acetonitrile;(2S)-N-[(5-ethynylisoquinolin-4-yl)methyl]-3,4,4-trimethyl-1-[2-[(2,2,2-trifluoroacetyl)amino]acetyl]pyrrolidine-2-carboxamide;2-methylpropane

C30H38F3N5O3 — CID 167522111

IUPACacetonitrile;(2S)-N-[(5-ethynylisoquinolin-4-yl)methyl]-3,4,4-trimethyl-1-[2-[(2,2,2-trifluoroacetyl)amino]acetyl]pyrrolidine-2-carboxamide;2-methylpropane
SMILESC#Cc1cccc2cncc(CNC(=O)[C@@H]3C(C)C(C)(C)CN3C(=O)CNC(=O)C(F)(F)F)c12.CC#N.CC(C)C
InChIInChI=1S/C24H25F3N4O3.C4H10.C2H3N/c1-5-15-7-6-8-16-9-28-10-17(19(15)16)11-29-21(33)20-14(2)23(3,4)13-31(20)18(32)12-30-22(34)24(25,26)27;1-4(2)3;1-2-3/h1,6-10,14,20H,11-13H2,2-4H3,(H,29,33)(H,30,34);4H,1-3H3;1H3/t14?,20-;;/m0../s1
InChIKeyZUDKDHPYOXCILS-DHAIIRAVSA-N
MW573.66 g/mol
LogP4.58
Rot. Bonds5

About acetonitrile;(2S)-N-[(5-ethynylisoquinolin-4-yl)methyl]-3,4,4-trimethyl-1-[2-[(2,2,2-trifluoroacetyl)amino]acetyl]pyrrolidine-2-carboxamide;2-methylpropane

acetonitrile;(2S)-N-[(5-ethynylisoquinolin-4-yl)methyl]-3,4,4-trimethyl-1-[2-[(2,2,2-trifluoroacetyl)amino]acetyl]pyrrolidine-2-carboxamide;2-methylpropane (PubChem CID 167522111) has the molecular formula C30H38F3N5O3 and a molecular weight of 573.66 g/mol. Its IUPAC name is acetonitrile;(2S)-N-[(5-ethynylisoquinolin-4-yl)methyl]-3,4,4-trimethyl-1-[2-[(2,2,2-trifluoroacetyl)amino]acetyl]pyrrolidine-2-carboxamide;2-methylpropane.

Molecular Properties

Compound Nameacetonitrile;(2S)-N-[(5-ethynylisoquinolin-4-yl)methyl]-3,4,4-trimethyl-1-[2-[(2,2,2-trifluoroacetyl)amino]acetyl]pyrrolidine-2-carboxamide;2-methylpropane
PubChem CID167522111
Molecular FormulaC30H38F3N5O3
Molecular Weight573.66 g/mol
Exact Mass573.29
IUPAC Nameacetonitrile;(2S)-N-[(5-ethynylisoquinolin-4-yl)methyl]-3,4,4-trimethyl-1-[2-[(2,2,2-trifluoroacetyl)amino]acetyl]pyrrolidine-2-carboxamide;2-methylpropane
SMILESC#Cc1cccc2cncc(CNC(=O)[C@@H]3C(C)C(C)(C)CN3C(=O)CNC(=O)C(F)(F)F)c12.CC#N.CC(C)C
InChIInChI=1S/C24H25F3N4O3.C4H10.C2H3N/c1-5-15-7-6-8-16-9-28-10-17(19(15)16)11-29-21(33)20-14(2)23(3,4)13-31(20)18(32)12-30-22(34)24(25,26)27;1-4(2)3;1-2-3/h1,6-10,14,20H,11-13H2,2-4H3,(H,29,33)(H,30,34);4H,1-3H3;1H3/t14?,20-;;/m0../s1
InChIKeyZUDKDHPYOXCILS-DHAIIRAVSA-N
XLogP4.58
TPSA115.19 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500573.66
LogP ≤ 54.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze acetonitrile;(2S)-N-[(5-ethynylisoquinolin-4-yl)methyl]-3,4,4-trimethyl-1-[2-[(2,2,2-trifluoroacetyl)amino]acetyl]pyrrolidine-2-carboxamide;2-methylpropane with MolForge

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Frequently Asked Questions

What is the IUPAC name of acetonitrile;(2S)-N-[(5-ethynylisoquinolin-4-yl)methyl]-3,4,4-trimethyl-1-[2-[(2,2,2-trifluoroacetyl)amino]acetyl]pyrrolidine-2-carboxamide;2-methylpropane?
The IUPAC name of acetonitrile;(2S)-N-[(5-ethynylisoquinolin-4-yl)methyl]-3,4,4-trimethyl-1-[2-[(2,2,2-trifluoroacetyl)amino]acetyl]pyrrolidine-2-carboxamide;2-methylpropane (CID 167522111) is acetonitrile;(2S)-N-[(5-ethynylisoquinolin-4-yl)methyl]-3,4,4-trimethyl-1-[2-[(2,2,2-trifluoroacetyl)amino]acetyl]pyrrolidine-2-carboxamide;2-methylpropane.
What is the SMILES notation for acetonitrile;(2S)-N-[(5-ethynylisoquinolin-4-yl)methyl]-3,4,4-trimethyl-1-[2-[(2,2,2-trifluoroacetyl)amino]acetyl]pyrrolidine-2-carboxamide;2-methylpropane?
The canonical SMILES for acetonitrile;(2S)-N-[(5-ethynylisoquinolin-4-yl)methyl]-3,4,4-trimethyl-1-[2-[(2,2,2-trifluoroacetyl)amino]acetyl]pyrrolidine-2-carboxamide;2-methylpropane is C#Cc1cccc2cncc(CNC(=O)[C@@H]3C(C)C(C)(C)CN3C(=O)CNC(=O)C(F)(F)F)c12.CC#N.CC(C)C.
What is the InChIKey of acetonitrile;(2S)-N-[(5-ethynylisoquinolin-4-yl)methyl]-3,4,4-trimethyl-1-[2-[(2,2,2-trifluoroacetyl)amino]acetyl]pyrrolidine-2-carboxamide;2-methylpropane?
The InChIKey is ZUDKDHPYOXCILS-DHAIIRAVSA-N. The full InChI is InChI=1S/C24H25F3N4O3.C4H10.C2H3N/c1-5-15-7-6-8-16-9-28-10-17(19(15)16)11-29-21(33)20-14(2)23(3,4)13-31(20)18(32)12-30-22(34)24(25,26)27;1-4(2)3;1-2-3/h1,6-10,14,20H,11-13H2,2-4H3,(H,29,33)(H,30,34);4H,1-3H3;1H3/t14?,20-;;/m0../s1.
What are the key properties of acetonitrile;(2S)-N-[(5-ethynylisoquinolin-4-yl)methyl]-3,4,4-trimethyl-1-[2-[(2,2,2-trifluoroacetyl)amino]acetyl]pyrrolidine-2-carboxamide;2-methylpropane?
acetonitrile;(2S)-N-[(5-ethynylisoquinolin-4-yl)methyl]-3,4,4-trimethyl-1-[2-[(2,2,2-trifluoroacetyl)amino]acetyl]pyrrolidine-2-carboxamide;2-methylpropane has a molecular weight of 573.66 g/mol, XLogP of 4.58, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for acetonitrile;(2S)-N-[(5-ethynylisoquinolin-4-yl)methyl]-3,4,4-trimethyl-1-[2-[(2,2,2-trifluoroacetyl)amino]acetyl]pyrrolidine-2-carboxamide;2-methylpropane is sourced from PubChem (CID 167522111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).