N-[cyano-(3-ethynyl-1-methylpyrazolo[3,4-c]pyridin-4-yl)methyl]formamide;N-[2-[(1R,5S)-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-2-oxoethyl]-2,2,2-trifluoroacetamide;methoxycyclobutane

C28H34F3N7O4 — CID 167521447

IUPACN-[cyano-(3-ethynyl-1-methylpyrazolo[3,4-c]pyridin-4-yl)methyl]formamide;N-[2-[(1R,5S)-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-2-oxoethyl]-2,2,2-trifluoroacetamide;methoxycyclobutane
SMILESC#Cc1nn(C)c2cncc(C(C#N)NC=O)c12.CC1(C)[C@@H]2CN(C(=O)CNC(=O)C(F)(F)F)C[C@@H]21.COC1CCC1
InChIInChI=1S/C12H9N5O.C11H15F3N2O2.C5H10O/c1-3-9-12-8(10(4-13)15-7-18)5-14-6-11(12)17(2)16-9;1-10(2)6-4-16(5-7(6)10)8(17)3-15-9(18)11(12,13)14;1-6-5-3-2-4-5/h1,5-7,10H,2H3,(H,15,18);6-7H,3-5H2,1-2H3,(H,15,18);5H,2-4H2,1H3/t;6-,7+;
InChIKeyUSVKZHFFZUCSPD-IDMSHCHPSA-N
MW589.62 g/mol
LogP2.22
Rot. Bonds6

About N-[cyano-(3-ethynyl-1-methylpyrazolo[3,4-c]pyridin-4-yl)methyl]formamide;N-[2-[(1R,5S)-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-2-oxoethyl]-2,2,2-trifluoroacetamide;methoxycyclobutane

N-[cyano-(3-ethynyl-1-methylpyrazolo[3,4-c]pyridin-4-yl)methyl]formamide;N-[2-[(1R,5S)-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-2-oxoethyl]-2,2,2-trifluoroacetamide;methoxycyclobutane (PubChem CID 167521447) has the molecular formula C28H34F3N7O4 and a molecular weight of 589.62 g/mol. Its IUPAC name is N-[cyano-(3-ethynyl-1-methylpyrazolo[3,4-c]pyridin-4-yl)methyl]formamide;N-[2-[(1R,5S)-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-2-oxoethyl]-2,2,2-trifluoroacetamide;methoxycyclobutane.

Molecular Properties

Compound NameN-[cyano-(3-ethynyl-1-methylpyrazolo[3,4-c]pyridin-4-yl)methyl]formamide;N-[2-[(1R,5S)-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-2-oxoethyl]-2,2,2-trifluoroacetamide;methoxycyclobutane
PubChem CID167521447
Molecular FormulaC28H34F3N7O4
Molecular Weight589.62 g/mol
Exact Mass589.26
IUPAC NameN-[cyano-(3-ethynyl-1-methylpyrazolo[3,4-c]pyridin-4-yl)methyl]formamide;N-[2-[(1R,5S)-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-2-oxoethyl]-2,2,2-trifluoroacetamide;methoxycyclobutane
SMILESC#Cc1nn(C)c2cncc(C(C#N)NC=O)c12.CC1(C)[C@@H]2CN(C(=O)CNC(=O)C(F)(F)F)C[C@@H]21.COC1CCC1
InChIInChI=1S/C12H9N5O.C11H15F3N2O2.C5H10O/c1-3-9-12-8(10(4-13)15-7-18)5-14-6-11(12)17(2)16-9;1-10(2)6-4-16(5-7(6)10)8(17)3-15-9(18)11(12,13)14;1-6-5-3-2-4-5/h1,5-7,10H,2H3,(H,15,18);6-7H,3-5H2,1-2H3,(H,15,18);5H,2-4H2,1H3/t;6-,7+;
InChIKeyUSVKZHFFZUCSPD-IDMSHCHPSA-N
XLogP2.22
TPSA142.24 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500589.62
LogP ≤ 52.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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-(3-ethynyl-1-methylpyrazolo[3,4-c]pyridin-4-yl)methyl]formamide;N-[2-[(1R,5S)-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-2-oxoethyl]-2,2,2-trifluoroacetamide;methoxycyclobutane?
The IUPAC name of N-[cyano-(3-ethynyl-1-methylpyrazolo[3,4-c]pyridin-4-yl)methyl]formamide;N-[2-[(1R,5S)-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-2-oxoethyl]-2,2,2-trifluoroacetamide;methoxycyclobutane (CID 167521447) is N-[cyano-(3-ethynyl-1-methylpyrazolo[3,4-c]pyridin-4-yl)methyl]formamide;N-[2-[(1R,5S)-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-2-oxoethyl]-2,2,2-trifluoroacetamide;methoxycyclobutane.
What is the SMILES notation for N-[cyano-(3-ethynyl-1-methylpyrazolo[3,4-c]pyridin-4-yl)methyl]formamide;N-[2-[(1R,5S)-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-2-oxoethyl]-2,2,2-trifluoroacetamide;methoxycyclobutane?
The canonical SMILES for N-[cyano-(3-ethynyl-1-methylpyrazolo[3,4-c]pyridin-4-yl)methyl]formamide;N-[2-[(1R,5S)-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-2-oxoethyl]-2,2,2-trifluoroacetamide;methoxycyclobutane is C#Cc1nn(C)c2cncc(C(C#N)NC=O)c12.CC1(C)[C@@H]2CN(C(=O)CNC(=O)C(F)(F)F)C[C@@H]21.COC1CCC1.
What is the InChIKey of N-[cyano-(3-ethynyl-1-methylpyrazolo[3,4-c]pyridin-4-yl)methyl]formamide;N-[2-[(1R,5S)-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-2-oxoethyl]-2,2,2-trifluoroacetamide;methoxycyclobutane?
The InChIKey is USVKZHFFZUCSPD-IDMSHCHPSA-N. The full InChI is InChI=1S/C12H9N5O.C11H15F3N2O2.C5H10O/c1-3-9-12-8(10(4-13)15-7-18)5-14-6-11(12)17(2)16-9;1-10(2)6-4-16(5-7(6)10)8(17)3-15-9(18)11(12,13)14;1-6-5-3-2-4-5/h1,5-7,10H,2H3,(H,15,18);6-7H,3-5H2,1-2H3,(H,15,18);5H,2-4H2,1H3/t;6-,7+;.
What are the key properties of N-[cyano-(3-ethynyl-1-methylpyrazolo[3,4-c]pyridin-4-yl)methyl]formamide;N-[2-[(1R,5S)-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-2-oxoethyl]-2,2,2-trifluoroacetamide;methoxycyclobutane?
N-[cyano-(3-ethynyl-1-methylpyrazolo[3,4-c]pyridin-4-yl)methyl]formamide;N-[2-[(1R,5S)-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-2-oxoethyl]-2,2,2-trifluoroacetamide;methoxycyclobutane has a molecular weight of 589.62 g/mol, XLogP of 2.22, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[cyano-(3-ethynyl-1-methylpyrazolo[3,4-c]pyridin-4-yl)methyl]formamide;N-[2-[(1R,5S)-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-2-oxoethyl]-2,2,2-trifluoroacetamide;methoxycyclobutane is sourced from PubChem (CID 167521447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).