(2R)-N-[(2S,3R)-4-[[(4S)-6-(2-fluoro-2-methylpropyl)spiro[3,4-dihydropyrano[2,3-c]pyridine-2,1'-cyclobutane]-4-yl]amino]-1-[3-fluoro-5-(1,3-thiazol-2-yl)phenyl]-3-hydroxybutan-2-yl]-2-methoxypropanamide

C32H40F2N4O4S — CID 67270615

About (2R)-N-[(2S,3R)-4-[[(4S)-6-(2-fluoro-2-methylpropyl)spiro[3,4-dihydropyrano[2,3-c]pyridine-2,1'-cyclobutane]-4-yl]amino]-1-[3-fluoro-5-(1,3-thiazol-2-yl)phenyl]-3-hydroxybutan-2-yl]-2-methoxypropanamide

(2R)-N-[(2S,3R)-4-[[(4S)-6-(2-fluoro-2-methylpropyl)spiro[3,4-dihydropyrano[2,3-c]pyridine-2,1'-cyclobutane]-4-yl]amino]-1-[3-fluoro-5-(1,3-thiazol-2-yl)phenyl]-3-hydroxybutan-2-yl]-2-methoxypropanamide (PubChem CID 67270615) has the molecular formula C32H40F2N4O4S and a molecular weight of 614.76 g/mol. Its IUPAC name is (2R)-N-[(2S,3R)-4-[[(4S)-6-(2-fluoro-2-methylpropyl)spiro[3,4-dihydropyrano[2,3-c]pyridine-2,1'-cyclobutane]-4-yl]amino]-1-[3-fluoro-5-(1,3-thiazol-2-yl)phenyl]-3-hydroxybutan-2-yl]-2-methoxypropanamide.

Molecular Properties

• Compound Name: (2R)-N-[(2S,3R)-4-[[(4S)-6-(2-fluoro-2-methylpropyl)spiro[3,4-dihydropyrano[2,3-c]pyridine-2,1'-cyclobutane]-4-yl]amino]-1-[3-fluoro-5-(1,3-thiazol-2-yl)phenyl]-3-hydroxybutan-2-yl]-2-methoxypropanamide
• PubChem CID: 67270615
• Molecular Formula: C32H40F2N4O4S
• Molecular Weight: 614.76 g/mol
• Exact Mass: 614.27
• IUPAC Name: (2R)-N-[(2S,3R)-4-[[(4S)-6-(2-fluoro-2-methylpropyl)spiro[3,4-dihydropyrano[2,3-c]pyridine-2,1'-cyclobutane]-4-yl]amino]-1-[3-fluoro-5-(1,3-thiazol-2-yl)phenyl]-3-hydroxybutan-2-yl]-2-methoxypropanamide
• SMILES: CO[C@H](C)C(=O)N[C@@H](Cc1cc(F)cc(-c2nccs2)c1)[C@H](O)CN[C@H]1CC2(CCC2)Oc2cnc(CC(C)(C)F)cc21
• InChI: InChI=1S/C32H40F2N4O4S/c1-19(41-4)29(40)38-25(12-20-10-21(13-22(33)11-20)30-35-8-9-43-30)27(39)17-37-26-16-32(6-5-7-32)42-28-18-36-23(14-24(26)28)15-31(2,3)34/h8-11,13-14,18-19,25-27,37,39H,5-7,12,15-17H2,1-4H3,(H,38,40)/t19-,25+,26+,27-/m1/s1
• InChIKey: NQGBQHUHJZSVGA-YFYVCGBBSA-N
• XLogP: 5.09
• TPSA: 105.60 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	614.76
LogP ≤ 5	5.09
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (2R)-N-[(2S,3R)-4-[[(4S)-6-(2-fluoro-2-methylpropyl)spiro[3,4-dihydropyrano[2,3-c]pyridine-2,1'-cyclobutane]-4-yl]amino]-1-[3-fluoro-5-(1,3-thiazol-2-yl)phenyl]-3-hydroxybutan-2-yl]-2-methoxypropanamide?

