N-[cyano-(5-ethynylisoquinolin-4-yl)methyl]formamide;(3R)-3-(1-cyclopropylcyclopropyl)oxy-1-(3,3,4-trimethylpyrrolidin-1-yl)butan-1-one;2,2,2-trifluoroacetamide

C33H40F3N5O4 — CID 167522113

IUPACN-[cyano-(5-ethynylisoquinolin-4-yl)methyl]formamide;(3R)-3-(1-cyclopropylcyclopropyl)oxy-1-(3,3,4-trimethylpyrrolidin-1-yl)butan-1-one;2,2,2-trifluoroacetamide
SMILESC#Cc1cccc2cncc(C(C#N)NC=O)c12.CC1CN(C(=O)C[C@@H](C)OC2(C3CC3)CC2)CC1(C)C.NC(=O)C(F)(F)F
InChIInChI=1S/C17H29NO2.C14H9N3O.C2H2F3NO/c1-12-10-18(11-16(12,3)4)15(19)9-13(2)20-17(7-8-17)14-5-6-14;1-2-10-4-3-5-11-7-16-8-12(14(10)11)13(6-15)17-9-18;3-2(4,5)1(6)7/h12-14H,5-11H2,1-4H3;1,3-5,7-9,13H,(H,17,18);(H2,6,7)/t12?,13-;;/m1../s1
InChIKeyXDWMOWKDNCJPPY-VCNBZBSISA-N
MW627.71 g/mol
LogP4.79
Rot. Bonds8

About N-[cyano-(5-ethynylisoquinolin-4-yl)methyl]formamide;(3R)-3-(1-cyclopropylcyclopropyl)oxy-1-(3,3,4-trimethylpyrrolidin-1-yl)butan-1-one;2,2,2-trifluoroacetamide

N-[cyano-(5-ethynylisoquinolin-4-yl)methyl]formamide;(3R)-3-(1-cyclopropylcyclopropyl)oxy-1-(3,3,4-trimethylpyrrolidin-1-yl)butan-1-one;2,2,2-trifluoroacetamide (PubChem CID 167522113) has the molecular formula C33H40F3N5O4 and a molecular weight of 627.71 g/mol. Its IUPAC name is N-[cyano-(5-ethynylisoquinolin-4-yl)methyl]formamide;(3R)-3-(1-cyclopropylcyclopropyl)oxy-1-(3,3,4-trimethylpyrrolidin-1-yl)butan-1-one;2,2,2-trifluoroacetamide.

Molecular Properties

Compound NameN-[cyano-(5-ethynylisoquinolin-4-yl)methyl]formamide;(3R)-3-(1-cyclopropylcyclopropyl)oxy-1-(3,3,4-trimethylpyrrolidin-1-yl)butan-1-one;2,2,2-trifluoroacetamide
PubChem CID167522113
Molecular FormulaC33H40F3N5O4
Molecular Weight627.71 g/mol
Exact Mass627.30
IUPAC NameN-[cyano-(5-ethynylisoquinolin-4-yl)methyl]formamide;(3R)-3-(1-cyclopropylcyclopropyl)oxy-1-(3,3,4-trimethylpyrrolidin-1-yl)butan-1-one;2,2,2-trifluoroacetamide
SMILESC#Cc1cccc2cncc(C(C#N)NC=O)c12.CC1CN(C(=O)C[C@@H](C)OC2(C3CC3)CC2)CC1(C)C.NC(=O)C(F)(F)F
InChIInChI=1S/C17H29NO2.C14H9N3O.C2H2F3NO/c1-12-10-18(11-16(12,3)4)15(19)9-13(2)20-17(7-8-17)14-5-6-14;1-2-10-4-3-5-11-7-16-8-12(14(10)11)13(6-15)17-9-18;3-2(4,5)1(6)7/h12-14H,5-11H2,1-4H3;1,3-5,7-9,13H,(H,17,18);(H2,6,7)/t12?,13-;;/m1../s1
InChIKeyXDWMOWKDNCJPPY-VCNBZBSISA-N
XLogP4.79
TPSA138.41 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500627.71
LogP ≤ 54.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[cyano-(5-ethynylisoquinolin-4-yl)methyl]formamide;(3R)-3-(1-cyclopropylcyclopropyl)oxy-1-(3,3,4-trimethylpyrrolidin-1-yl)butan-1-one;2,2,2-trifluoroacetamide?
The IUPAC name of N-[cyano-(5-ethynylisoquinolin-4-yl)methyl]formamide;(3R)-3-(1-cyclopropylcyclopropyl)oxy-1-(3,3,4-trimethylpyrrolidin-1-yl)butan-1-one;2,2,2-trifluoroacetamide (CID 167522113) is N-[cyano-(5-ethynylisoquinolin-4-yl)methyl]formamide;(3R)-3-(1-cyclopropylcyclopropyl)oxy-1-(3,3,4-trimethylpyrrolidin-1-yl)butan-1-one;2,2,2-trifluoroacetamide.
What is the SMILES notation for N-[cyano-(5-ethynylisoquinolin-4-yl)methyl]formamide;(3R)-3-(1-cyclopropylcyclopropyl)oxy-1-(3,3,4-trimethylpyrrolidin-1-yl)butan-1-one;2,2,2-trifluoroacetamide?
The canonical SMILES for N-[cyano-(5-ethynylisoquinolin-4-yl)methyl]formamide;(3R)-3-(1-cyclopropylcyclopropyl)oxy-1-(3,3,4-trimethylpyrrolidin-1-yl)butan-1-one;2,2,2-trifluoroacetamide is C#Cc1cccc2cncc(C(C#N)NC=O)c12.CC1CN(C(=O)C[C@@H](C)OC2(C3CC3)CC2)CC1(C)C.NC(=O)C(F)(F)F.
What is the InChIKey of N-[cyano-(5-ethynylisoquinolin-4-yl)methyl]formamide;(3R)-3-(1-cyclopropylcyclopropyl)oxy-1-(3,3,4-trimethylpyrrolidin-1-yl)butan-1-one;2,2,2-trifluoroacetamide?
The InChIKey is XDWMOWKDNCJPPY-VCNBZBSISA-N. The full InChI is InChI=1S/C17H29NO2.C14H9N3O.C2H2F3NO/c1-12-10-18(11-16(12,3)4)15(19)9-13(2)20-17(7-8-17)14-5-6-14;1-2-10-4-3-5-11-7-16-8-12(14(10)11)13(6-15)17-9-18;3-2(4,5)1(6)7/h12-14H,5-11H2,1-4H3;1,3-5,7-9,13H,(H,17,18);(H2,6,7)/t12?,13-;;/m1../s1.
What are the key properties of N-[cyano-(5-ethynylisoquinolin-4-yl)methyl]formamide;(3R)-3-(1-cyclopropylcyclopropyl)oxy-1-(3,3,4-trimethylpyrrolidin-1-yl)butan-1-one;2,2,2-trifluoroacetamide?
N-[cyano-(5-ethynylisoquinolin-4-yl)methyl]formamide;(3R)-3-(1-cyclopropylcyclopropyl)oxy-1-(3,3,4-trimethylpyrrolidin-1-yl)butan-1-one;2,2,2-trifluoroacetamide has a molecular weight of 627.71 g/mol, XLogP of 4.79, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[cyano-(5-ethynylisoquinolin-4-yl)methyl]formamide;(3R)-3-(1-cyclopropylcyclopropyl)oxy-1-(3,3,4-trimethylpyrrolidin-1-yl)butan-1-one;2,2,2-trifluoroacetamide is sourced from PubChem (CID 167522113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).