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

C33H42F3N5O4 — CID 167521968

IUPACN-[cyano-(5-prop-1-ynylisoquinolin-4-yl)methyl]formamide;(3R)-3-(1-methylcyclobutyl)oxy-1-(3,3,4-trimethylpyrrolidin-1-yl)butan-1-one;2,2,2-trifluoroacetamide
SMILESCC#Cc1cccc2cncc(C(C#N)NC=O)c12.CC1CN(C(=O)C[C@@H](C)OC2(C)CCC2)CC1(C)C.NC(=O)C(F)(F)F
InChIInChI=1S/C16H29NO2.C15H11N3O.C2H2F3NO/c1-12-10-17(11-15(12,3)4)14(18)9-13(2)19-16(5)7-6-8-16;1-2-4-11-5-3-6-12-8-17-9-13(15(11)12)14(7-16)18-10-19;3-2(4,5)1(6)7/h12-13H,6-11H2,1-5H3;3,5-6,8-10,14H,1H3,(H,18,19);(H2,6,7)/t12?,13-;;/m1../s1
InChIKeyKOFOAABXTMBDEV-VCNBZBSISA-N
MW629.72 g/mol
LogP5.18
Rot. Bonds7

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

N-[cyano-(5-prop-1-ynylisoquinolin-4-yl)methyl]formamide;(3R)-3-(1-methylcyclobutyl)oxy-1-(3,3,4-trimethylpyrrolidin-1-yl)butan-1-one;2,2,2-trifluoroacetamide (PubChem CID 167521968) has the molecular formula C33H42F3N5O4 and a molecular weight of 629.72 g/mol. Its IUPAC name is N-[cyano-(5-prop-1-ynylisoquinolin-4-yl)methyl]formamide;(3R)-3-(1-methylcyclobutyl)oxy-1-(3,3,4-trimethylpyrrolidin-1-yl)butan-1-one;2,2,2-trifluoroacetamide.

Molecular Properties

Compound NameN-[cyano-(5-prop-1-ynylisoquinolin-4-yl)methyl]formamide;(3R)-3-(1-methylcyclobutyl)oxy-1-(3,3,4-trimethylpyrrolidin-1-yl)butan-1-one;2,2,2-trifluoroacetamide
PubChem CID167521968
Molecular FormulaC33H42F3N5O4
Molecular Weight629.72 g/mol
Exact Mass629.32
IUPAC NameN-[cyano-(5-prop-1-ynylisoquinolin-4-yl)methyl]formamide;(3R)-3-(1-methylcyclobutyl)oxy-1-(3,3,4-trimethylpyrrolidin-1-yl)butan-1-one;2,2,2-trifluoroacetamide
SMILESCC#Cc1cccc2cncc(C(C#N)NC=O)c12.CC1CN(C(=O)C[C@@H](C)OC2(C)CCC2)CC1(C)C.NC(=O)C(F)(F)F
InChIInChI=1S/C16H29NO2.C15H11N3O.C2H2F3NO/c1-12-10-17(11-15(12,3)4)14(18)9-13(2)19-16(5)7-6-8-16;1-2-4-11-5-3-6-12-8-17-9-13(15(11)12)14(7-16)18-10-19;3-2(4,5)1(6)7/h12-13H,6-11H2,1-5H3;3,5-6,8-10,14H,1H3,(H,18,19);(H2,6,7)/t12?,13-;;/m1../s1
InChIKeyKOFOAABXTMBDEV-VCNBZBSISA-N
XLogP5.18
TPSA138.41 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500629.72
LogP ≤ 55.18
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-prop-1-ynylisoquinolin-4-yl)methyl]formamide;(3R)-3-(1-methylcyclobutyl)oxy-1-(3,3,4-trimethylpyrrolidin-1-yl)butan-1-one;2,2,2-trifluoroacetamide?
The IUPAC name of N-[cyano-(5-prop-1-ynylisoquinolin-4-yl)methyl]formamide;(3R)-3-(1-methylcyclobutyl)oxy-1-(3,3,4-trimethylpyrrolidin-1-yl)butan-1-one;2,2,2-trifluoroacetamide (CID 167521968) is N-[cyano-(5-prop-1-ynylisoquinolin-4-yl)methyl]formamide;(3R)-3-(1-methylcyclobutyl)oxy-1-(3,3,4-trimethylpyrrolidin-1-yl)butan-1-one;2,2,2-trifluoroacetamide.
What is the SMILES notation for N-[cyano-(5-prop-1-ynylisoquinolin-4-yl)methyl]formamide;(3R)-3-(1-methylcyclobutyl)oxy-1-(3,3,4-trimethylpyrrolidin-1-yl)butan-1-one;2,2,2-trifluoroacetamide?
The canonical SMILES for N-[cyano-(5-prop-1-ynylisoquinolin-4-yl)methyl]formamide;(3R)-3-(1-methylcyclobutyl)oxy-1-(3,3,4-trimethylpyrrolidin-1-yl)butan-1-one;2,2,2-trifluoroacetamide is CC#Cc1cccc2cncc(C(C#N)NC=O)c12.CC1CN(C(=O)C[C@@H](C)OC2(C)CCC2)CC1(C)C.NC(=O)C(F)(F)F.
What is the InChIKey of N-[cyano-(5-prop-1-ynylisoquinolin-4-yl)methyl]formamide;(3R)-3-(1-methylcyclobutyl)oxy-1-(3,3,4-trimethylpyrrolidin-1-yl)butan-1-one;2,2,2-trifluoroacetamide?
The InChIKey is KOFOAABXTMBDEV-VCNBZBSISA-N. The full InChI is InChI=1S/C16H29NO2.C15H11N3O.C2H2F3NO/c1-12-10-17(11-15(12,3)4)14(18)9-13(2)19-16(5)7-6-8-16;1-2-4-11-5-3-6-12-8-17-9-13(15(11)12)14(7-16)18-10-19;3-2(4,5)1(6)7/h12-13H,6-11H2,1-5H3;3,5-6,8-10,14H,1H3,(H,18,19);(H2,6,7)/t12?,13-;;/m1../s1.
What are the key properties of N-[cyano-(5-prop-1-ynylisoquinolin-4-yl)methyl]formamide;(3R)-3-(1-methylcyclobutyl)oxy-1-(3,3,4-trimethylpyrrolidin-1-yl)butan-1-one;2,2,2-trifluoroacetamide?
N-[cyano-(5-prop-1-ynylisoquinolin-4-yl)methyl]formamide;(3R)-3-(1-methylcyclobutyl)oxy-1-(3,3,4-trimethylpyrrolidin-1-yl)butan-1-one;2,2,2-trifluoroacetamide has a molecular weight of 629.72 g/mol, XLogP of 5.18, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[cyano-(5-prop-1-ynylisoquinolin-4-yl)methyl]formamide;(3R)-3-(1-methylcyclobutyl)oxy-1-(3,3,4-trimethylpyrrolidin-1-yl)butan-1-one;2,2,2-trifluoroacetamide is sourced from PubChem (CID 167521968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).