N-[(2R)-1-oxo-1-[(2S)-2-[[1-[4-(3-oxo-9-phenyl-2H-[1,2,4]triazolo[3,4-f][1,6]naphthyridin-8-yl)phenyl]cyclobutyl]carbamoyl]pyrrolidin-1-yl]propan-2-yl]pyridine-4-carboxamide

C39H36N8O4 — CID 129101660

IUPACN-[(2R)-1-oxo-1-[(2S)-2-[[1-[4-(3-oxo-9-phenyl-2H-[1,2,4]triazolo[3,4-f][1,6]naphthyridin-8-yl)phenyl]cyclobutyl]carbamoyl]pyrrolidin-1-yl]propan-2-yl]pyridine-4-carboxamide
SMILESC[C@@H](NC(=O)c1ccncc1)C(=O)N1CCC[C@H]1C(=O)NC1(c2ccc(-c3nc4ccn5c(=O)[nH]nc5c4cc3-c3ccccc3)cc2)CCC1
InChIInChI=1S/C39H36N8O4/c1-24(41-35(48)27-14-19-40-20-15-27)37(50)46-21-5-9-32(46)36(49)43-39(17-6-18-39)28-12-10-26(11-13-28)33-29(25-7-3-2-4-8-25)23-30-31(42-33)16-22-47-34(30)44-45-38(47)51/h2-4,7-8,10-16,19-20,22-24,32H,5-6,9,17-18,21H2,1H3,(H,41,48)(H,43,49)(H,45,51)/t24-,32+/m1/s1
InChIKeyNRKHVLUNSMSRID-QNLPTKCRSA-N
MW680.77 g/mol
LogP4.60
Rot. Bonds8

About N-[(2R)-1-oxo-1-[(2S)-2-[[1-[4-(3-oxo-9-phenyl-2H-[1,2,4]triazolo[3,4-f][1,6]naphthyridin-8-yl)phenyl]cyclobutyl]carbamoyl]pyrrolidin-1-yl]propan-2-yl]pyridine-4-carboxamide

N-[(2R)-1-oxo-1-[(2S)-2-[[1-[4-(3-oxo-9-phenyl-2H-[1,2,4]triazolo[3,4-f][1,6]naphthyridin-8-yl)phenyl]cyclobutyl]carbamoyl]pyrrolidin-1-yl]propan-2-yl]pyridine-4-carboxamide (PubChem CID 129101660) has the molecular formula C39H36N8O4 and a molecular weight of 680.77 g/mol. Its IUPAC name is N-[(2R)-1-oxo-1-[(2S)-2-[[1-[4-(3-oxo-9-phenyl-2H-[1,2,4]triazolo[3,4-f][1,6]naphthyridin-8-yl)phenyl]cyclobutyl]carbamoyl]pyrrolidin-1-yl]propan-2-yl]pyridine-4-carboxamide.

Molecular Properties

Compound NameN-[(2R)-1-oxo-1-[(2S)-2-[[1-[4-(3-oxo-9-phenyl-2H-[1,2,4]triazolo[3,4-f][1,6]naphthyridin-8-yl)phenyl]cyclobutyl]carbamoyl]pyrrolidin-1-yl]propan-2-yl]pyridine-4-carboxamide
PubChem CID129101660
Molecular FormulaC39H36N8O4
Molecular Weight680.77 g/mol
Exact Mass680.29
IUPAC NameN-[(2R)-1-oxo-1-[(2S)-2-[[1-[4-(3-oxo-9-phenyl-2H-[1,2,4]triazolo[3,4-f][1,6]naphthyridin-8-yl)phenyl]cyclobutyl]carbamoyl]pyrrolidin-1-yl]propan-2-yl]pyridine-4-carboxamide
SMILESC[C@@H](NC(=O)c1ccncc1)C(=O)N1CCC[C@H]1C(=O)NC1(c2ccc(-c3nc4ccn5c(=O)[nH]nc5c4cc3-c3ccccc3)cc2)CCC1
InChIInChI=1S/C39H36N8O4/c1-24(41-35(48)27-14-19-40-20-15-27)37(50)46-21-5-9-32(46)36(49)43-39(17-6-18-39)28-12-10-26(11-13-28)33-29(25-7-3-2-4-8-25)23-30-31(42-33)16-22-47-34(30)44-45-38(47)51/h2-4,7-8,10-16,19-20,22-24,32H,5-6,9,17-18,21H2,1H3,(H,41,48)(H,43,49)(H,45,51)/t24-,32+/m1/s1
InChIKeyNRKHVLUNSMSRID-QNLPTKCRSA-N
XLogP4.60
TPSA154.45 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms51
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500680.77
LogP ≤ 54.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze N-[(2R)-1-oxo-1-[(2S)-2-[[1-[4-(3-oxo-9-phenyl-2H-[1,2,4]triazolo[3,4-f][1,6]naphthyridin-8-yl)phenyl]cyclobutyl]carbamoyl]pyrrolidin-1-yl]propan-2-yl]pyridine-4-carboxamide with MolForge

