(1R,2S,5S)-N-[1-cyano-3-(5-ethynylisoquinolin-4-yl)propyl]-3-[(2S,3R)-3-(1-cyclopropylcyclopropyl)oxy-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide

C35H38F3N5O4 — CID 167523021

IUPAC(1R,2S,5S)-N-[1-cyano-3-(5-ethynylisoquinolin-4-yl)propyl]-3-[(2S,3R)-3-(1-cyclopropylcyclopropyl)oxy-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
SMILESC#Cc1cccc2cncc(CCC(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(C5CC5)CC3)C4(C)C)c12
InChIInChI=1S/C35H38F3N5O4/c1-5-20-7-6-8-21-16-40-17-22(26(20)21)9-12-24(15-39)41-30(44)29-27-25(33(27,3)4)18-43(29)31(45)28(42-32(46)35(36,37)38)19(2)47-34(13-14-34)23-10-11-23/h1,6-8,16-17,19,23-25,27-29H,9-14,18H2,2-4H3,(H,41,44)(H,42,46)/t19-,24?,25+,27+,28+,29+/m1/s1
InChIKeyUPGRVCZGFUULPH-AKYKXHBNSA-N
MW649.71 g/mol
LogP4.03
Rot. Bonds11

About (1R,2S,5S)-N-[1-cyano-3-(5-ethynylisoquinolin-4-yl)propyl]-3-[(2S,3R)-3-(1-cyclopropylcyclopropyl)oxy-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide

(1R,2S,5S)-N-[1-cyano-3-(5-ethynylisoquinolin-4-yl)propyl]-3-[(2S,3R)-3-(1-cyclopropylcyclopropyl)oxy-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide (PubChem CID 167523021) has the molecular formula C35H38F3N5O4 and a molecular weight of 649.71 g/mol. Its IUPAC name is (1R,2S,5S)-N-[1-cyano-3-(5-ethynylisoquinolin-4-yl)propyl]-3-[(2S,3R)-3-(1-cyclopropylcyclopropyl)oxy-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide.

Molecular Properties

Compound Name(1R,2S,5S)-N-[1-cyano-3-(5-ethynylisoquinolin-4-yl)propyl]-3-[(2S,3R)-3-(1-cyclopropylcyclopropyl)oxy-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
PubChem CID167523021
Molecular FormulaC35H38F3N5O4
Molecular Weight649.71 g/mol
Exact Mass649.29
IUPAC Name(1R,2S,5S)-N-[1-cyano-3-(5-ethynylisoquinolin-4-yl)propyl]-3-[(2S,3R)-3-(1-cyclopropylcyclopropyl)oxy-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
SMILESC#Cc1cccc2cncc(CCC(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(C5CC5)CC3)C4(C)C)c12
InChIInChI=1S/C35H38F3N5O4/c1-5-20-7-6-8-21-16-40-17-22(26(20)21)9-12-24(15-39)41-30(44)29-27-25(33(27,3)4)18-43(29)31(45)28(42-32(46)35(36,37)38)19(2)47-34(13-14-34)23-10-11-23/h1,6-8,16-17,19,23-25,27-29H,9-14,18H2,2-4H3,(H,41,44)(H,42,46)/t19-,24?,25+,27+,28+,29+/m1/s1
InChIKeyUPGRVCZGFUULPH-AKYKXHBNSA-N
XLogP4.03
TPSA124.42 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500649.71
LogP ≤ 54.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (1R,2S,5S)-N-[1-cyano-3-(5-ethynylisoquinolin-4-yl)propyl]-3-[(2S,3R)-3-(1-cyclopropylcyclopropyl)oxy-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-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-[1-cyano-3-(5-ethynylisoquinolin-4-yl)propyl]-3-[(2S,3R)-3-(1-cyclopropylcyclopropyl)oxy-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?
The IUPAC name of (1R,2S,5S)-N-[1-cyano-3-(5-ethynylisoquinolin-4-yl)propyl]-3-[(2S,3R)-3-(1-cyclopropylcyclopropyl)oxy-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide (CID 167523021) is (1R,2S,5S)-N-[1-cyano-3-(5-ethynylisoquinolin-4-yl)propyl]-3-[(2S,3R)-3-(1-cyclopropylcyclopropyl)oxy-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide.
What is the SMILES notation for (1R,2S,5S)-N-[1-cyano-3-(5-ethynylisoquinolin-4-yl)propyl]-3-[(2S,3R)-3-(1-cyclopropylcyclopropyl)oxy-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?
The canonical SMILES for (1R,2S,5S)-N-[1-cyano-3-(5-ethynylisoquinolin-4-yl)propyl]-3-[(2S,3R)-3-(1-cyclopropylcyclopropyl)oxy-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide is C#Cc1cccc2cncc(CCC(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(C5CC5)CC3)C4(C)C)c12.
What is the InChIKey of (1R,2S,5S)-N-[1-cyano-3-(5-ethynylisoquinolin-4-yl)propyl]-3-[(2S,3R)-3-(1-cyclopropylcyclopropyl)oxy-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?
The InChIKey is UPGRVCZGFUULPH-AKYKXHBNSA-N. The full InChI is InChI=1S/C35H38F3N5O4/c1-5-20-7-6-8-21-16-40-17-22(26(20)21)9-12-24(15-39)41-30(44)29-27-25(33(27,3)4)18-43(29)31(45)28(42-32(46)35(36,37)38)19(2)47-34(13-14-34)23-10-11-23/h1,6-8,16-17,19,23-25,27-29H,9-14,18H2,2-4H3,(H,41,44)(H,42,46)/t19-,24?,25+,27+,28+,29+/m1/s1.
What are the key properties of (1R,2S,5S)-N-[1-cyano-3-(5-ethynylisoquinolin-4-yl)propyl]-3-[(2S,3R)-3-(1-cyclopropylcyclopropyl)oxy-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?
(1R,2S,5S)-N-[1-cyano-3-(5-ethynylisoquinolin-4-yl)propyl]-3-[(2S,3R)-3-(1-cyclopropylcyclopropyl)oxy-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide has a molecular weight of 649.71 g/mol, XLogP of 4.03, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,5S)-N-[1-cyano-3-(5-ethynylisoquinolin-4-yl)propyl]-3-[(2S,3R)-3-(1-cyclopropylcyclopropyl)oxy-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide is sourced from PubChem (CID 167523021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).