N-[(2S,3S)-4-[[(4S)-1-(cyanomethyl)-6-(2-methylpropyl)-3,4-dihydro-2H-quinolin-4-yl]amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]acetamide

C27H34F2N4O2 — CID 87535647

About N-[(2S,3S)-4-[[(4S)-1-(cyanomethyl)-6-(2-methylpropyl)-3,4-dihydro-2H-quinolin-4-yl]amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]acetamide

N-[(2S,3S)-4-[[(4S)-1-(cyanomethyl)-6-(2-methylpropyl)-3,4-dihydro-2H-quinolin-4-yl]amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]acetamide (PubChem CID 87535647) has the molecular formula C27H34F2N4O2 and a molecular weight of 484.59 g/mol. Its IUPAC name is N-[(2S,3S)-4-[[(4S)-1-(cyanomethyl)-6-(2-methylpropyl)-3,4-dihydro-2H-quinolin-4-yl]amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]acetamide.

Molecular Properties

• Compound Name: N-[(2S,3S)-4-[[(4S)-1-(cyanomethyl)-6-(2-methylpropyl)-3,4-dihydro-2H-quinolin-4-yl]amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]acetamide
• PubChem CID: 87535647
• Molecular Formula: C27H34F2N4O2
• Molecular Weight: 484.59 g/mol
• Exact Mass: 484.26
• IUPAC Name: N-[(2S,3S)-4-[[(4S)-1-(cyanomethyl)-6-(2-methylpropyl)-3,4-dihydro-2H-quinolin-4-yl]amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]acetamide
• SMILES: CC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@@H](O)CN[C@H]1CCN(CC#N)c2ccc(CC(C)C)cc21
• InChI: InChI=1S/C27H34F2N4O2/c1-17(2)10-19-4-5-26-23(13-19)24(6-8-33(26)9-7-30)31-16-27(35)25(32-18(3)34)14-20-11-21(28)15-22(29)12-20/h4-5,11-13,15,17,24-25,27,31,35H,6,8-10,14,16H2,1-3H3,(H,32,34)/t24-,25-,27-/m0/s1
• InChIKey: FSCDCTQNPRVPKV-KLJDGLGGSA-N
• XLogP: 3.64
• TPSA: 88.39 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	484.59
LogP ≤ 5	3.64
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'cyanamide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(2S,3S)-4-[[(4S)-1-(cyanomethyl)-6-(2-methylpropyl)-3,4-dihydro-2H-quinolin-4-yl]amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]acetamide?

The IUPAC name of N-[(2S,3S)-4-[[(4S)-1-(cyanomethyl)-6-(2-methylpropyl)-3,4-dihydro-2H-quinolin-4-yl]amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]acetamide (CID 87535647) is N-[(2S,3S)-4-[[(4S)-1-(cyanomethyl)-6-(2-methylpropyl)-3,4-dihydro-2H-quinolin-4-yl]amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]acetamide.

What is the SMILES notation for N-[(2S,3S)-4-[[(4S)-1-(cyanomethyl)-6-(2-methylpropyl)-3,4-dihydro-2H-quinolin-4-yl]amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]acetamide?

The canonical SMILES for N-[(2S,3S)-4-[[(4S)-1-(cyanomethyl)-6-(2-methylpropyl)-3,4-dihydro-2H-quinolin-4-yl]amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]acetamide is CC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@@H](O)CN[C@H]1CCN(CC#N)c2ccc(CC(C)C)cc21.

What is the InChIKey of N-[(2S,3S)-4-[[(4S)-1-(cyanomethyl)-6-(2-methylpropyl)-3,4-dihydro-2H-quinolin-4-yl]amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]acetamide?

The InChIKey is FSCDCTQNPRVPKV-KLJDGLGGSA-N. The full InChI is InChI=1S/C27H34F2N4O2/c1-17(2)10-19-4-5-26-23(13-19)24(6-8-33(26)9-7-30)31-16-27(35)25(32-18(3)34)14-20-11-21(28)15-22(29)12-20/h4-5,11-13,15,17,24-25,27,31,35H,6,8-10,14,16H2,1-3H3,(H,32,34)/t24-,25-,27-/m0/s1.

What are the key properties of N-[(2S,3S)-4-[[(4S)-1-(cyanomethyl)-6-(2-methylpropyl)-3,4-dihydro-2H-quinolin-4-yl]amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]acetamide?

N-[(2S,3S)-4-[[(4S)-1-(cyanomethyl)-6-(2-methylpropyl)-3,4-dihydro-2H-quinolin-4-yl]amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]acetamide has a molecular weight of 484.59 g/mol, XLogP of 3.64, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S,3S)-4-[[(4S)-1-(cyanomethyl)-6-(2-methylpropyl)-3,4-dihydro-2H-quinolin-4-yl]amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]acetamide is sourced from PubChem (CID 87535647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).