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Related Compounds

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[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;N-[(2R)-1-[(2S,4R)-4-hydroxy-2-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[1-[4-(3-methylidene-9-phenyl-2H-[1,2,4]triazolo[3,4-f][1,6]naphthyridin-8-yl)phenyl]cyclobutyl]carbamoyl]pyrrolidin-1-yl]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]pyridine-4-carboxamide;N-[(2R)-1-[(2S)-2-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[1-[4-(3-methylidene-9-phenyl-2H-[1,2,4]triazolo[3,4-f][1,6]naphthyridin-8-yl)phenyl]cyclobutyl]carbamoyl]pyrrolidin-1-yl]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]pyridine-4-carboxamide;N-[(2R)-1-[(2S)-2-[[(2S)-3-(1H-imidazol-5-yl)-1-[(2S)-2-[[(2S)-3-(1H-imidazol-5-yl)-1-[(2S)-2-[[1-[4-(3-methylidene-9-phenyl-2H-[1,2,4]triazolo[3,4-f][1,6]naphthyridin-8-yl)phenyl]cyclobutyl]carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]pyridine-4-carboxamide;(2S)-2-[(1R)-1-[[1-[4-(3-methylidene-9-phenyl-2H-[1,2,4]triazolo[3,4-f][1,6]naphthyridin-8-yl)phenyl]cyclobutyl]carbamoyloxy]ethyl]-4-oxo-4-[(2S)-1-[(2R)-2-(pyridine-4-carbonylamino)propanoyl]pyrrolidin-2-yl]butanoic acid
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Frequently Asked Questions

What is the IUPAC name of N-[(2R)-1-oxo-1-[(2S)-2-[[1-[4-(3-oxo-9-phenyl-2H-[1,2,4]triazolo[3,4-f][1,6]naphthyridin-8-yl)phenyl]cyclobutyl]carbamoyl]pyrrolidin-1-yl]propan-2-yl]pyridine-4-carboxamide?
The IUPAC name of N-[(2R)-1-oxo-1-[(2S)-2-[[1-[4-(3-oxo-9-phenyl-2H-[1,2,4]triazolo[3,4-f][1,6]naphthyridin-8-yl)phenyl]cyclobutyl]carbamoyl]pyrrolidin-1-yl]propan-2-yl]pyridine-4-carboxamide (CID 129101660) is N-[(2R)-1-oxo-1-[(2S)-2-[[1-[4-(3-oxo-9-phenyl-2H-[1,2,4]triazolo[3,4-f][1,6]naphthyridin-8-yl)phenyl]cyclobutyl]carbamoyl]pyrrolidin-1-yl]propan-2-yl]pyridine-4-carboxamide.
What is the SMILES notation for N-[(2R)-1-oxo-1-[(2S)-2-[[1-[4-(3-oxo-9-phenyl-2H-[1,2,4]triazolo[3,4-f][1,6]naphthyridin-8-yl)phenyl]cyclobutyl]carbamoyl]pyrrolidin-1-yl]propan-2-yl]pyridine-4-carboxamide?
The canonical SMILES for N-[(2R)-1-oxo-1-[(2S)-2-[[1-[4-(3-oxo-9-phenyl-2H-[1,2,4]triazolo[3,4-f][1,6]naphthyridin-8-yl)phenyl]cyclobutyl]carbamoyl]pyrrolidin-1-yl]propan-2-yl]pyridine-4-carboxamide is C[C@@H](NC(=O)c1ccncc1)C(=O)N1CCC[C@H]1C(=O)NC1(c2ccc(-c3nc4ccn5c(=O)[nH]nc5c4cc3-c3ccccc3)cc2)CCC1.
What is the InChIKey of N-[(2R)-1-oxo-1-[(2S)-2-[[1-[4-(3-oxo-9-phenyl-2H-[1,2,4]triazolo[3,4-f][1,6]naphthyridin-8-yl)phenyl]cyclobutyl]carbamoyl]pyrrolidin-1-yl]propan-2-yl]pyridine-4-carboxamide?
The InChIKey is NRKHVLUNSMSRID-QNLPTKCRSA-N. The full InChI is InChI=1S/C39H36N8O4/c1-24(41-35(48)27-14-19-40-20-15-27)37(50)46-21-5-9-32(46)36(49)43-39(17-6-18-39)28-12-10-26(11-13-28)33-29(25-7-3-2-4-8-25)23-30-31(42-33)16-22-47-34(30)44-45-38(47)51/h2-4,7-8,10-16,19-20,22-24,32H,5-6,9,17-18,21H2,1H3,(H,41,48)(H,43,49)(H,45,51)/t24-,32+/m1/s1.
What are the key properties of N-[(2R)-1-oxo-1-[(2S)-2-[[1-[4-(3-oxo-9-phenyl-2H-[1,2,4]triazolo[3,4-f][1,6]naphthyridin-8-yl)phenyl]cyclobutyl]carbamoyl]pyrrolidin-1-yl]propan-2-yl]pyridine-4-carboxamide?
N-[(2R)-1-oxo-1-[(2S)-2-[[1-[4-(3-oxo-9-phenyl-2H-[1,2,4]triazolo[3,4-f][1,6]naphthyridin-8-yl)phenyl]cyclobutyl]carbamoyl]pyrrolidin-1-yl]propan-2-yl]pyridine-4-carboxamide has a molecular weight of 680.77 g/mol, XLogP of 4.60, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-1-oxo-1-[(2S)-2-[[1-[4-(3-oxo-9-phenyl-2H-[1,2,4]triazolo[3,4-f][1,6]naphthyridin-8-yl)phenyl]cyclobutyl]carbamoyl]pyrrolidin-1-yl]propan-2-yl]pyridine-4-carboxamide is sourced from PubChem (CID 129101660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).