2-amino-N-[(1S)-1-[4-chloro-7-(1,1-dioxo-1,4-thiazinan-4-yl)-3-fluoropyrazolo[1,5-a]pyridin-6-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

C20H20ClFN8O3S — CID 129097775

About 2-amino-N-[(1S)-1-[4-chloro-7-(1,1-dioxo-1,4-thiazinan-4-yl)-3-fluoropyrazolo[1,5-a]pyridin-6-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

2-amino-N-[(1S)-1-[4-chloro-7-(1,1-dioxo-1,4-thiazinan-4-yl)-3-fluoropyrazolo[1,5-a]pyridin-6-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 129097775) has the molecular formula C20H20ClFN8O3S and a molecular weight of 506.95 g/mol. Its IUPAC name is 2-amino-N-[(1S)-1-[4-chloro-7-(1,1-dioxo-1,4-thiazinan-4-yl)-3-fluoropyrazolo[1,5-a]pyridin-6-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

• Compound Name: 2-amino-N-[(1S)-1-[4-chloro-7-(1,1-dioxo-1,4-thiazinan-4-yl)-3-fluoropyrazolo[1,5-a]pyridin-6-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
• PubChem CID: 129097775
• Molecular Formula: C20H20ClFN8O3S
• Molecular Weight: 506.95 g/mol
• Exact Mass: 506.11
• IUPAC Name: 2-amino-N-[(1S)-1-[4-chloro-7-(1,1-dioxo-1,4-thiazinan-4-yl)-3-fluoropyrazolo[1,5-a]pyridin-6-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
• SMILES: C[C@H](NC(=O)c1c(N)nn2cccnc12)c1cc(Cl)c2c(F)cnn2c1N1CCS(=O)(=O)CC1
• InChI: InChI=1S/C20H20ClFN8O3S/c1-11(26-19(31)15-17(23)27-29-4-2-3-24-18(15)29)12-9-13(21)16-14(22)10-25-30(16)20(12)28-5-7-34(32,33)8-6-28/h2-4,9-11H,5-8H2,1H3,(H2,23,27)(H,26,31)/t11-/m0/s1
• InChIKey: BJZAGPURCJXEDF-NSHDSACASA-N
• XLogP: 1.48
• TPSA: 139.99 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	506.95
LogP ≤ 5	1.48
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 2-amino-N-[(1S)-1-[4-chloro-7-(1,1-dioxo-1,4-thiazinan-4-yl)-3-fluoropyrazolo[1,5-a]pyridin-6-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?

The IUPAC name of 2-amino-N-[(1S)-1-[4-chloro-7-(1,1-dioxo-1,4-thiazinan-4-yl)-3-fluoropyrazolo[1,5-a]pyridin-6-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 129097775) is 2-amino-N-[(1S)-1-[4-chloro-7-(1,1-dioxo-1,4-thiazinan-4-yl)-3-fluoropyrazolo[1,5-a]pyridin-6-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.

What is the SMILES notation for 2-amino-N-[(1S)-1-[4-chloro-7-(1,1-dioxo-1,4-thiazinan-4-yl)-3-fluoropyrazolo[1,5-a]pyridin-6-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?

The canonical SMILES for 2-amino-N-[(1S)-1-[4-chloro-7-(1,1-dioxo-1,4-thiazinan-4-yl)-3-fluoropyrazolo[1,5-a]pyridin-6-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is C[C@H](NC(=O)c1c(N)nn2cccnc12)c1cc(Cl)c2c(F)cnn2c1N1CCS(=O)(=O)CC1.

What is the InChIKey of 2-amino-N-[(1S)-1-[4-chloro-7-(1,1-dioxo-1,4-thiazinan-4-yl)-3-fluoropyrazolo[1,5-a]pyridin-6-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?

The InChIKey is BJZAGPURCJXEDF-NSHDSACASA-N. The full InChI is InChI=1S/C20H20ClFN8O3S/c1-11(26-19(31)15-17(23)27-29-4-2-3-24-18(15)29)12-9-13(21)16-14(22)10-25-30(16)20(12)28-5-7-34(32,33)8-6-28/h2-4,9-11H,5-8H2,1H3,(H2,23,27)(H,26,31)/t11-/m0/s1.

What are the key properties of 2-amino-N-[(1S)-1-[4-chloro-7-(1,1-dioxo-1,4-thiazinan-4-yl)-3-fluoropyrazolo[1,5-a]pyridin-6-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?

2-amino-N-[(1S)-1-[4-chloro-7-(1,1-dioxo-1,4-thiazinan-4-yl)-3-fluoropyrazolo[1,5-a]pyridin-6-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 506.95 g/mol, XLogP of 1.48, 4 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-N-[(1S)-1-[4-chloro-7-(1,1-dioxo-1,4-thiazinan-4-yl)-3-fluoropyrazolo[1,5-a]pyridin-6-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 129097775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).