N-[(5-chloroisoquinolin-4-yl)-cyanomethyl]formamide;2-[[(1E,3Z)-1,4-diamino-5,5,5-trifluoropenta-1,3-dienyl]amino]-1-(6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl)ethanone;ethane;2-methylpropane

C32H45ClF3N7O2 — CID 167523177

IUPACN-[(5-chloroisoquinolin-4-yl)-cyanomethyl]formamide;2-[[(1E,3Z)-1,4-diamino-5,5,5-trifluoropenta-1,3-dienyl]amino]-1-(6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl)ethanone;ethane;2-methylpropane
SMILESCC.CC(C)C.CC1(C)C2CN(C(=O)CN/C(N)=C/C=C(\N)C(F)(F)F)CC21.N#CC(NC=O)c1cncc2cccc(Cl)c12
InChIInChI=1S/C14H21F3N4O.C12H8ClN3O.C4H10.C2H6/c1-13(2)8-6-21(7-9(8)13)12(22)5-20-11(19)4-3-10(18)14(15,16)17;13-10-3-1-2-8-5-15-6-9(12(8)10)11(4-14)16-7-17;1-4(2)3;1-2/h3-4,8-9,20H,5-7,18-19H2,1-2H3;1-3,5-7,11H,(H,16,17);4H,1-3H3;1-2H3/b10-3-,11-4+;;;
InChIKeyGVPJWOKFSMKQMH-RAENQLSSSA-N
MW652.21 g/mol
LogP5.78
Rot. Bonds7

About N-[(5-chloroisoquinolin-4-yl)-cyanomethyl]formamide;2-[[(1E,3Z)-1,4-diamino-5,5,5-trifluoropenta-1,3-dienyl]amino]-1-(6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl)ethanone;ethane;2-methylpropane

N-[(5-chloroisoquinolin-4-yl)-cyanomethyl]formamide;2-[[(1E,3Z)-1,4-diamino-5,5,5-trifluoropenta-1,3-dienyl]amino]-1-(6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl)ethanone;ethane;2-methylpropane (PubChem CID 167523177) has the molecular formula C32H45ClF3N7O2 and a molecular weight of 652.21 g/mol. Its IUPAC name is N-[(5-chloroisoquinolin-4-yl)-cyanomethyl]formamide;2-[[(1E,3Z)-1,4-diamino-5,5,5-trifluoropenta-1,3-dienyl]amino]-1-(6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl)ethanone;ethane;2-methylpropane.