The IUPAC name of (2R)-N-[(2S,3R)-4-[[(4S)-6-(2-fluoro-2-methylpropyl)spiro[3,4-dihydropyrano[2,3-c]pyridine-2,1'-cyclobutane]-4-yl]amino]-1-[3-fluoro-5-(1,3-thiazol-2-yl)phenyl]-3-hydroxybutan-2-yl]-2-methoxypropanamide (CID 67270615) is (2R)-N-[(2S,3R)-4-[[(4S)-6-(2-fluoro-2-methylpropyl)spiro[3,4-dihydropyrano[2,3-c]pyridine-2,1'-cyclobutane]-4-yl]amino]-1-[3-fluoro-5-(1,3-thiazol-2-yl)phenyl]-3-hydroxybutan-2-yl]-2-methoxypropanamide.

What is the SMILES notation for (2R)-N-[(2S,3R)-4-[[(4S)-6-(2-fluoro-2-methylpropyl)spiro[3,4-dihydropyrano[2,3-c]pyridine-2,1'-cyclobutane]-4-yl]amino]-1-[3-fluoro-5-(1,3-thiazol-2-yl)phenyl]-3-hydroxybutan-2-yl]-2-methoxypropanamide?

The canonical SMILES for (2R)-N-[(2S,3R)-4-[[(4S)-6-(2-fluoro-2-methylpropyl)spiro[3,4-dihydropyrano[2,3-c]pyridine-2,1'-cyclobutane]-4-yl]amino]-1-[3-fluoro-5-(1,3-thiazol-2-yl)phenyl]-3-hydroxybutan-2-yl]-2-methoxypropanamide is CO[C@H](C)C(=O)N[C@@H](Cc1cc(F)cc(-c2nccs2)c1)[C@H](O)CN[C@H]1CC2(CCC2)Oc2cnc(CC(C)(C)F)cc21.

What is the InChIKey of (2R)-N-[(2S,3R)-4-[[(4S)-6-(2-fluoro-2-methylpropyl)spiro[3,4-dihydropyrano[2,3-c]pyridine-2,1'-cyclobutane]-4-yl]amino]-1-[3-fluoro-5-(1,3-thiazol-2-yl)phenyl]-3-hydroxybutan-2-yl]-2-methoxypropanamide?

The InChIKey is NQGBQHUHJZSVGA-YFYVCGBBSA-N. The full InChI is InChI=1S/C32H40F2N4O4S/c1-19(41-4)29(40)38-25(12-20-10-21(13-22(33)11-20)30-35-8-9-43-30)27(39)17-37-26-16-32(6-5-7-32)42-28-18-36-23(14-24(26)28)15-31(2,3)34/h8-11,13-14,18-19,25-27,37,39H,5-7,12,15-17H2,1-4H3,(H,38,40)/t19-,25+,26+,27-/m1/s1.

What are the key properties of (2R)-N-[(2S,3R)-4-[[(4S)-6-(2-fluoro-2-methylpropyl)spiro[3,4-dihydropyrano[2,3-c]pyridine-2,1'-cyclobutane]-4-yl]amino]-1-[3-fluoro-5-(1,3-thiazol-2-yl)phenyl]-3-hydroxybutan-2-yl]-2-methoxypropanamide?

(2R)-N-[(2S,3R)-4-[[(4S)-6-(2-fluoro-2-methylpropyl)spiro[3,4-dihydropyrano[2,3-c]pyridine-2,1'-cyclobutane]-4-yl]amino]-1-[3-fluoro-5-(1,3-thiazol-2-yl)phenyl]-3-hydroxybutan-2-yl]-2-methoxypropanamide has a molecular weight of 614.76 g/mol, XLogP of 5.09, 12 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-N-[(2S,3R)-4-[[(4S)-6-(2-fluoro-2-methylpropyl)spiro[3,4-dihydropyrano[2,3-c]pyridine-2,1'-cyclobutane]-4-yl]amino]-1-[3-fluoro-5-(1,3-thiazol-2-yl)phenyl]-3-hydroxybutan-2-yl]-2-methoxypropanamide is sourced from PubChem (CID 67270615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).