2-amino-N-[1-[8-chloro-5-(1,1-dioxo-1,4-thiazinan-4-yl)imidazo[1,5-a]pyridin-6-yl]-2,2,2-trifluoroethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

C20H18ClF3N8O3S — CID 129097956

IUPAC2-amino-N-[1-[8-chloro-5-(1,1-dioxo-1,4-thiazinan-4-yl)imidazo[1,5-a]pyridin-6-yl]-2,2,2-trifluoroethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESNc1nn2cccnc2c1C(=O)NC(c1cc(Cl)c2cncn2c1N1CCS(=O)(=O)CC1)C(F)(F)F
InChIInChI=1S/C20H18ClF3N8O3S/c21-12-8-11(19(31-10-26-9-13(12)31)30-4-6-36(34,35)7-5-30)15(20(22,23)24)28-18(33)14-16(25)29-32-3-1-2-27-17(14)32/h1-3,8-10,15H,4-7H2,(H2,25,29)(H,28,33)
InChIKeyLOCFXCFOFRCPNA-UHFFFAOYSA-N
MW542.93 g/mol
LogP1.88
Rot. Bonds4

About 2-amino-N-[1-[8-chloro-5-(1,1-dioxo-1,4-thiazinan-4-yl)imidazo[1,5-a]pyridin-6-yl]-2,2,2-trifluoroethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

2-amino-N-[1-[8-chloro-5-(1,1-dioxo-1,4-thiazinan-4-yl)imidazo[1,5-a]pyridin-6-yl]-2,2,2-trifluoroethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 129097956) has the molecular formula C20H18ClF3N8O3S and a molecular weight of 542.93 g/mol. Its IUPAC name is 2-amino-N-[1-[8-chloro-5-(1,1-dioxo-1,4-thiazinan-4-yl)imidazo[1,5-a]pyridin-6-yl]-2,2,2-trifluoroethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

Compound Name2-amino-N-[1-[8-chloro-5-(1,1-dioxo-1,4-thiazinan-4-yl)imidazo[1,5-a]pyridin-6-yl]-2,2,2-trifluoroethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
PubChem CID129097956
Molecular FormulaC20H18ClF3N8O3S
Molecular Weight542.93 g/mol
Exact Mass542.09
IUPAC Name2-amino-N-[1-[8-chloro-5-(1,1-dioxo-1,4-thiazinan-4-yl)imidazo[1,5-a]pyridin-6-yl]-2,2,2-trifluoroethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESNc1nn2cccnc2c1C(=O)NC(c1cc(Cl)c2cncn2c1N1CCS(=O)(=O)CC1)C(F)(F)F
InChIInChI=1S/C20H18ClF3N8O3S/c21-12-8-11(19(31-10-26-9-13(12)31)30-4-6-36(34,35)7-5-30)15(20(22,23)24)28-18(33)14-16(25)29-32-3-1-2-27-17(14)32/h1-3,8-10,15H,4-7H2,(H2,25,29)(H,28,33)
InChIKeyLOCFXCFOFRCPNA-UHFFFAOYSA-N
XLogP1.88
TPSA139.99 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500542.93
LogP ≤ 51.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 2-amino-N-[1-[8-chloro-5-(1,1-dioxo-1,4-thiazinan-4-yl)imidazo[1,5-a]pyridin-6-yl]-2,2,2-trifluoroethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-amino-N-[1-[8-chloro-5-(1,1-dioxo-1,4-thiazinan-4-yl)imidazo[1,5-a]pyridin-6-yl]-2,2,2-trifluoroethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The IUPAC name of 2-amino-N-[1-[8-chloro-5-(1,1-dioxo-1,4-thiazinan-4-yl)imidazo[1,5-a]pyridin-6-yl]-2,2,2-trifluoroethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 129097956) is 2-amino-N-[1-[8-chloro-5-(1,1-dioxo-1,4-thiazinan-4-yl)imidazo[1,5-a]pyridin-6-yl]-2,2,2-trifluoroethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.
What is the SMILES notation for 2-amino-N-[1-[8-chloro-5-(1,1-dioxo-1,4-thiazinan-4-yl)imidazo[1,5-a]pyridin-6-yl]-2,2,2-trifluoroethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The canonical SMILES for 2-amino-N-[1-[8-chloro-5-(1,1-dioxo-1,4-thiazinan-4-yl)imidazo[1,5-a]pyridin-6-yl]-2,2,2-trifluoroethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is Nc1nn2cccnc2c1C(=O)NC(c1cc(Cl)c2cncn2c1N1CCS(=O)(=O)CC1)C(F)(F)F.
What is the InChIKey of 2-amino-N-[1-[8-chloro-5-(1,1-dioxo-1,4-thiazinan-4-yl)imidazo[1,5-a]pyridin-6-yl]-2,2,2-trifluoroethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The InChIKey is LOCFXCFOFRCPNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18ClF3N8O3S/c21-12-8-11(19(31-10-26-9-13(12)31)30-4-6-36(34,35)7-5-30)15(20(22,23)24)28-18(33)14-16(25)29-32-3-1-2-27-17(14)32/h1-3,8-10,15H,4-7H2,(H2,25,29)(H,28,33).
What are the key properties of 2-amino-N-[1-[8-chloro-5-(1,1-dioxo-1,4-thiazinan-4-yl)imidazo[1,5-a]pyridin-6-yl]-2,2,2-trifluoroethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
2-amino-N-[1-[8-chloro-5-(1,1-dioxo-1,4-thiazinan-4-yl)imidazo[1,5-a]pyridin-6-yl]-2,2,2-trifluoroethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 542.93 g/mol, XLogP of 1.88, 4 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-[1-[8-chloro-5-(1,1-dioxo-1,4-thiazinan-4-yl)imidazo[1,5-a]pyridin-6-yl]-2,2,2-trifluoroethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 129097956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).