N-[(2S,3R)-1-(3,4-difluorophenyl)-4-[[(4S)-6-(2,2-dimethylpropyl)-3'-methylspiro[3,4-dihydropyrano[2,3-b]pyridine-2,1'-cyclobutane]-4-yl]amino]-3-hydroxybutan-2-yl]acetamide

C29H39F2N3O3 — CID 70690011

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

N-[(2S,3R)-1-(3,4-difluorophenyl)-4-[[(4S)-6-(2,2-dimethylpropyl)-3'-methylspiro[3,4-dihydropyrano[2,3-b]pyridine-2,1'-cyclobutane]-4-yl]amino]-3-hydroxybutan-2-yl]acetamide (PubChem CID 70690011) has the molecular formula C29H39F2N3O3 and a molecular weight of 515.65 g/mol. Its IUPAC name is N-[(2S,3R)-1-(3,4-difluorophenyl)-4-[[(4S)-6-(2,2-dimethylpropyl)-3'-methylspiro[3,4-dihydropyrano[2,3-b]pyridine-2,1'-cyclobutane]-4-yl]amino]-3-hydroxybutan-2-yl]acetamide.

Molecular Properties

• Compound Name: N-[(2S,3R)-1-(3,4-difluorophenyl)-4-[[(4S)-6-(2,2-dimethylpropyl)-3'-methylspiro[3,4-dihydropyrano[2,3-b]pyridine-2,1'-cyclobutane]-4-yl]amino]-3-hydroxybutan-2-yl]acetamide
• PubChem CID: 70690011
• Molecular Formula: C29H39F2N3O3
• Molecular Weight: 515.65 g/mol
• Exact Mass: 515.30
• IUPAC Name: N-[(2S,3R)-1-(3,4-difluorophenyl)-4-[[(4S)-6-(2,2-dimethylpropyl)-3'-methylspiro[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(F)c1)[C@H](O)CN[C@H]1CC2(CC(C)C2)Oc2ncc(CC(C)(C)C)cc21
• InChI: InChI=1S/C29H39F2N3O3/c1-17-11-29(12-17)14-25(21-8-20(13-28(3,4)5)15-33-27(21)37-29)32-16-26(36)24(34-18(2)35)10-19-6-7-22(30)23(31)9-19/h6-9,15,17,24-26,32,36H,10-14,16H2,1-5H3,(H,34,35)/t17?,24-,25-,26+,29?/m0/s1
• InChIKey: VGPAVXVDUMLUPB-ZXNQMEOVSA-N
• XLogP: 4.64
• TPSA: 83.48 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	515.65
LogP ≤ 5	4.64
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of N-[(2S,3R)-1-(3,4-difluorophenyl)-4-[[(4S)-6-(2,2-dimethylpropyl)-3'-methylspiro[3,4-dihydropyrano[2,3-b]pyridine-2,1'-cyclobutane]-4-yl]amino]-3-hydroxybutan-2-yl]acetamide (CID 70690011) is N-[(2S,3R)-1-(3,4-difluorophenyl)-4-[[(4S)-6-(2,2-dimethylpropyl)-3'-methylspiro[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,3R)-1-(3,4-difluorophenyl)-4-[[(4S)-6-(2,2-dimethylpropyl)-3'-methylspiro[3,4-dihydropyrano[2,3-b]pyridine-2,1'-cyclobutane]-4-yl]amino]-3-hydroxybutan-2-yl]acetamide?

The canonical SMILES for N-[(2S,3R)-1-(3,4-difluorophenyl)-4-[[(4S)-6-(2,2-dimethylpropyl)-3'-methylspiro[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(F)c1)[C@H](O)CN[C@H]1CC2(CC(C)C2)Oc2ncc(CC(C)(C)C)cc21.

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

The InChIKey is VGPAVXVDUMLUPB-ZXNQMEOVSA-N. The full InChI is InChI=1S/C29H39F2N3O3/c1-17-11-29(12-17)14-25(21-8-20(13-28(3,4)5)15-33-27(21)37-29)32-16-26(36)24(34-18(2)35)10-19-6-7-22(30)23(31)9-19/h6-9,15,17,24-26,32,36H,10-14,16H2,1-5H3,(H,34,35)/t17?,24-,25-,26+,29?/m0/s1.

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

N-[(2S,3R)-1-(3,4-difluorophenyl)-4-[[(4S)-6-(2,2-dimethylpropyl)-3'-methylspiro[3,4-dihydropyrano[2,3-b]pyridine-2,1'-cyclobutane]-4-yl]amino]-3-hydroxybutan-2-yl]acetamide has a molecular weight of 515.65 g/mol, XLogP of 4.64, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S,3R)-1-(3,4-difluorophenyl)-4-[[(4S)-6-(2,2-dimethylpropyl)-3'-methylspiro[3,4-dihydropyrano[2,3-b]pyridine-2,1'-cyclobutane]-4-yl]amino]-3-hydroxybutan-2-yl]acetamide is sourced from PubChem (CID 70690011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).