2-[4-[3-[(2-tert-butyl-1,1-dioxo-3H-1,2-benzothiazol-5-yl)amino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]-3-fluorooxan-4-yl]acetonitrile

C24H27FN6O4S — CID 137169299

About 2-[4-[3-[(2-tert-butyl-1,1-dioxo-3H-1,2-benzothiazol-5-yl)amino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]-3-fluorooxan-4-yl]acetonitrile

2-[4-[3-[(2-tert-butyl-1,1-dioxo-3H-1,2-benzothiazol-5-yl)amino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]-3-fluorooxan-4-yl]acetonitrile (PubChem CID 137169299) has the molecular formula C24H27FN6O4S and a molecular weight of 514.58 g/mol. Its IUPAC name is 2-[4-[3-[(2-tert-butyl-1,1-dioxo-3H-1,2-benzothiazol-5-yl)amino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]-3-fluorooxan-4-yl]acetonitrile.

Molecular Properties

• Compound Name: 2-[4-[3-[(2-tert-butyl-1,1-dioxo-3H-1,2-benzothiazol-5-yl)amino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]-3-fluorooxan-4-yl]acetonitrile
• PubChem CID: 137169299
• Molecular Formula: C24H27FN6O4S
• Molecular Weight: 514.58 g/mol
• Exact Mass: 514.18
• IUPAC Name: 2-[4-[3-[(2-tert-butyl-1,1-dioxo-3H-1,2-benzothiazol-5-yl)amino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]-3-fluorooxan-4-yl]acetonitrile
• SMILES: CC(C)(C)N1Cc2cc(Nc3nn(C4(CC#N)CCOCC4F)c4cc[nH]c(=O)c34)ccc2S1(=O)=O
• InChI: InChI=1S/C24H27FN6O4S/c1-23(2,3)30-13-15-12-16(4-5-18(15)36(30,33)34)28-21-20-17(6-10-27-22(20)32)31(29-21)24(7-9-26)8-11-35-14-19(24)25/h4-6,10,12,19H,7-8,11,13-14H2,1-3H3,(H,27,32)(H,28,29)
• InChIKey: KZDKKBCVTWYPRV-UHFFFAOYSA-N
• XLogP: 3.14
• TPSA: 133.11 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	514.58
LogP ≤ 5	3.14
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-[(2-tert-butyl-1,1-dioxo-3H-1,2-benzothiazol-5-yl)amino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]-3-fluorooxan-4-yl]acetonitrile?

The IUPAC name of 2-[4-[3-[(2-tert-butyl-1,1-dioxo-3H-1,2-benzothiazol-5-yl)amino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]-3-fluorooxan-4-yl]acetonitrile (CID 137169299) is 2-[4-[3-[(2-tert-butyl-1,1-dioxo-3H-1,2-benzothiazol-5-yl)amino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]-3-fluorooxan-4-yl]acetonitrile.

What is the SMILES notation for 2-[4-[3-[(2-tert-butyl-1,1-dioxo-3H-1,2-benzothiazol-5-yl)amino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]-3-fluorooxan-4-yl]acetonitrile?

The canonical SMILES for 2-[4-[3-[(2-tert-butyl-1,1-dioxo-3H-1,2-benzothiazol-5-yl)amino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]-3-fluorooxan-4-yl]acetonitrile is CC(C)(C)N1Cc2cc(Nc3nn(C4(CC#N)CCOCC4F)c4cc[nH]c(=O)c34)ccc2S1(=O)=O.

What is the InChIKey of 2-[4-[3-[(2-tert-butyl-1,1-dioxo-3H-1,2-benzothiazol-5-yl)amino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]-3-fluorooxan-4-yl]acetonitrile?

The InChIKey is KZDKKBCVTWYPRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27FN6O4S/c1-23(2,3)30-13-15-12-16(4-5-18(15)36(30,33)34)28-21-20-17(6-10-27-22(20)32)31(29-21)24(7-9-26)8-11-35-14-19(24)25/h4-6,10,12,19H,7-8,11,13-14H2,1-3H3,(H,27,32)(H,28,29).

What are the key properties of 2-[4-[3-[(2-tert-butyl-1,1-dioxo-3H-1,2-benzothiazol-5-yl)amino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]-3-fluorooxan-4-yl]acetonitrile?

2-[4-[3-[(2-tert-butyl-1,1-dioxo-3H-1,2-benzothiazol-5-yl)amino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]-3-fluorooxan-4-yl]acetonitrile has a molecular weight of 514.58 g/mol, XLogP of 3.14, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[3-[(2-tert-butyl-1,1-dioxo-3H-1,2-benzothiazol-5-yl)amino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]-3-fluorooxan-4-yl]acetonitrile is sourced from PubChem (CID 137169299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).