[4-[[(2S)-4,4-difluoro-1-[(2R)-2-(quinoline-4-carbonylamino)propanoyl]pyrrolidine-2-carbonyl]amino]phenyl]methyl N-[1-[4-(3-methylidene-9-phenyl-2H-[1,2,4]triazolo[3,4-f][1,6]naphthyridin-8-yl)phenyl]cyclobutyl]carbamate

C52H45F2N9O5 — CID 129088505

About [4-[[(2S)-4,4-difluoro-1-[(2R)-2-(quinoline-4-carbonylamino)propanoyl]pyrrolidine-2-carbonyl]amino]phenyl]methyl N-[1-[4-(3-methylidene-9-phenyl-2H-[1,2,4]triazolo[3,4-f][1,6]naphthyridin-8-yl)phenyl]cyclobutyl]carbamate

[4-[[(2S)-4,4-difluoro-1-[(2R)-2-(quinoline-4-carbonylamino)propanoyl]pyrrolidine-2-carbonyl]amino]phenyl]methyl N-[1-[4-(3-methylidene-9-phenyl-2H-[1,2,4]triazolo[3,4-f][1,6]naphthyridin-8-yl)phenyl]cyclobutyl]carbamate (PubChem CID 129088505) has the molecular formula C52H45F2N9O5 and a molecular weight of 913.99 g/mol. Its IUPAC name is [4-[[(2S)-4,4-difluoro-1-[(2R)-2-(quinoline-4-carbonylamino)propanoyl]pyrrolidine-2-carbonyl]amino]phenyl]methyl N-[1-[4-(3-methylidene-9-phenyl-2H-[1,2,4]triazolo[3,4-f][1,6]naphthyridin-8-yl)phenyl]cyclobutyl]carbamate.

Molecular Properties

• Compound Name: [4-[[(2S)-4,4-difluoro-1-[(2R)-2-(quinoline-4-carbonylamino)propanoyl]pyrrolidine-2-carbonyl]amino]phenyl]methyl N-[1-[4-(3-methylidene-9-phenyl-2H-[1,2,4]triazolo[3,4-f][1,6]naphthyridin-8-yl)phenyl]cyclobutyl]carbamate
• PubChem CID: 129088505
• Molecular Formula: C52H45F2N9O5
• Molecular Weight: 913.99 g/mol
• Exact Mass: 913.35
• IUPAC Name: [4-[[(2S)-4,4-difluoro-1-[(2R)-2-(quinoline-4-carbonylamino)propanoyl]pyrrolidine-2-carbonyl]amino]phenyl]methyl N-[1-[4-(3-methylidene-9-phenyl-2H-[1,2,4]triazolo[3,4-f][1,6]naphthyridin-8-yl)phenyl]cyclobutyl]carbamate
• SMILES: C=C1NN=C2c3cc(-c4ccccc4)c(-c4ccc(C5(NC(=O)OCc6ccc(NC(=O)[C@@H]7CC(F)(F)CN7C(=O)[C@@H](C)NC(=O)c7ccnc8ccccc78)cc6)CCC5)cc4)nc3C=CN12
• InChI: InChI=1S/C52H45F2N9O5/c1-31(56-47(64)39-21-25-55-42-12-7-6-11-38(39)42)49(66)63-30-52(53,54)28-44(63)48(65)57-37-19-13-33(14-20-37)29-68-50(67)59-51(23-8-24-51)36-17-15-35(16-18-36)45-40(34-9-4-3-5-10-34)27-41-43(58-45)22-26-62-32(2)60-61-46(41)62/h3-7,9-22,25-27,31,44,60H,2,8,23-24,28-30H2,1H3,(H,56,64)(H,57,65)(H,59,67)/t31-,44+/m1/s1
• InChIKey: ORWRAXLVXFVWDT-ZQNUVBILSA-N
• XLogP: 8.28
• TPSA: 170.25 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	913.99
LogP ≤ 5	8.28
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of [4-[[(2S)-4,4-difluoro-1-[(2R)-2-(quinoline-4-carbonylamino)propanoyl]pyrrolidine-2-carbonyl]amino]phenyl]methyl N-[1-[4-(3-methylidene-9-phenyl-2H-[1,2,4]triazolo[3,4-f][1,6]naphthyridin-8-yl)phenyl]cyclobutyl]carbamate?

