2-amino-N-[1-[8-chloro-5-(1,1-dioxo-1,2,5-thiadiazepan-5-yl)-1-(trifluoromethyl)imidazo[1,5-a]pyridin-6-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

C21H21ClF3N9O3S — CID 129097513

IUPAC2-amino-N-[1-[8-chloro-5-(1,1-dioxo-1,2,5-thiadiazepan-5-yl)-1-(trifluoromethyl)imidazo[1,5-a]pyridin-6-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESCC(NC(=O)c1c(N)nn2cccnc12)c1cc(Cl)c2c(C(F)(F)F)ncn2c1N1CCNS(=O)(=O)CC1
InChIInChI=1S/C21H21ClF3N9O3S/c1-11(30-19(35)14-17(26)31-34-5-2-3-27-18(14)34)12-9-13(22)15-16(21(23,24)25)28-10-33(15)20(12)32-6-4-29-38(36,37)8-7-32/h2-3,5,9-11,29H,4,6-8H2,1H3,(H2,26,31)(H,30,35)
InChIKeyFMPBOMHQBWIEOX-UHFFFAOYSA-N
MW571.97 g/mol
LogP1.86
Rot. Bonds4

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

2-amino-N-[1-[8-chloro-5-(1,1-dioxo-1,2,5-thiadiazepan-5-yl)-1-(trifluoromethyl)imidazo[1,5-a]pyridin-6-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 129097513) has the molecular formula C21H21ClF3N9O3S and a molecular weight of 571.97 g/mol. Its IUPAC name is 2-amino-N-[1-[8-chloro-5-(1,1-dioxo-1,2,5-thiadiazepan-5-yl)-1-(trifluoromethyl)imidazo[1,5-a]pyridin-6-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

Compound Name2-amino-N-[1-[8-chloro-5-(1,1-dioxo-1,2,5-thiadiazepan-5-yl)-1-(trifluoromethyl)imidazo[1,5-a]pyridin-6-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
PubChem CID129097513
Molecular FormulaC21H21ClF3N9O3S
Molecular Weight571.97 g/mol
Exact Mass571.11
IUPAC Name2-amino-N-[1-[8-chloro-5-(1,1-dioxo-1,2,5-thiadiazepan-5-yl)-1-(trifluoromethyl)imidazo[1,5-a]pyridin-6-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESCC(NC(=O)c1c(N)nn2cccnc12)c1cc(Cl)c2c(C(F)(F)F)ncn2c1N1CCNS(=O)(=O)CC1
InChIInChI=1S/C21H21ClF3N9O3S/c1-11(30-19(35)14-17(26)31-34-5-2-3-27-18(14)34)12-9-13(22)15-16(21(23,24)25)28-10-33(15)20(12)32-6-4-29-38(36,37)8-7-32/h2-3,5,9-11,29H,4,6-8H2,1H3,(H2,26,31)(H,30,35)
InChIKeyFMPBOMHQBWIEOX-UHFFFAOYSA-N
XLogP1.86
TPSA152.02 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500571.97
LogP ≤ 51.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze 2-amino-N-[1-[8-chloro-5-(1,1-dioxo-1,2,5-thiadiazepan-5-yl)-1-(trifluoromethyl)imidazo[1,5-a]pyridin-6-yl]ethyl]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-1,2,5-thiadiazepan-5-yl)-1-(trifluoromethyl)imidazo[1,5-a]pyridin-6-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The IUPAC name of 2-amino-N-[1-[8-chloro-5-(1,1-dioxo-1,2,5-thiadiazepan-5-yl)-1-(trifluoromethyl)imidazo[1,5-a]pyridin-6-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 129097513) is 2-amino-N-[1-[8-chloro-5-(1,1-dioxo-1,2,5-thiadiazepan-5-yl)-1-(trifluoromethyl)imidazo[1,5-a]pyridin-6-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.
What is the SMILES notation for 2-amino-N-[1-[8-chloro-5-(1,1-dioxo-1,2,5-thiadiazepan-5-yl)-1-(trifluoromethyl)imidazo[1,5-a]pyridin-6-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The canonical SMILES for 2-amino-N-[1-[8-chloro-5-(1,1-dioxo-1,2,5-thiadiazepan-5-yl)-1-(trifluoromethyl)imidazo[1,5-a]pyridin-6-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is CC(NC(=O)c1c(N)nn2cccnc12)c1cc(Cl)c2c(C(F)(F)F)ncn2c1N1CCNS(=O)(=O)CC1.
What is the InChIKey of 2-amino-N-[1-[8-chloro-5-(1,1-dioxo-1,2,5-thiadiazepan-5-yl)-1-(trifluoromethyl)imidazo[1,5-a]pyridin-6-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The InChIKey is FMPBOMHQBWIEOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClF3N9O3S/c1-11(30-19(35)14-17(26)31-34-5-2-3-27-18(14)34)12-9-13(22)15-16(21(23,24)25)28-10-33(15)20(12)32-6-4-29-38(36,37)8-7-32/h2-3,5,9-11,29H,4,6-8H2,1H3,(H2,26,31)(H,30,35).
What are the key properties of 2-amino-N-[1-[8-chloro-5-(1,1-dioxo-1,2,5-thiadiazepan-5-yl)-1-(trifluoromethyl)imidazo[1,5-a]pyridin-6-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
2-amino-N-[1-[8-chloro-5-(1,1-dioxo-1,2,5-thiadiazepan-5-yl)-1-(trifluoromethyl)imidazo[1,5-a]pyridin-6-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 571.97 g/mol, XLogP of 1.86, 4 rotatable bonds, 3 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-1,2,5-thiadiazepan-5-yl)-1-(trifluoromethyl)imidazo[1,5-a]pyridin-6-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 129097513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).