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

C33H41FN4O3 — CID 16750499

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

N-[(2S,3R)-4-[[(4S)-6-(2,2-dimethylpropyl)spiro[3,4-dihydropyrano[2,3-b]pyridine-2,1'-cyclobutane]-4-yl]amino]-1-(4-fluorophenyl)-3-hydroxybutan-2-yl]-3-methylpyridine-2-carboxamide (PubChem CID 16750499) has the molecular formula C33H41FN4O3 and a molecular weight of 560.71 g/mol. Its IUPAC name is N-[(2S,3R)-4-[[(4S)-6-(2,2-dimethylpropyl)spiro[3,4-dihydropyrano[2,3-b]pyridine-2,1'-cyclobutane]-4-yl]amino]-1-(4-fluorophenyl)-3-hydroxybutan-2-yl]-3-methylpyridine-2-carboxamide.

Molecular Properties

• Compound Name: N-[(2S,3R)-4-[[(4S)-6-(2,2-dimethylpropyl)spiro[3,4-dihydropyrano[2,3-b]pyridine-2,1'-cyclobutane]-4-yl]amino]-1-(4-fluorophenyl)-3-hydroxybutan-2-yl]-3-methylpyridine-2-carboxamide
• PubChem CID: 16750499
• Molecular Formula: C33H41FN4O3
• Molecular Weight: 560.71 g/mol
• Exact Mass: 560.32
• IUPAC Name: N-[(2S,3R)-4-[[(4S)-6-(2,2-dimethylpropyl)spiro[3,4-dihydropyrano[2,3-b]pyridine-2,1'-cyclobutane]-4-yl]amino]-1-(4-fluorophenyl)-3-hydroxybutan-2-yl]-3-methylpyridine-2-carboxamide
• SMILES: Cc1cccnc1C(=O)N[C@@H](Cc1ccc(F)cc1)[C@H](O)CN[C@H]1CC2(CCC2)Oc2ncc(CC(C)(C)C)cc21
• InChI: InChI=1S/C33H41FN4O3/c1-21-7-5-14-35-29(21)30(40)38-26(16-22-8-10-24(34)11-9-22)28(39)20-36-27-18-33(12-6-13-33)41-31-25(27)15-23(19-37-31)17-32(2,3)4/h5,7-11,14-15,19,26-28,36,39H,6,12-13,16-18,20H2,1-4H3,(H,38,40)/t26-,27-,28+/m0/s1
• InChIKey: CBVLPOUYMBJEHS-HZFUHODCSA-N
• XLogP: 5.25
• TPSA: 96.37 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	560.71
LogP ≤ 5	5.25
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of N-[(2S,3R)-4-[[(4S)-6-(2,2-dimethylpropyl)spiro[3,4-dihydropyrano[2,3-b]pyridine-2,1'-cyclobutane]-4-yl]amino]-1-(4-fluorophenyl)-3-hydroxybutan-2-yl]-3-methylpyridine-2-carboxamide (CID 16750499) is N-[(2S,3R)-4-[[(4S)-6-(2,2-dimethylpropyl)spiro[3,4-dihydropyrano[2,3-b]pyridine-2,1'-cyclobutane]-4-yl]amino]-1-(4-fluorophenyl)-3-hydroxybutan-2-yl]-3-methylpyridine-2-carboxamide.

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

The canonical SMILES for N-[(2S,3R)-4-[[(4S)-6-(2,2-dimethylpropyl)spiro[3,4-dihydropyrano[2,3-b]pyridine-2,1'-cyclobutane]-4-yl]amino]-1-(4-fluorophenyl)-3-hydroxybutan-2-yl]-3-methylpyridine-2-carboxamide is Cc1cccnc1C(=O)N[C@@H](Cc1ccc(F)cc1)[C@H](O)CN[C@H]1CC2(CCC2)Oc2ncc(CC(C)(C)C)cc21.

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

The InChIKey is CBVLPOUYMBJEHS-HZFUHODCSA-N. The full InChI is InChI=1S/C33H41FN4O3/c1-21-7-5-14-35-29(21)30(40)38-26(16-22-8-10-24(34)11-9-22)28(39)20-36-27-18-33(12-6-13-33)41-31-25(27)15-23(19-37-31)17-32(2,3)4/h5,7-11,14-15,19,26-28,36,39H,6,12-13,16-18,20H2,1-4H3,(H,38,40)/t26-,27-,28+/m0/s1.

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

N-[(2S,3R)-4-[[(4S)-6-(2,2-dimethylpropyl)spiro[3,4-dihydropyrano[2,3-b]pyridine-2,1'-cyclobutane]-4-yl]amino]-1-(4-fluorophenyl)-3-hydroxybutan-2-yl]-3-methylpyridine-2-carboxamide has a molecular weight of 560.71 g/mol, XLogP of 5.25, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S,3R)-4-[[(4S)-6-(2,2-dimethylpropyl)spiro[3,4-dihydropyrano[2,3-b]pyridine-2,1'-cyclobutane]-4-yl]amino]-1-(4-fluorophenyl)-3-hydroxybutan-2-yl]-3-methylpyridine-2-carboxamide is sourced from PubChem (CID 16750499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).