2-amino-N-[1-[3,4-dichloro-7-(1,1-dioxo-1,2,5-thiadiazepan-5-yl)pyrazolo[1,5-a]pyridin-6-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide;2,2,2-trifluoroacetic acid

C22H22Cl2F3N9O5S — CID 129097764

IUPAC2-amino-N-[1-[3,4-dichloro-7-(1,1-dioxo-1,2,5-thiadiazepan-5-yl)pyrazolo[1,5-a]pyridin-6-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide;2,2,2-trifluoroacetic acid
SMILESCC(NC(=O)c1c(N)nn2cccnc12)c1cc(Cl)c2c(Cl)cnn2c1N1CCNS(=O)(=O)CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C20H21Cl2N9O3S.C2HF3O2/c1-11(27-19(32)15-17(23)28-30-5-2-3-24-18(15)30)12-9-13(21)16-14(22)10-25-31(16)20(12)29-6-4-26-35(33,34)8-7-29;3-2(4,5)1(6)7/h2-3,5,9-11,26H,4,6-8H2,1H3,(H2,23,28)(H,27,32);(H,6,7)
InChIKeyMSYYJIBXZLVUML-UHFFFAOYSA-N
MW652.44 g/mol
LogP2.13
Rot. Bonds4

About 2-amino-N-[1-[3,4-dichloro-7-(1,1-dioxo-1,2,5-thiadiazepan-5-yl)pyrazolo[1,5-a]pyridin-6-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide;2,2,2-trifluoroacetic acid

2-amino-N-[1-[3,4-dichloro-7-(1,1-dioxo-1,2,5-thiadiazepan-5-yl)pyrazolo[1,5-a]pyridin-6-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 129097764) has the molecular formula C22H22Cl2F3N9O5S and a molecular weight of 652.44 g/mol. Its IUPAC name is 2-amino-N-[1-[3,4-dichloro-7-(1,1-dioxo-1,2,5-thiadiazepan-5-yl)pyrazolo[1,5-a]pyridin-6-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-amino-N-[1-[3,4-dichloro-7-(1,1-dioxo-1,2,5-thiadiazepan-5-yl)pyrazolo[1,5-a]pyridin-6-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID129097764
Molecular FormulaC22H22Cl2F3N9O5S
Molecular Weight652.44 g/mol
Exact Mass651.08
IUPAC Name2-amino-N-[1-[3,4-dichloro-7-(1,1-dioxo-1,2,5-thiadiazepan-5-yl)pyrazolo[1,5-a]pyridin-6-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide;2,2,2-trifluoroacetic acid
SMILESCC(NC(=O)c1c(N)nn2cccnc12)c1cc(Cl)c2c(Cl)cnn2c1N1CCNS(=O)(=O)CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C20H21Cl2N9O3S.C2HF3O2/c1-11(27-19(32)15-17(23)28-30-5-2-3-24-18(15)30)12-9-13(21)16-14(22)10-25-31(16)20(12)29-6-4-26-35(33,34)8-7-29;3-2(4,5)1(6)7/h2-3,5,9-11,26H,4,6-8H2,1H3,(H2,23,28)(H,27,32);(H,6,7)
InChIKeyMSYYJIBXZLVUML-UHFFFAOYSA-N
XLogP2.13
TPSA189.32 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds4
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500652.44
LogP ≤ 52.13
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Analyze 2-amino-N-[1-[3,4-dichloro-7-(1,1-dioxo-1,2,5-thiadiazepan-5-yl)pyrazolo[1,5-a]pyridin-6-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide;2,2,2-trifluoroacetic acid with MolForge

