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

C27H29F4N7O4S — CID 136950658

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

2-[(3R,4R)-4-[3-[[1,1-dioxo-2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]-3H-1,2-benzothiazol-5-yl]amino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]-3-fluorooxan-4-yl]acetonitrile (PubChem CID 136950658) has the molecular formula C27H29F4N7O4S and a molecular weight of 623.63 g/mol. Its IUPAC name is 2-[(3R,4R)-4-[3-[[1,1-dioxo-2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]-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-[(3R,4R)-4-[3-[[1,1-dioxo-2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]-3H-1,2-benzothiazol-5-yl]amino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]-3-fluorooxan-4-yl]acetonitrile
• PubChem CID: 136950658
• Molecular Formula: C27H29F4N7O4S
• Molecular Weight: 623.63 g/mol
• Exact Mass: 623.19
• IUPAC Name: 2-[(3R,4R)-4-[3-[[1,1-dioxo-2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]-3H-1,2-benzothiazol-5-yl]amino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]-3-fluorooxan-4-yl]acetonitrile
• SMILES: N#CC[C@@]1(n2nc(Nc3ccc4c(c3)CN(C3CCN(CC(F)(F)F)CC3)S4(=O)=O)c3c(=O)[nH]ccc32)CCOC[C@@H]1F
• InChI: InChI=1S/C27H29F4N7O4S/c28-22-15-42-12-7-26(22,6-8-32)38-20-3-9-33-25(39)23(20)24(35-38)34-18-1-2-21-17(13-18)14-37(43(21,40)41)19-4-10-36(11-5-19)16-27(29,30)31/h1-3,9,13,19,22H,4-7,10-12,14-16H2,(H,33,39)(H,34,35)/t22-,26+/m0/s1
• InChIKey: AXLSAJBAFIAJCA-BKMJKUGQSA-N
• XLogP: 3.37
• TPSA: 136.35 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	623.63
LogP ≤ 5	3.37
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-[(3R,4R)-4-[3-[[1,1-dioxo-2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]-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-[(3R,4R)-4-[3-[[1,1-dioxo-2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]-3H-1,2-benzothiazol-5-yl]amino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]-3-fluorooxan-4-yl]acetonitrile (CID 136950658) is 2-[(3R,4R)-4-[3-[[1,1-dioxo-2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]-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-[(3R,4R)-4-[3-[[1,1-dioxo-2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]-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-[(3R,4R)-4-[3-[[1,1-dioxo-2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]-3H-1,2-benzothiazol-5-yl]amino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]-3-fluorooxan-4-yl]acetonitrile is N#CC[C@@]1(n2nc(Nc3ccc4c(c3)CN(C3CCN(CC(F)(F)F)CC3)S4(=O)=O)c3c(=O)[nH]ccc32)CCOC[C@@H]1F.

What is the InChIKey of 2-[(3R,4R)-4-[3-[[1,1-dioxo-2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]-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 AXLSAJBAFIAJCA-BKMJKUGQSA-N. The full InChI is InChI=1S/C27H29F4N7O4S/c28-22-15-42-12-7-26(22,6-8-32)38-20-3-9-33-25(39)23(20)24(35-38)34-18-1-2-21-17(13-18)14-37(43(21,40)41)19-4-10-36(11-5-19)16-27(29,30)31/h1-3,9,13,19,22H,4-7,10-12,14-16H2,(H,33,39)(H,34,35)/t22-,26+/m0/s1.

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

2-[(3R,4R)-4-[3-[[1,1-dioxo-2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]-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 623.63 g/mol, XLogP of 3.37, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3R,4R)-4-[3-[[1,1-dioxo-2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]-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 136950658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).