(2R)-N-[(2S,3R)-1-(1,3-benzodioxol-5-yl)-4-[[(4S)-6-(2,2-dimethylpropyl)spiro[3,4-dihydropyrano[2,3-b]pyridine-2,1'-cyclobutane]-4-yl]amino]-3-hydroxybutan-2-yl]-2-fluoropropanamide

C30H40FN3O5 — CID 67270250

About (2R)-N-[(2S,3R)-1-(1,3-benzodioxol-5-yl)-4-[[(4S)-6-(2,2-dimethylpropyl)spiro[3,4-dihydropyrano[2,3-b]pyridine-2,1'-cyclobutane]-4-yl]amino]-3-hydroxybutan-2-yl]-2-fluoropropanamide

(2R)-N-[(2S,3R)-1-(1,3-benzodioxol-5-yl)-4-[[(4S)-6-(2,2-dimethylpropyl)spiro[3,4-dihydropyrano[2,3-b]pyridine-2,1'-cyclobutane]-4-yl]amino]-3-hydroxybutan-2-yl]-2-fluoropropanamide (PubChem CID 67270250) has the molecular formula C30H40FN3O5 and a molecular weight of 541.66 g/mol. Its IUPAC name is (2R)-N-[(2S,3R)-1-(1,3-benzodioxol-5-yl)-4-[[(4S)-6-(2,2-dimethylpropyl)spiro[3,4-dihydropyrano[2,3-b]pyridine-2,1'-cyclobutane]-4-yl]amino]-3-hydroxybutan-2-yl]-2-fluoropropanamide.

Molecular Properties

• Compound Name: (2R)-N-[(2S,3R)-1-(1,3-benzodioxol-5-yl)-4-[[(4S)-6-(2,2-dimethylpropyl)spiro[3,4-dihydropyrano[2,3-b]pyridine-2,1'-cyclobutane]-4-yl]amino]-3-hydroxybutan-2-yl]-2-fluoropropanamide
• PubChem CID: 67270250
• Molecular Formula: C30H40FN3O5
• Molecular Weight: 541.66 g/mol
• Exact Mass: 541.30
• IUPAC Name: (2R)-N-[(2S,3R)-1-(1,3-benzodioxol-5-yl)-4-[[(4S)-6-(2,2-dimethylpropyl)spiro[3,4-dihydropyrano[2,3-b]pyridine-2,1'-cyclobutane]-4-yl]amino]-3-hydroxybutan-2-yl]-2-fluoropropanamide
• SMILES: C[C@@H](F)C(=O)N[C@@H](Cc1ccc2c(c1)OCO2)[C@H](O)CN[C@H]1CC2(CCC2)Oc2ncc(CC(C)(C)C)cc21
• InChI: InChI=1S/C30H40FN3O5/c1-18(31)27(36)34-22(11-19-6-7-25-26(12-19)38-17-37-25)24(35)16-32-23-14-30(8-5-9-30)39-28-21(23)10-20(15-33-28)13-29(2,3)4/h6-7,10,12,15,18,22-24,32,35H,5,8-9,11,13-14,16-17H2,1-4H3,(H,34,36)/t18-,22+,23+,24-/m1/s1
• InChIKey: KCMGCUJYXNVZQQ-IBURTVSXSA-N
• XLogP: 4.18
• TPSA: 101.94 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	541.66
LogP ≤ 5	4.18
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (2R)-N-[(2S,3R)-1-(1,3-benzodioxol-5-yl)-4-[[(4S)-6-(2,2-dimethylpropyl)spiro[3,4-dihydropyrano[2,3-b]pyridine-2,1'-cyclobutane]-4-yl]amino]-3-hydroxybutan-2-yl]-2-fluoropropanamide?

The IUPAC name of (2R)-N-[(2S,3R)-1-(1,3-benzodioxol-5-yl)-4-[[(4S)-6-(2,2-dimethylpropyl)spiro[3,4-dihydropyrano[2,3-b]pyridine-2,1'-cyclobutane]-4-yl]amino]-3-hydroxybutan-2-yl]-2-fluoropropanamide (CID 67270250) is (2R)-N-[(2S,3R)-1-(1,3-benzodioxol-5-yl)-4-[[(4S)-6-(2,2-dimethylpropyl)spiro[3,4-dihydropyrano[2,3-b]pyridine-2,1'-cyclobutane]-4-yl]amino]-3-hydroxybutan-2-yl]-2-fluoropropanamide.

What is the SMILES notation for (2R)-N-[(2S,3R)-1-(1,3-benzodioxol-5-yl)-4-[[(4S)-6-(2,2-dimethylpropyl)spiro[3,4-dihydropyrano[2,3-b]pyridine-2,1'-cyclobutane]-4-yl]amino]-3-hydroxybutan-2-yl]-2-fluoropropanamide?

The canonical SMILES for (2R)-N-[(2S,3R)-1-(1,3-benzodioxol-5-yl)-4-[[(4S)-6-(2,2-dimethylpropyl)spiro[3,4-dihydropyrano[2,3-b]pyridine-2,1'-cyclobutane]-4-yl]amino]-3-hydroxybutan-2-yl]-2-fluoropropanamide is C[C@@H](F)C(=O)N[C@@H](Cc1ccc2c(c1)OCO2)[C@H](O)CN[C@H]1CC2(CCC2)Oc2ncc(CC(C)(C)C)cc21.

What is the InChIKey of (2R)-N-[(2S,3R)-1-(1,3-benzodioxol-5-yl)-4-[[(4S)-6-(2,2-dimethylpropyl)spiro[3,4-dihydropyrano[2,3-b]pyridine-2,1'-cyclobutane]-4-yl]amino]-3-hydroxybutan-2-yl]-2-fluoropropanamide?

The InChIKey is KCMGCUJYXNVZQQ-IBURTVSXSA-N. The full InChI is InChI=1S/C30H40FN3O5/c1-18(31)27(36)34-22(11-19-6-7-25-26(12-19)38-17-37-25)24(35)16-32-23-14-30(8-5-9-30)39-28-21(23)10-20(15-33-28)13-29(2,3)4/h6-7,10,12,15,18,22-24,32,35H,5,8-9,11,13-14,16-17H2,1-4H3,(H,34,36)/t18-,22+,23+,24-/m1/s1.

What are the key properties of (2R)-N-[(2S,3R)-1-(1,3-benzodioxol-5-yl)-4-[[(4S)-6-(2,2-dimethylpropyl)spiro[3,4-dihydropyrano[2,3-b]pyridine-2,1'-cyclobutane]-4-yl]amino]-3-hydroxybutan-2-yl]-2-fluoropropanamide?

(2R)-N-[(2S,3R)-1-(1,3-benzodioxol-5-yl)-4-[[(4S)-6-(2,2-dimethylpropyl)spiro[3,4-dihydropyrano[2,3-b]pyridine-2,1'-cyclobutane]-4-yl]amino]-3-hydroxybutan-2-yl]-2-fluoropropanamide has a molecular weight of 541.66 g/mol, XLogP of 4.18, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-N-[(2S,3R)-1-(1,3-benzodioxol-5-yl)-4-[[(4S)-6-(2,2-dimethylpropyl)spiro[3,4-dihydropyrano[2,3-b]pyridine-2,1'-cyclobutane]-4-yl]amino]-3-hydroxybutan-2-yl]-2-fluoropropanamide is sourced from PubChem (CID 67270250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).