The IUPAC name of [4-[[(2S)-4,4-difluoro-1-[(2R)-2-(quinoline-4-carbonylamino)propanoyl]pyrrolidine-2-carbonyl]amino]phenyl]methyl N-[1-[4-(3-methylidene-9-phenyl-2H-[1,2,4]triazolo[3,4-f][1,6]naphthyridin-8-yl)phenyl]cyclobutyl]carbamate (CID 129088505) is [4-[[(2S)-4,4-difluoro-1-[(2R)-2-(quinoline-4-carbonylamino)propanoyl]pyrrolidine-2-carbonyl]amino]phenyl]methyl N-[1-[4-(3-methylidene-9-phenyl-2H-[1,2,4]triazolo[3,4-f][1,6]naphthyridin-8-yl)phenyl]cyclobutyl]carbamate.

What is the SMILES notation for [4-[[(2S)-4,4-difluoro-1-[(2R)-2-(quinoline-4-carbonylamino)propanoyl]pyrrolidine-2-carbonyl]amino]phenyl]methyl N-[1-[4-(3-methylidene-9-phenyl-2H-[1,2,4]triazolo[3,4-f][1,6]naphthyridin-8-yl)phenyl]cyclobutyl]carbamate?

The canonical SMILES for [4-[[(2S)-4,4-difluoro-1-[(2R)-2-(quinoline-4-carbonylamino)propanoyl]pyrrolidine-2-carbonyl]amino]phenyl]methyl N-[1-[4-(3-methylidene-9-phenyl-2H-[1,2,4]triazolo[3,4-f][1,6]naphthyridin-8-yl)phenyl]cyclobutyl]carbamate is C=C1NN=C2c3cc(-c4ccccc4)c(-c4ccc(C5(NC(=O)OCc6ccc(NC(=O)[C@@H]7CC(F)(F)CN7C(=O)[C@@H](C)NC(=O)c7ccnc8ccccc78)cc6)CCC5)cc4)nc3C=CN12.

What is the InChIKey of [4-[[(2S)-4,4-difluoro-1-[(2R)-2-(quinoline-4-carbonylamino)propanoyl]pyrrolidine-2-carbonyl]amino]phenyl]methyl N-[1-[4-(3-methylidene-9-phenyl-2H-[1,2,4]triazolo[3,4-f][1,6]naphthyridin-8-yl)phenyl]cyclobutyl]carbamate?

The InChIKey is ORWRAXLVXFVWDT-ZQNUVBILSA-N. The full InChI is InChI=1S/C52H45F2N9O5/c1-31(56-47(64)39-21-25-55-42-12-7-6-11-38(39)42)49(66)63-30-52(53,54)28-44(63)48(65)57-37-19-13-33(14-20-37)29-68-50(67)59-51(23-8-24-51)36-17-15-35(16-18-36)45-40(34-9-4-3-5-10-34)27-41-43(58-45)22-26-62-32(2)60-61-46(41)62/h3-7,9-22,25-27,31,44,60H,2,8,23-24,28-30H2,1H3,(H,56,64)(H,57,65)(H,59,67)/t31-,44+/m1/s1.

What are the key properties of [4-[[(2S)-4,4-difluoro-1-[(2R)-2-(quinoline-4-carbonylamino)propanoyl]pyrrolidine-2-carbonyl]amino]phenyl]methyl N-[1-[4-(3-methylidene-9-phenyl-2H-[1,2,4]triazolo[3,4-f][1,6]naphthyridin-8-yl)phenyl]cyclobutyl]carbamate?

[4-[[(2S)-4,4-difluoro-1-[(2R)-2-(quinoline-4-carbonylamino)propanoyl]pyrrolidine-2-carbonyl]amino]phenyl]methyl N-[1-[4-(3-methylidene-9-phenyl-2H-[1,2,4]triazolo[3,4-f][1,6]naphthyridin-8-yl)phenyl]cyclobutyl]carbamate has a molecular weight of 913.99 g/mol, XLogP of 8.28, 11 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[[(2S)-4,4-difluoro-1-[(2R)-2-(quinoline-4-carbonylamino)propanoyl]pyrrolidine-2-carbonyl]amino]phenyl]methyl N-[1-[4-(3-methylidene-9-phenyl-2H-[1,2,4]triazolo[3,4-f][1,6]naphthyridin-8-yl)phenyl]cyclobutyl]carbamate is sourced from PubChem (CID 129088505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).