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

C22H22ClF3N8O5S — CID 175709821

IUPACN-[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
SMILESCC(NC(=O)c1cnn2cccnc12)c1cc(Cl)c2ccnn2c1N1CCNS(=O)(=O)CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C20H21ClN8O3S.C2HF3O2/c1-13(26-19(30)15-12-24-28-7-2-4-22-18(15)28)14-11-16(21)17-3-5-23-29(17)20(14)27-8-6-25-33(31,32)10-9-27;3-2(4,5)1(6)7/h2-5,7,11-13,25H,6,8-10H2,1H3,(H,26,30);(H,6,7)
InChIKeyXZSSVFKFIVFUAZ-UHFFFAOYSA-N
MW602.98 g/mol
LogP1.89
Rot. Bonds4

About 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

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 (PubChem CID 175709821) has the molecular formula C22H22ClF3N8O5S and a molecular weight of 602.98 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[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
PubChem CID175709821
Molecular FormulaC22H22ClF3N8O5S
Molecular Weight602.98 g/mol
Exact Mass602.11
IUPAC NameN-[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
SMILESCC(NC(=O)c1cnn2cccnc12)c1cc(Cl)c2ccnn2c1N1CCNS(=O)(=O)CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C20H21ClN8O3S.C2HF3O2/c1-13(26-19(30)15-12-24-28-7-2-4-22-18(15)28)14-11-16(21)17-3-5-23-29(17)20(14)27-8-6-25-33(31,32)10-9-27;3-2(4,5)1(6)7/h2-5,7,11-13,25H,6,8-10H2,1H3,(H,26,30);(H,6,7)
InChIKeyXZSSVFKFIVFUAZ-UHFFFAOYSA-N
XLogP1.89
TPSA163.30 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500602.98
LogP ≤ 51.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze 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 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;2,2,2-trifluoroacetic acid
CID 129097764
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-[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
N-[(1R)-1-pyridin-2-ylethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 39991149
N-[(1R)-1-(5-methylfuran-2-yl)ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 94001412
N-[(1R)-1-(4-phenylphenyl)ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 52534736
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-[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-[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
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(NC(=O)c1cnn2cccnc12)c1cc(Cl)c2ccnn2c1N1CCNS(=O)(=O)CC1.O=C(O)C(F)(F)F.
What is the InChIKey of 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?
The InChIKey is XZSSVFKFIVFUAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21ClN8O3S.C2HF3O2/c1-13(26-19(30)15-12-24-28-7-2-4-22-18(15)28)14-11-16(21)17-3-5-23-29(17)20(14)27-8-6-25-33(31,32)10-9-27;3-2(4,5)1(6)7/h2-5,7,11-13,25H,6,8-10H2,1H3,(H,26,30);(H,6,7).
What are the key properties of 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?
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 has a molecular weight of 602.98 g/mol, XLogP of 1.89, 4 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 175709821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).