N-[(2S,3S)-1-[3-(dimethylamino)-4-fluorophenyl]-4-[[(4S)-6-(2,2-dimethylpropyl)spiro[3,4-dihydropyrano[2,3-b]pyridine-2,1'-cyclobutane]-4-yl]amino]-3-hydroxybutan-2-yl]acetamide

C30H43FN4O3 — CID 68697385

About N-[(2S,3S)-1-[3-(dimethylamino)-4-fluorophenyl]-4-[[(4S)-6-(2,2-dimethylpropyl)spiro[3,4-dihydropyrano[2,3-b]pyridine-2,1'-cyclobutane]-4-yl]amino]-3-hydroxybutan-2-yl]acetamide

N-[(2S,3S)-1-[3-(dimethylamino)-4-fluorophenyl]-4-[[(4S)-6-(2,2-dimethylpropyl)spiro[3,4-dihydropyrano[2,3-b]pyridine-2,1'-cyclobutane]-4-yl]amino]-3-hydroxybutan-2-yl]acetamide (PubChem CID 68697385) has the molecular formula C30H43FN4O3 and a molecular weight of 526.70 g/mol. Its IUPAC name is N-[(2S,3S)-1-[3-(dimethylamino)-4-fluorophenyl]-4-[[(4S)-6-(2,2-dimethylpropyl)spiro[3,4-dihydropyrano[2,3-b]pyridine-2,1'-cyclobutane]-4-yl]amino]-3-hydroxybutan-2-yl]acetamide.

Molecular Properties

• Compound Name: N-[(2S,3S)-1-[3-(dimethylamino)-4-fluorophenyl]-4-[[(4S)-6-(2,2-dimethylpropyl)spiro[3,4-dihydropyrano[2,3-b]pyridine-2,1'-cyclobutane]-4-yl]amino]-3-hydroxybutan-2-yl]acetamide
• PubChem CID: 68697385
• Molecular Formula: C30H43FN4O3
• Molecular Weight: 526.70 g/mol
• Exact Mass: 526.33
• IUPAC Name: N-[(2S,3S)-1-[3-(dimethylamino)-4-fluorophenyl]-4-[[(4S)-6-(2,2-dimethylpropyl)spiro[3,4-dihydropyrano[2,3-b]pyridine-2,1'-cyclobutane]-4-yl]amino]-3-hydroxybutan-2-yl]acetamide
• SMILES: CC(=O)N[C@@H](Cc1ccc(F)c(N(C)C)c1)[C@@H](O)CN[C@H]1CC2(CCC2)Oc2ncc(CC(C)(C)C)cc21
• InChI: InChI=1S/C30H43FN4O3/c1-19(36)34-24(13-20-8-9-23(31)26(14-20)35(5)6)27(37)18-32-25-16-30(10-7-11-30)38-28-22(25)12-21(17-33-28)15-29(2,3)4/h8-9,12,14,17,24-25,27,32,37H,7,10-11,13,15-16,18H2,1-6H3,(H,34,36)/t24-,25-,27-/m0/s1
• InChIKey: RRQOAUCRNLYVTR-KLJDGLGGSA-N
• XLogP: 4.32
• TPSA: 86.72 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	526.70
LogP ≤ 5	4.32
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of N-[(2S,3S)-1-[3-(dimethylamino)-4-fluorophenyl]-4-[[(4S)-6-(2,2-dimethylpropyl)spiro[3,4-dihydropyrano[2,3-b]pyridine-2,1'-cyclobutane]-4-yl]amino]-3-hydroxybutan-2-yl]acetamide (CID 68697385) is N-[(2S,3S)-1-[3-(dimethylamino)-4-fluorophenyl]-4-[[(4S)-6-(2,2-dimethylpropyl)spiro[3,4-dihydropyrano[2,3-b]pyridine-2,1'-cyclobutane]-4-yl]amino]-3-hydroxybutan-2-yl]acetamide.

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

The canonical SMILES for N-[(2S,3S)-1-[3-(dimethylamino)-4-fluorophenyl]-4-[[(4S)-6-(2,2-dimethylpropyl)spiro[3,4-dihydropyrano[2,3-b]pyridine-2,1'-cyclobutane]-4-yl]amino]-3-hydroxybutan-2-yl]acetamide is CC(=O)N[C@@H](Cc1ccc(F)c(N(C)C)c1)[C@@H](O)CN[C@H]1CC2(CCC2)Oc2ncc(CC(C)(C)C)cc21.

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

The InChIKey is RRQOAUCRNLYVTR-KLJDGLGGSA-N. The full InChI is InChI=1S/C30H43FN4O3/c1-19(36)34-24(13-20-8-9-23(31)26(14-20)35(5)6)27(37)18-32-25-16-30(10-7-11-30)38-28-22(25)12-21(17-33-28)15-29(2,3)4/h8-9,12,14,17,24-25,27,32,37H,7,10-11,13,15-16,18H2,1-6H3,(H,34,36)/t24-,25-,27-/m0/s1.

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

N-[(2S,3S)-1-[3-(dimethylamino)-4-fluorophenyl]-4-[[(4S)-6-(2,2-dimethylpropyl)spiro[3,4-dihydropyrano[2,3-b]pyridine-2,1'-cyclobutane]-4-yl]amino]-3-hydroxybutan-2-yl]acetamide has a molecular weight of 526.70 g/mol, XLogP of 4.32, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S,3S)-1-[3-(dimethylamino)-4-fluorophenyl]-4-[[(4S)-6-(2,2-dimethylpropyl)spiro[3,4-dihydropyrano[2,3-b]pyridine-2,1'-cyclobutane]-4-yl]amino]-3-hydroxybutan-2-yl]acetamide is sourced from PubChem (CID 68697385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).