(1R,2S,5S)-N-[cyano-(5-ethynyl-6-methoxy-2,7-naphthyridin-4-yl)methyl]-6,6-dimethyl-3-[(2S,3R)-3-(1-methylcyclopropyl)oxy-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide

C31H33F3N6O5 — CID 175899387

IUPAC(1R,2S,5S)-N-[cyano-(5-ethynyl-6-methoxy-2,7-naphthyridin-4-yl)methyl]-6,6-dimethyl-3-[(2S,3R)-3-(1-methylcyclopropyl)oxy-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide
SMILESC#Cc1c(OC)ncc2cncc(C(C#N)NC(=O)[C@@H]3[C@@H]4[C@H](CN3C(=O)[C@@H](NC(=O)C(F)(F)F)[C@@H](C)OC3(C)CC3)C4(C)C)c12
InChIInChI=1S/C31H33F3N6O5/c1-7-17-21-16(12-37-26(17)44-6)11-36-13-18(21)20(10-35)38-25(41)24-22-19(29(22,3)4)14-40(24)27(42)23(39-28(43)31(32,33)34)15(2)45-30(5)8-9-30/h1,11-13,15,19-20,22-24H,8-9,14H2,2-6H3,(H,38,41)(H,39,43)/t15-,19+,20?,22+,23+,24+/m1/s1
InChIKeySJLMMPHJQJUYTR-AEEFLLJJSA-N
MW626.64 g/mol
LogP2.79
Rot. Bonds9

About (1R,2S,5S)-N-[cyano-(5-ethynyl-6-methoxy-2,7-naphthyridin-4-yl)methyl]-6,6-dimethyl-3-[(2S,3R)-3-(1-methylcyclopropyl)oxy-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide

(1R,2S,5S)-N-[cyano-(5-ethynyl-6-methoxy-2,7-naphthyridin-4-yl)methyl]-6,6-dimethyl-3-[(2S,3R)-3-(1-methylcyclopropyl)oxy-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide (PubChem CID 175899387) has the molecular formula C31H33F3N6O5 and a molecular weight of 626.64 g/mol. Its IUPAC name is (1R,2S,5S)-N-[cyano-(5-ethynyl-6-methoxy-2,7-naphthyridin-4-yl)methyl]-6,6-dimethyl-3-[(2S,3R)-3-(1-methylcyclopropyl)oxy-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide.

Molecular Properties

Compound Name(1R,2S,5S)-N-[cyano-(5-ethynyl-6-methoxy-2,7-naphthyridin-4-yl)methyl]-6,6-dimethyl-3-[(2S,3R)-3-(1-methylcyclopropyl)oxy-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide
PubChem CID175899387
Molecular FormulaC31H33F3N6O5
Molecular Weight626.64 g/mol
Exact Mass626.25
IUPAC Name(1R,2S,5S)-N-[cyano-(5-ethynyl-6-methoxy-2,7-naphthyridin-4-yl)methyl]-6,6-dimethyl-3-[(2S,3R)-3-(1-methylcyclopropyl)oxy-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide
SMILESC#Cc1c(OC)ncc2cncc(C(C#N)NC(=O)[C@@H]3[C@@H]4[C@H](CN3C(=O)[C@@H](NC(=O)C(F)(F)F)[C@@H](C)OC3(C)CC3)C4(C)C)c12
InChIInChI=1S/C31H33F3N6O5/c1-7-17-21-16(12-37-26(17)44-6)11-36-13-18(21)20(10-35)38-25(41)24-22-19(29(22,3)4)14-40(24)27(42)23(39-28(43)31(32,33)34)15(2)45-30(5)8-9-30/h1,11-13,15,19-20,22-24H,8-9,14H2,2-6H3,(H,38,41)(H,39,43)/t15-,19+,20?,22+,23+,24+/m1/s1
InChIKeySJLMMPHJQJUYTR-AEEFLLJJSA-N
XLogP2.79
TPSA146.54 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500626.64
LogP ≤ 52.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (1R,2S,5S)-N-[cyano-(5-ethynyl-6-methoxy-2,7-naphthyridin-4-yl)methyl]-6,6-dimethyl-3-[(2S,3R)-3-(1-methylcyclopropyl)oxy-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,2S,5S)-N-[cyano-(5-ethynyl-6-methoxy-2,7-naphthyridin-4-yl)methyl]-6,6-dimethyl-3-[(2S,3R)-3-(1-methylcyclopropyl)oxy-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide?
The IUPAC name of (1R,2S,5S)-N-[cyano-(5-ethynyl-6-methoxy-2,7-naphthyridin-4-yl)methyl]-6,6-dimethyl-3-[(2S,3R)-3-(1-methylcyclopropyl)oxy-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide (CID 175899387) is (1R,2S,5S)-N-[cyano-(5-ethynyl-6-methoxy-2,7-naphthyridin-4-yl)methyl]-6,6-dimethyl-3-[(2S,3R)-3-(1-methylcyclopropyl)oxy-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide.
What is the SMILES notation for (1R,2S,5S)-N-[cyano-(5-ethynyl-6-methoxy-2,7-naphthyridin-4-yl)methyl]-6,6-dimethyl-3-[(2S,3R)-3-(1-methylcyclopropyl)oxy-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide?
The canonical SMILES for (1R,2S,5S)-N-[cyano-(5-ethynyl-6-methoxy-2,7-naphthyridin-4-yl)methyl]-6,6-dimethyl-3-[(2S,3R)-3-(1-methylcyclopropyl)oxy-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide is C#Cc1c(OC)ncc2cncc(C(C#N)NC(=O)[C@@H]3[C@@H]4[C@H](CN3C(=O)[C@@H](NC(=O)C(F)(F)F)[C@@H](C)OC3(C)CC3)C4(C)C)c12.
What is the InChIKey of (1R,2S,5S)-N-[cyano-(5-ethynyl-6-methoxy-2,7-naphthyridin-4-yl)methyl]-6,6-dimethyl-3-[(2S,3R)-3-(1-methylcyclopropyl)oxy-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide?
The InChIKey is SJLMMPHJQJUYTR-AEEFLLJJSA-N. The full InChI is InChI=1S/C31H33F3N6O5/c1-7-17-21-16(12-37-26(17)44-6)11-36-13-18(21)20(10-35)38-25(41)24-22-19(29(22,3)4)14-40(24)27(42)23(39-28(43)31(32,33)34)15(2)45-30(5)8-9-30/h1,11-13,15,19-20,22-24H,8-9,14H2,2-6H3,(H,38,41)(H,39,43)/t15-,19+,20?,22+,23+,24+/m1/s1.
What are the key properties of (1R,2S,5S)-N-[cyano-(5-ethynyl-6-methoxy-2,7-naphthyridin-4-yl)methyl]-6,6-dimethyl-3-[(2S,3R)-3-(1-methylcyclopropyl)oxy-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide?
(1R,2S,5S)-N-[cyano-(5-ethynyl-6-methoxy-2,7-naphthyridin-4-yl)methyl]-6,6-dimethyl-3-[(2S,3R)-3-(1-methylcyclopropyl)oxy-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide has a molecular weight of 626.64 g/mol, XLogP of 2.79, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,5S)-N-[cyano-(5-ethynyl-6-methoxy-2,7-naphthyridin-4-yl)methyl]-6,6-dimethyl-3-[(2S,3R)-3-(1-methylcyclopropyl)oxy-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide is sourced from PubChem (CID 175899387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).