N-[cyano-(4-ethynylpyrazolo[1,5-a]pyridin-3-yl)methyl]formamide;N-[2-(6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl)-2-oxoethyl]-2,2,2-trifluoroacetamide;2-methylpropane

C27H33F3N6O3 — CID 167521775

IUPACN-[cyano-(4-ethynylpyrazolo[1,5-a]pyridin-3-yl)methyl]formamide;N-[2-(6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl)-2-oxoethyl]-2,2,2-trifluoroacetamide;2-methylpropane
SMILESC#Cc1cccn2ncc(C(C#N)NC=O)c12.CC(C)C.CC1(C)C2CN(C(=O)CNC(=O)C(F)(F)F)CC21
InChIInChI=1S/C12H8N4O.C11H15F3N2O2.C4H10/c1-2-9-4-3-5-16-12(9)10(7-15-16)11(6-13)14-8-17;1-10(2)6-4-16(5-7(6)10)8(17)3-15-9(18)11(12,13)14;1-4(2)3/h1,3-5,7-8,11H,(H,14,17);6-7H,3-5H2,1-2H3,(H,15,18);4H,1-3H3
InChIKeyWROUSGHMVXKHHN-UHFFFAOYSA-N
MW546.59 g/mol
LogP3.07
Rot. Bonds5

About N-[cyano-(4-ethynylpyrazolo[1,5-a]pyridin-3-yl)methyl]formamide;N-[2-(6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl)-2-oxoethyl]-2,2,2-trifluoroacetamide;2-methylpropane

N-[cyano-(4-ethynylpyrazolo[1,5-a]pyridin-3-yl)methyl]formamide;N-[2-(6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl)-2-oxoethyl]-2,2,2-trifluoroacetamide;2-methylpropane (PubChem CID 167521775) has the molecular formula C27H33F3N6O3 and a molecular weight of 546.59 g/mol. Its IUPAC name is N-[cyano-(4-ethynylpyrazolo[1,5-a]pyridin-3-yl)methyl]formamide;N-[2-(6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl)-2-oxoethyl]-2,2,2-trifluoroacetamide;2-methylpropane.

Molecular Properties

Compound NameN-[cyano-(4-ethynylpyrazolo[1,5-a]pyridin-3-yl)methyl]formamide;N-[2-(6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl)-2-oxoethyl]-2,2,2-trifluoroacetamide;2-methylpropane
PubChem CID167521775
Molecular FormulaC27H33F3N6O3
Molecular Weight546.59 g/mol
Exact Mass546.26
IUPAC NameN-[cyano-(4-ethynylpyrazolo[1,5-a]pyridin-3-yl)methyl]formamide;N-[2-(6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl)-2-oxoethyl]-2,2,2-trifluoroacetamide;2-methylpropane
SMILESC#Cc1cccn2ncc(C(C#N)NC=O)c12.CC(C)C.CC1(C)C2CN(C(=O)CNC(=O)C(F)(F)F)CC21
InChIInChI=1S/C12H8N4O.C11H15F3N2O2.C4H10/c1-2-9-4-3-5-16-12(9)10(7-15-16)11(6-13)14-8-17;1-10(2)6-4-16(5-7(6)10)8(17)3-15-9(18)11(12,13)14;1-4(2)3/h1,3-5,7-8,11H,(H,14,17);6-7H,3-5H2,1-2H3,(H,15,18);4H,1-3H3
InChIKeyWROUSGHMVXKHHN-UHFFFAOYSA-N
XLogP3.07
TPSA119.60 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500546.59
LogP ≤ 53.07
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'}

Analyze N-[cyano-(4-ethynylpyrazolo[1,5-a]pyridin-3-yl)methyl]formamide;N-[2-(6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl)-2-oxoethyl]-2,2,2-trifluoroacetamide;2-methylpropane with MolForge

