(S)-N-[(1R)-1-[8-[1-[(1S,2S)-2-fluorocyclopropanecarbonyl]azetidin-3-yl]oxy-3-[[(8R)-7,7,8-trimethyl-5-oxo-8H-pyrano[4,3-b]pyridin-2-yl]amino]isoquinolin-5-yl]propyl]-2-methylpropane-2-sulfinamide

C34H42FN5O5S — CID 165117899

About (S)-N-[(1R)-1-[8-[1-[(1S,2S)-2-fluorocyclopropanecarbonyl]azetidin-3-yl]oxy-3-[[(8R)-7,7,8-trimethyl-5-oxo-8H-pyrano[4,3-b]pyridin-2-yl]amino]isoquinolin-5-yl]propyl]-2-methylpropane-2-sulfinamide

(S)-N-[(1R)-1-[8-[1-[(1S,2S)-2-fluorocyclopropanecarbonyl]azetidin-3-yl]oxy-3-[[(8R)-7,7,8-trimethyl-5-oxo-8H-pyrano[4,3-b]pyridin-2-yl]amino]isoquinolin-5-yl]propyl]-2-methylpropane-2-sulfinamide (PubChem CID 165117899) has the molecular formula C34H42FN5O5S and a molecular weight of 651.81 g/mol. Its IUPAC name is (S)-N-[(1R)-1-[8-[1-[(1S,2S)-2-fluorocyclopropanecarbonyl]azetidin-3-yl]oxy-3-[[(8R)-7,7,8-trimethyl-5-oxo-8H-pyrano[4,3-b]pyridin-2-yl]amino]isoquinolin-5-yl]propyl]-2-methylpropane-2-sulfinamide.

Molecular Properties

• Compound Name: (S)-N-[(1R)-1-[8-[1-[(1S,2S)-2-fluorocyclopropanecarbonyl]azetidin-3-yl]oxy-3-[[(8R)-7,7,8-trimethyl-5-oxo-8H-pyrano[4,3-b]pyridin-2-yl]amino]isoquinolin-5-yl]propyl]-2-methylpropane-2-sulfinamide
• PubChem CID: 165117899
• Molecular Formula: C34H42FN5O5S
• Molecular Weight: 651.81 g/mol
• Exact Mass: 651.29
• IUPAC Name: (S)-N-[(1R)-1-[8-[1-[(1S,2S)-2-fluorocyclopropanecarbonyl]azetidin-3-yl]oxy-3-[[(8R)-7,7,8-trimethyl-5-oxo-8H-pyrano[4,3-b]pyridin-2-yl]amino]isoquinolin-5-yl]propyl]-2-methylpropane-2-sulfinamide
• SMILES: CC[C@@H](N[S@@](=O)C(C)(C)C)c1ccc(OC2CN(C(=O)[C@@H]3C[C@@H]3F)C2)c2cnc(Nc3ccc4c(n3)[C@@H](C)C(C)(C)OC4=O)cc12
• InChI: InChI=1S/C34H42FN5O5S/c1-8-26(39-46(43)33(3,4)5)20-9-11-27(44-19-16-40(17-19)31(41)23-13-25(23)35)24-15-36-29(14-22(20)24)37-28-12-10-21-30(38-28)18(2)34(6,7)45-32(21)42/h9-12,14-15,18-19,23,25-26,39H,8,13,16-17H2,1-7H3,(H,36,37,38)/t18-,23-,25+,26-,46+/m1/s1
• InChIKey: NSZOWBBBXYFXTH-FOQYLOKQSA-N
• XLogP: 5.88
• TPSA: 122.75 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	651.81
LogP ≤ 5	5.88
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (S)-N-[(1R)-1-[8-[1-[(1S,2S)-2-fluorocyclopropanecarbonyl]azetidin-3-yl]oxy-3-[[(8R)-7,7,8-trimethyl-5-oxo-8H-pyrano[4,3-b]pyridin-2-yl]amino]isoquinolin-5-yl]propyl]-2-methylpropane-2-sulfinamide?

