c1-12(35-19(40)16-17(32)36-39-7-3-5-34-18(16)39)13-8-14(25)15-9-33-11-38(15)20(13)37-6-2-4-22(10-37,24(29,30)31)42-21(41)23(26,27)28/h3,5,7-9,11-12H,2,4,6,10H2,1H3,(H2,32,36)(H,35,40).
What are the key properties of [1-[6-[1-[(2-aminopyrazolo[1,5-a]pyrimidine-3-carbonyl)amino]ethyl]-8-chloroimidazo[1,5-a]pyridin-5-yl]-3-(trifluoromethyl)piperidin-3-yl] 2,2,2-trifluoroacetate?
[1-[6-[1-[(2-aminopyrazolo[1,5-a]pyrimidine-3-carbonyl)amino]ethyl]-8-chloroimidazo[1,5-a]pyridin-5-yl]-3-(trifluoromethyl)piperidin-3-yl] 2,2,2-trifluoroacetate has a molecular weight of 618.93 g/mol, XLogP of 4.11, 5 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[6-[1-[(2-aminopyrazolo[1,5-a]pyrimidine-3-carbonyl)amino]ethyl]-8-chloroimidazo[1,5-a]pyridin-5-yl]-3-(trifluoromethyl)piperidin-3-yl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 129098035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).