Molecular Properties

Compound NameN-[(5-chloroisoquinolin-4-yl)-cyanomethyl]formamide;2-[[(1E,3Z)-1,4-diamino-5,5,5-trifluoropenta-1,3-dienyl]amino]-1-(6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl)ethanone;ethane;2-methylpropane
PubChem CID167523177
Molecular FormulaC32H45ClF3N7O2
Molecular Weight652.21 g/mol
Exact Mass651.33
IUPAC NameN-[(5-chloroisoquinolin-4-yl)-cyanomethyl]formamide;2-[[(1E,3Z)-1,4-diamino-5,5,5-trifluoropenta-1,3-dienyl]amino]-1-(6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl)ethanone;ethane;2-methylpropane
SMILESCC.CC(C)C.CC1(C)C2CN(C(=O)CN/C(N)=C/C=C(\N)C(F)(F)F)CC21.N#CC(NC=O)c1cncc2cccc(Cl)c12
InChIInChI=1S/C14H21F3N4O.C12H8ClN3O.C4H10.C2H6/c1-13(2)8-6-21(7-9(8)13)12(22)5-20-11(19)4-3-10(18)14(15,16)17;13-10-3-1-2-8-5-15-6-9(12(8)10)11(4-14)16-7-17;1-4(2)3;1-2/h3-4,8-9,20H,5-7,18-19H2,1-2H3;1-3,5-7,11H,(H,16,17);4H,1-3H3;1-2H3/b10-3-,11-4+;;;
InChIKeyGVPJWOKFSMKQMH-RAENQLSSSA-N
XLogP5.78
TPSA150.16 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500652.21
LogP ≤ 55.78
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze N-[(5-chloroisoquinolin-4-yl)-cyanomethyl]formamide;2-[[(1E,3Z)-1,4-diamino-5,5,5-trifluoropenta-1,3-dienyl]amino]-1-(6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl)ethanone;ethane;2-methylpropane with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(5-chloroisoquinolin-4-yl)-cyanomethyl]formamide;2-[[(1E,3Z)-1,4-diamino-5,5,5-trifluoropenta-1,3-dienyl]amino]-1-(6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl)ethanone;ethane;2-methylpropane?
The IUPAC name of N-[(5-chloroisoquinolin-4-yl)-cyanomethyl]formamide;2-[[(1E,3Z)-1,4-diamino-5,5,5-trifluoropenta-1,3-dienyl]amino]-1-(6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl)ethanone;ethane;2-methylpropane (CID 167523177) is N-[(5-chloroisoquinolin-4-yl)-cyanomethyl]formamide;2-[[(1E,3Z)-1,4-diamino-5,5,5-trifluoropenta-1,3-dienyl]amino]-1-(6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl)ethanone;ethane;2-methylpropane.
What is the SMILES notation for N-[(5-chloroisoquinolin-4-yl)-cyanomethyl]formamide;2-[[(1E,3Z)-1,4-diamino-5,5,5-trifluoropenta-1,3-dienyl]amino]-1-(6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl)ethanone;ethane;2-methylpropane?
The canonical SMILES for N-[(5-chloroisoquinolin-4-yl)-cyanomethyl]formamide;2-[[(1E,3Z)-1,4-diamino-5,5,5-trifluoropenta-1,3-dienyl]amino]-1-(6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl)ethanone;ethane;2-methylpropane is CC.CC(C)C.CC1(C)C2CN(C(=O)CN/C(N)=C/C=C(\N)C(F)(F)F)CC21.N#CC(NC=O)c1cncc2cccc(Cl)c12.
What is the InChIKey of N-[(5-chloroisoquinolin-4-yl)-cyanomethyl]formamide;2-[[(1E,3Z)-1,4-diamino-5,5,5-trifluoropenta-1,3-dienyl]amino]-1-(6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl)ethanone;ethane;2-methylpropane?
The InChIKey is GVPJWOKFSMKQMH-RAENQLSSSA-N. The full InChI is InChI=1S/C14H21F3N4O.C12H8ClN3O.C4H10.C2H6/c1-13(2)8-6-21(7-9(8)13)12(22)5-20-11(19)4-3-10(18)14(15,16)17;13-10-3-1-2-8-5-15-6-9(12(8)10)11(4-14)16-7-17;1-4(2)3;1-2/h3-4,8-9,20H,5-7,18-19H2,1-2H3;1-3,5-7,11H,(H,16,17);4H,1-3H3;1-2H3/b10-3-,11-4+;;;.
What are the key properties of N-[(5-chloroisoquinolin-4-yl)-cyanomethyl]formamide;2-[[(1E,3Z)-1,4-diamino-5,5,5-trifluoropenta-1,3-dienyl]amino]-1-(6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl)ethanone;ethane;2-methylpropane?
N-[(5-chloroisoquinolin-4-yl)-cyanomethyl]formamide;2-[[(1E,3Z)-1,4-diamino-5,5,5-trifluoropenta-1,3-dienyl]amino]-1-(6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl)ethanone;ethane;2-methylpropane has a molecular weight of 652.21 g/mol, XLogP of 5.78, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-chloroisoquinolin-4-yl)-cyanomethyl]formamide;2-[[(1E,3Z)-1,4-diamino-5,5,5-trifluoropenta-1,3-dienyl]amino]-1-(6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl)ethanone;ethane;2-methylpropane is sourced from PubChem (CID 167523177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).