The IUPAC name of (S)-N-[(1R)-1-[8-[1-[(1S,2S)-2-fluorocyclopropanecarbonyl]azetidin-3-yl]oxy-3-[[(8R)-7,7,8-trimethyl-5-oxo-8H-pyrano[4,3-b]pyridin-2-yl]amino]isoquinolin-5-yl]propyl]-2-methylpropane-2-sulfinamide (CID 165117899) is (S)-N-[(1R)-1-[8-[1-[(1S,2S)-2-fluorocyclopropanecarbonyl]azetidin-3-yl]oxy-3-[[(8R)-7,7,8-trimethyl-5-oxo-8H-pyrano[4,3-b]pyridin-2-yl]amino]isoquinolin-5-yl]propyl]-2-methylpropane-2-sulfinamide.

What is the SMILES notation for (S)-N-[(1R)-1-[8-[1-[(1S,2S)-2-fluorocyclopropanecarbonyl]azetidin-3-yl]oxy-3-[[(8R)-7,7,8-trimethyl-5-oxo-8H-pyrano[4,3-b]pyridin-2-yl]amino]isoquinolin-5-yl]propyl]-2-methylpropane-2-sulfinamide?

The canonical SMILES for (S)-N-[(1R)-1-[8-[1-[(1S,2S)-2-fluorocyclopropanecarbonyl]azetidin-3-yl]oxy-3-[[(8R)-7,7,8-trimethyl-5-oxo-8H-pyrano[4,3-b]pyridin-2-yl]amino]isoquinolin-5-yl]propyl]-2-methylpropane-2-sulfinamide is CC[C@@H](N[S@@](=O)C(C)(C)C)c1ccc(OC2CN(C(=O)[C@@H]3C[C@@H]3F)C2)c2cnc(Nc3ccc4c(n3)[C@@H](C)C(C)(C)OC4=O)cc12.

What is the InChIKey of (S)-N-[(1R)-1-[8-[1-[(1S,2S)-2-fluorocyclopropanecarbonyl]azetidin-3-yl]oxy-3-[[(8R)-7,7,8-trimethyl-5-oxo-8H-pyrano[4,3-b]pyridin-2-yl]amino]isoquinolin-5-yl]propyl]-2-methylpropane-2-sulfinamide?

The InChIKey is NSZOWBBBXYFXTH-FOQYLOKQSA-N. The full InChI is InChI=1S/C34H42FN5O5S/c1-8-26(39-46(43)33(3,4)5)20-9-11-27(44-19-16-40(17-19)31(41)23-13-25(23)35)24-15-36-29(14-22(20)24)37-28-12-10-21-30(38-28)18(2)34(6,7)45-32(21)42/h9-12,14-15,18-19,23,25-26,39H,8,13,16-17H2,1-7H3,(H,36,37,38)/t18-,23-,25+,26-,46+/m1/s1.

What are the key properties of (S)-N-[(1R)-1-[8-[1-[(1S,2S)-2-fluorocyclopropanecarbonyl]azetidin-3-yl]oxy-3-[[(8R)-7,7,8-trimethyl-5-oxo-8H-pyrano[4,3-b]pyridin-2-yl]amino]isoquinolin-5-yl]propyl]-2-methylpropane-2-sulfinamide?

(S)-N-[(1R)-1-[8-[1-[(1S,2S)-2-fluorocyclopropanecarbonyl]azetidin-3-yl]oxy-3-[[(8R)-7,7,8-trimethyl-5-oxo-8H-pyrano[4,3-b]pyridin-2-yl]amino]isoquinolin-5-yl]propyl]-2-methylpropane-2-sulfinamide has a molecular weight of 651.81 g/mol, XLogP of 5.88, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (S)-N-[(1R)-1-[8-[1-[(1S,2S)-2-fluorocyclopropanecarbonyl]azetidin-3-yl]oxy-3-[[(8R)-7,7,8-trimethyl-5-oxo-8H-pyrano[4,3-b]pyridin-2-yl]amino]isoquinolin-5-yl]propyl]-2-methylpropane-2-sulfinamide is sourced from PubChem (CID 165117899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).