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

C51H43F2N9O6 — CID 129088495

IUPAC[4-[[(2S)-4,4-difluoro-1-[(2R)-2-(quinoline-4-carbonylamino)propanoyl]pyrrolidine-2-carbonyl]amino]phenyl]methyl N-[1-[4-(3-oxo-9-phenyl-2H-[1,2,4]triazolo[3,4-f][1,6]naphthyridin-8-yl)phenyl]cyclobutyl]carbamate
SMILESC[C@@H](NC(=O)c1ccnc2ccccc12)C(=O)N1CC(F)(F)C[C@H]1C(=O)Nc1ccc(COC(=O)NC2(c3ccc(-c4nc5ccn6c(=O)[nH]nc6c5cc4-c4ccccc4)cc3)CCC2)cc1
InChIInChI=1S/C51H43F2N9O6/c1-30(55-45(63)37-20-24-54-40-11-6-5-10-36(37)40)47(65)62-29-51(52,53)27-42(62)46(64)56-35-18-12-31(13-19-35)28-68-49(67)58-50(22-7-23-50)34-16-14-33(15-17-34)43-38(32-8-3-2-4-9-32)26-39-41(57-43)21-25-61-44(39)59-60-48(61)66/h2-6,8-21,24-26,30,42H,7,22-23,27-29H2,1H3,(H,55,63)(H,56,64)(H,58,67)(H,60,66)/t30-,42+/m1/s1
InChIKeyYNRLMBAGYPUCGD-ZRTRCZOASA-N
MW915.96 g/mol
LogP7.75
Rot. Bonds11

About [4-[[(2S)-4,4-difluoro-1-[(2R)-2-(quinoline-4-carbonylamino)propanoyl]pyrrolidine-2-carbonyl]amino]phenyl]methyl N-[1-[4-(3-oxo-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-oxo-9-phenyl-2H-[1,2,4]triazolo[3,4-f][1,6]naphthyridin-8-yl)phenyl]cyclobutyl]carbamate (PubChem CID 129088495) has the molecular formula C51H43F2N9O6 and a molecular weight of 915.96 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-oxo-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-oxo-9-phenyl-2H-[1,2,4]triazolo[3,4-f][1,6]naphthyridin-8-yl)phenyl]cyclobutyl]carbamate
PubChem CID129088495
Molecular FormulaC51H43F2N9O6
Molecular Weight915.96 g/mol
Exact Mass915.33
IUPAC Name[4-[[(2S)-4,4-difluoro-1-[(2R)-2-(quinoline-4-carbonylamino)propanoyl]pyrrolidine-2-carbonyl]amino]phenyl]methyl N-[1-[4-(3-oxo-9-phenyl-2H-[1,2,4]triazolo[3,4-f][1,6]naphthyridin-8-yl)phenyl]cyclobutyl]carbamate
SMILESC[C@@H](NC(=O)c1ccnc2ccccc12)C(=O)N1CC(F)(F)C[C@H]1C(=O)Nc1ccc(COC(=O)NC2(c3ccc(-c4nc5ccn6c(=O)[nH]nc6c5cc4-c4ccccc4)cc3)CCC2)cc1
InChIInChI=1S/C51H43F2N9O6/c1-30(55-45(63)37-20-24-54-40-11-6-5-10-36(37)40)47(65)62-29-51(52,53)27-42(62)46(64)56-35-18-12-31(13-19-35)28-68-49(67)58-50(22-7-23-50)34-16-14-33(15-17-34)43-38(32-8-3-2-4-9-32)26-39-41(57-43)21-25-61-44(39)59-60-48(61)66/h2-6,8-21,24-26,30,42H,7,22-23,27-29H2,1H3,(H,55,63)(H,56,64)(H,58,67)(H,60,66)/t30-,42+/m1/s1
InChIKeyYNRLMBAGYPUCGD-ZRTRCZOASA-N
XLogP7.75
TPSA192.78 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms68
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500915.96
LogP ≤ 57.75
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

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

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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-oxo-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-oxo-9-phenyl-2H-[1,2,4]triazolo[3,4-f][1,6]naphthyridin-8-yl)phenyl]cyclobutyl]carbamate (CID 129088495) is [4-[[(2S)-4,4-difluoro-1-[(2R)-2-(quinoline-4-carbonylamino)propanoyl]pyrrolidine-2-carbonyl]amino]phenyl]methyl N-[1-[4-(3-oxo-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-oxo-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-oxo-9-phenyl-2H-[1,2,4]triazolo[3,4-f][1,6]naphthyridin-8-yl)phenyl]cyclobutyl]carbamate is C[C@@H](NC(=O)c1ccnc2ccccc12)C(=O)N1CC(F)(F)C[C@H]1C(=O)Nc1ccc(COC(=O)NC2(c3ccc(-c4nc5ccn6c(=O)[nH]nc6c5cc4-c4ccccc4)cc3)CCC2)cc1.
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-oxo-9-phenyl-2H-[1,2,4]triazolo[3,4-f][1,6]naphthyridin-8-yl)phenyl]cyclobutyl]carbamate?
The InChIKey is YNRLMBAGYPUCGD-ZRTRCZOASA-N. The full InChI is InChI=1S/C51H43F2N9O6/c1-30(55-45(63)37-20-24-54-40-11-6-5-10-36(37)40)47(65)62-29-51(52,53)27-42(62)46(64)56-35-18-12-31(13-19-35)28-68-49(67)58-50(22-7-23-50)34-16-14-33(15-17-34)43-38(32-8-3-2-4-9-32)26-39-41(57-43)21-25-61-44(39)59-60-48(61)66/h2-6,8-21,24-26,30,42H,7,22-23,27-29H2,1H3,(H,55,63)(H,56,64)(H,58,67)(H,60,66)/t30-,42+/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-oxo-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-oxo-9-phenyl-2H-[1,2,4]triazolo[3,4-f][1,6]naphthyridin-8-yl)phenyl]cyclobutyl]carbamate has a molecular weight of 915.96 g/mol, XLogP of 7.75, 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-oxo-9-phenyl-2H-[1,2,4]triazolo[3,4-f][1,6]naphthyridin-8-yl)phenyl]cyclobutyl]carbamate is sourced from PubChem (CID 129088495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).