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Related Compounds

1-(6-benzyl-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl)-2-[(2R,5R)-2-[(4-fluoropyrazol-1-yl)methyl]-5-methylpiperazin-1-yl]ethanone
CID 90232067
1-(6-benzyl-3,3-dimethyl-2H-pyrrolo[3,2-c]pyridin-1-yl)-2-[(2R,5R)-5-methyl-2-(pyrazol-1-ylmethyl)piperazin-1-yl]ethanone
CID 70980290
1-(6-benzyl-3,3-dimethyl-2H-pyrrolo[3,2-c]pyridin-1-yl)-2-[(2R,5R)-2-[(4-fluoropyrazol-1-yl)methyl]-5-methylpiperazin-1-yl]ethanone
CID 90232024
1-[3,3-dimethyl-6-(pyrazol-1-ylmethyl)-2H-pyrrolo[3,2-c]pyridin-1-yl]-2-[(2S,5R)-2-ethyl-5-methylpiperazin-1-yl]ethanone
CID 90232109
1-[3,3-dimethyl-6-(1-methylpyrazol-4-yl)-2H-pyrrolo[3,2-c]pyridin-1-yl]-2-[(2R,5R)-2-(methoxymethyl)-5-methylpiperazin-1-yl]ethanone
CID 90232126
1-[[(2R,5R)-1-[2-[6-[cyclopropyl(difluoro)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-c]pyridin-1-yl]-2-oxoethyl]-5-methylpiperazin-2-yl]methyl]pyrrolidin-2-one
CID 90232456
1-(6-benzyl-3,3-dimethyl-2H-pyrrolo[3,2-c]pyridin-1-yl)-2-[(2R,5R)-5-methyl-2-[(4-methylpyrazol-1-yl)methyl]piperazin-1-yl]ethanone
CID 90232209
N-({2-Benzyl-1H,2H,3H,4H-pyrrolo[1,2-A]pyrazin-3-YL}methyl)-2-[5-methyl-3-(trifluoromethyl)-1H-pyrazol-1-YL]acetamide
CID 91909800
US20240083900, Example 89
CID 163301796
77 N-isopropyl-N-(pyrazolo[1,5-a]pyridin-5-ylmethyl)-2-((4-(1-(trifluoromethyl)cyclopropyl)phenyl)amino)acetamide
CID 170752843
2-(3-methylpyrazol-1-yl)-N-[(4S)-2-[2-(trifluoromethyl)-4-pyridinyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-4-yl]acetamide
CID 177049859
1-[3,3-Dimethyl-6-(Phenylmethyl)-2~{h}-Pyrrolo[3,2-C]pyridin-1-Yl]-2-[(2~{r},5~{r})-5-Methyl-2-[(4-Methylpyrazol-1-Yl)methyl]piperazin-4-Ium-1-Yl]ethanone
CID 126970790

Frequently Asked Questions

What is the IUPAC name of N-[cyano-(4-ethynylpyrazolo[1,5-a]pyridin-3-yl)methyl]formamide;N-[2-(6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl)-2-oxoethyl]-2,2,2-trifluoroacetamide;2-methylpropane?
The IUPAC name of N-[cyano-(4-ethynylpyrazolo[1,5-a]pyridin-3-yl)methyl]formamide;N-[2-(6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl)-2-oxoethyl]-2,2,2-trifluoroacetamide;2-methylpropane (CID 167521775) is N-[cyano-(4-ethynylpyrazolo[1,5-a]pyridin-3-yl)methyl]formamide;N-[2-(6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl)-2-oxoethyl]-2,2,2-trifluoroacetamide;2-methylpropane.
What is the SMILES notation for N-[cyano-(4-ethynylpyrazolo[1,5-a]pyridin-3-yl)methyl]formamide;N-[2-(6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl)-2-oxoethyl]-2,2,2-trifluoroacetamide;2-methylpropane?
The canonical SMILES for N-[cyano-(4-ethynylpyrazolo[1,5-a]pyridin-3-yl)methyl]formamide;N-[2-(6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl)-2-oxoethyl]-2,2,2-trifluoroacetamide;2-methylpropane is C#Cc1cccn2ncc(C(C#N)NC=O)c12.CC(C)C.CC1(C)C2CN(C(=O)CNC(=O)C(F)(F)F)CC21.
What is the InChIKey of N-[cyano-(4-ethynylpyrazolo[1,5-a]pyridin-3-yl)methyl]formamide;N-[2-(6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl)-2-oxoethyl]-2,2,2-trifluoroacetamide;2-methylpropane?
The InChIKey is WROUSGHMVXKHHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8N4O.C11H15F3N2O2.C4H10/c1-2-9-4-3-5-16-12(9)10(7-15-16)11(6-13)14-8-17;1-10(2)6-4-16(5-7(6)10)8(17)3-15-9(18)11(12,13)14;1-4(2)3/h1,3-5,7-8,11H,(H,14,17);6-7H,3-5H2,1-2H3,(H,15,18);4H,1-3H3.
What are the key properties of N-[cyano-(4-ethynylpyrazolo[1,5-a]pyridin-3-yl)methyl]formamide;N-[2-(6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl)-2-oxoethyl]-2,2,2-trifluoroacetamide;2-methylpropane?
N-[cyano-(4-ethynylpyrazolo[1,5-a]pyridin-3-yl)methyl]formamide;N-[2-(6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl)-2-oxoethyl]-2,2,2-trifluoroacetamide;2-methylpropane has a molecular weight of 546.59 g/mol, XLogP of 3.07, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[cyano-(4-ethynylpyrazolo[1,5-a]pyridin-3-yl)methyl]formamide;N-[2-(6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl)-2-oxoethyl]-2,2,2-trifluoroacetamide;2-methylpropane is sourced from PubChem (CID 167521775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).