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Related Compounds

2-amino-N-[1-[3,4-dichloro-7-(1,1-dioxo-1,2,5-thiadiazepan-5-yl)pyrazolo[1,5-a]pyridin-6-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 129097765
2-amino-N-[1-[3,4-dichloro-7-(1,1-dihydroxy-2,2-dimethyl-1,4-thiazinan-4-yl)pyrazolo[1,5-a]pyridin-6-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 129098046
N-[1-[4-chloro-7-(1,1-dioxo-1,2,5-thiadiazepan-5-yl)pyrazolo[1,5-a]pyridin-6-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide;2,2,2-trifluoroacetic acid
CID 175709821
2-amino-N-[1-[8-chloro-5-(4-fluoropiperidin-1-yl)imidazo[1,5-a]pyridin-6-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide;bis(2,2,2-trifluoroacetic acid)
CID 129097891
2-amino-N-[1-[8-chloro-5-(1,1-dioxo-1,4-thiazinan-4-yl)imidazo[1,5-a]pyridin-6-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 129097895
2-amino-N-[1-[8-chloro-5-[(3S)-3-hydroxypiperidin-1-yl]imidazo[1,5-a]pyridin-6-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide;2,2,2-trifluoroacetic acid
CID 146232796
2-amino-N-[1-[4-chloro-3-cyano-7-[(3S)-3-hydroxypiperidin-1-yl]pyrazolo[1,5-a]pyridin-6-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 129097559
2-amino-N-[1-[8-chloro-5-[(2S)-2-methylpyrrolidin-1-yl]imidazo[1,5-a]pyridin-6-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide;bis(2,2,2-trifluoroacetic acid)
CID 129097454
2-amino-N-[(1S)-1-[8-chloro-5-[(2S)-2-methyl-1,1-dioxo-1,4-thiazinan-4-yl]imidazo[1,5-a]pyridin-6-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide;2-amino-N-[(1S)-1-[8-chloro-5-[(2R)-2-methyl-1,1-dioxo-1,4-thiazinan-4-yl]imidazo[1,5-a]pyridin-6-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 161220493
2-amino-N-[1-[8-chloro-5-(1,1-dioxo-1,4-thiazinan-4-yl)imidazo[1,5-a]pyridin-6-yl]-2-methylpropyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 129097596
2-amino-N-[1-[8-chloro-5-(4-methylsulfonylphenyl)imidazo[1,5-a]pyridin-6-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide;2,2,2-trifluoroacetic acid
CID 129097986
[(3R,5R)-1-[6-[1-[(2-aminopyrazolo[1,5-a]pyrimidine-3-carbonyl)amino]ethyl]-8-chloroimidazo[1,5-a]pyridin-5-yl]-5-hydroxypiperidin-3-yl] 2,2,2-trifluoroacetate
CID 129097693

Frequently Asked Questions

What is the IUPAC name of 2-amino-N-[1-[3,4-dichloro-7-(1,1-dioxo-1,2,5-thiadiazepan-5-yl)pyrazolo[1,5-a]pyridin-6-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-amino-N-[1-[3,4-dichloro-7-(1,1-dioxo-1,2,5-thiadiazepan-5-yl)pyrazolo[1,5-a]pyridin-6-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide;2,2,2-trifluoroacetic acid (CID 129097764) is 2-amino-N-[1-[3,4-dichloro-7-(1,1-dioxo-1,2,5-thiadiazepan-5-yl)pyrazolo[1,5-a]pyridin-6-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-amino-N-[1-[3,4-dichloro-7-(1,1-dioxo-1,2,5-thiadiazepan-5-yl)pyrazolo[1,5-a]pyridin-6-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-amino-N-[1-[3,4-dichloro-7-(1,1-dioxo-1,2,5-thiadiazepan-5-yl)pyrazolo[1,5-a]pyridin-6-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide;2,2,2-trifluoroacetic acid is CC(NC(=O)c1c(N)nn2cccnc12)c1cc(Cl)c2c(Cl)cnn2c1N1CCNS(=O)(=O)CC1.O=C(O)C(F)(F)F.
What is the InChIKey of 2-amino-N-[1-[3,4-dichloro-7-(1,1-dioxo-1,2,5-thiadiazepan-5-yl)pyrazolo[1,5-a]pyridin-6-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is MSYYJIBXZLVUML-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21Cl2N9O3S.C2HF3O2/c1-11(27-19(32)15-17(23)28-30-5-2-3-24-18(15)30)12-9-13(21)16-14(22)10-25-31(16)20(12)29-6-4-26-35(33,34)8-7-29;3-2(4,5)1(6)7/h2-3,5,9-11,26H,4,6-8H2,1H3,(H2,23,28)(H,27,32);(H,6,7).
What are the key properties of 2-amino-N-[1-[3,4-dichloro-7-(1,1-dioxo-1,2,5-thiadiazepan-5-yl)pyrazolo[1,5-a]pyridin-6-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide;2,2,2-trifluoroacetic acid?
2-amino-N-[1-[3,4-dichloro-7-(1,1-dioxo-1,2,5-thiadiazepan-5-yl)pyrazolo[1,5-a]pyridin-6-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 652.44 g/mol, XLogP of 2.13, 4 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-[1-[3,4-dichloro-7-(1,1-dioxo-1,2,5-thiadiazepan-5-yl)pyrazolo[1,5-a]pyridin-6-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 129097764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).