N-[cyano-(4-prop-1-ynylpyrazolo[1,5-a]pyridin-3-yl)methyl]-3-[3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide;methanamine

C29H36F3N7O3 — CID 167521991

IUPACN-[cyano-(4-prop-1-ynylpyrazolo[1,5-a]pyridin-3-yl)methyl]-3-[3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide;methanamine
SMILESCC#Cc1cccn2ncc(C(C#N)NC(=O)C3C4C(CN3C(=O)C(NC(=O)C(F)(F)F)C(C)(C)C)C4(C)C)c12.CN
InChIInChI=1S/C28H31F3N6O3.CH5N/c1-7-9-15-10-8-11-37-20(15)16(13-33-37)18(12-32)34-23(38)21-19-17(27(19,5)6)14-36(21)24(39)22(26(2,3)4)35-25(40)28(29,30)31;1-2/h8,10-11,13,17-19,21-22H,14H2,1-6H3,(H,34,38)(H,35,40);2H2,1H3
InChIKeyWFYBYIXGTAQQNU-UHFFFAOYSA-N
MW587.65 g/mol
LogP2.54
Rot. Bonds5

About N-[cyano-(4-prop-1-ynylpyrazolo[1,5-a]pyridin-3-yl)methyl]-3-[3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide;methanamine

N-[cyano-(4-prop-1-ynylpyrazolo[1,5-a]pyridin-3-yl)methyl]-3-[3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide;methanamine (PubChem CID 167521991) has the molecular formula C29H36F3N7O3 and a molecular weight of 587.65 g/mol. Its IUPAC name is N-[cyano-(4-prop-1-ynylpyrazolo[1,5-a]pyridin-3-yl)methyl]-3-[3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide;methanamine.

Molecular Properties

Compound NameN-[cyano-(4-prop-1-ynylpyrazolo[1,5-a]pyridin-3-yl)methyl]-3-[3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide;methanamine
PubChem CID167521991
Molecular FormulaC29H36F3N7O3
Molecular Weight587.65 g/mol
Exact Mass587.28
IUPAC NameN-[cyano-(4-prop-1-ynylpyrazolo[1,5-a]pyridin-3-yl)methyl]-3-[3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide;methanamine
SMILESCC#Cc1cccn2ncc(C(C#N)NC(=O)C3C4C(CN3C(=O)C(NC(=O)C(F)(F)F)C(C)(C)C)C4(C)C)c12.CN
InChIInChI=1S/C28H31F3N6O3.CH5N/c1-7-9-15-10-8-11-37-20(15)16(13-33-37)18(12-32)34-23(38)21-19-17(27(19,5)6)14-36(21)24(39)22(26(2,3)4)35-25(40)28(29,30)31;1-2/h8,10-11,13,17-19,21-22H,14H2,1-6H3,(H,34,38)(H,35,40);2H2,1H3
InChIKeyWFYBYIXGTAQQNU-UHFFFAOYSA-N
XLogP2.54
TPSA145.62 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500587.65
LogP ≤ 52.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze N-[cyano-(4-prop-1-ynylpyrazolo[1,5-a]pyridin-3-yl)methyl]-3-[3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide;methanamine 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
US11351149, Example 90
CID 163283326
4-[[(3S,4S)-1-(2-cyanoacetyl)-4-methylpyrrolidin-3-yl]amino]-6-(2-fluoro-4-pyridinyl)pyrrolo[1,2-b]pyridazine-3-carboxamide
CID 91937374
4-[[(3S,4S)-1-(1-cyanocyclopropanecarbonyl)-4-ethylpyrrolidin-3-yl]amino]-6-(6-methyl-3-pyridinyl)pyrrolo[1,2-b]pyridazine-3-carboxamide
CID 91937377
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-(2-{(2S,4R)-4-Fluoro-2-[(1R,2S)-2-(2-fluoro-phenyl)-cyclopropylcarbamoyl]-pyrrolidin-1-yl}-2-oxo-ethyl)-5-methyl-1H-pyrazolo[3,4-c]pyridine-3-carboxylic acid amide
CID 90020165
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-[[(2R,5R)-1-[2-[6-(1,1-difluoropropyl)-3,3-dimethyl-2H-pyrrolo[3,2-c]pyridin-1-yl]-2-oxoethyl]-5-methylpiperazin-2-yl]methyl]pyrrolidin-2-one
CID 90232042
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-(1,1-difluoro-2-methylpropyl)-3,3-dimethyl-2H-pyrrolo[3,2-c]pyridin-1-yl]-2-oxoethyl]-5-methylpiperazin-2-yl]methyl]pyrrolidin-2-one
CID 90232182
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

Frequently Asked Questions

What is the IUPAC name of N-[cyano-(4-prop-1-ynylpyrazolo[1,5-a]pyridin-3-yl)methyl]-3-[3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide;methanamine?
The IUPAC name of N-[cyano-(4-prop-1-ynylpyrazolo[1,5-a]pyridin-3-yl)methyl]-3-[3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide;methanamine (CID 167521991) is N-[cyano-(4-prop-1-ynylpyrazolo[1,5-a]pyridin-3-yl)methyl]-3-[3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide;methanamine.
What is the SMILES notation for N-[cyano-(4-prop-1-ynylpyrazolo[1,5-a]pyridin-3-yl)methyl]-3-[3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide;methanamine?
The canonical SMILES for N-[cyano-(4-prop-1-ynylpyrazolo[1,5-a]pyridin-3-yl)methyl]-3-[3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide;methanamine is CC#Cc1cccn2ncc(C(C#N)NC(=O)C3C4C(CN3C(=O)C(NC(=O)C(F)(F)F)C(C)(C)C)C4(C)C)c12.CN.
What is the InChIKey of N-[cyano-(4-prop-1-ynylpyrazolo[1,5-a]pyridin-3-yl)methyl]-3-[3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide;methanamine?
The InChIKey is WFYBYIXGTAQQNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31F3N6O3.CH5N/c1-7-9-15-10-8-11-37-20(15)16(13-33-37)18(12-32)34-23(38)21-19-17(27(19,5)6)14-36(21)24(39)22(26(2,3)4)35-25(40)28(29,30)31;1-2/h8,10-11,13,17-19,21-22H,14H2,1-6H3,(H,34,38)(H,35,40);2H2,1H3.
What are the key properties of N-[cyano-(4-prop-1-ynylpyrazolo[1,5-a]pyridin-3-yl)methyl]-3-[3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide;methanamine?
N-[cyano-(4-prop-1-ynylpyrazolo[1,5-a]pyridin-3-yl)methyl]-3-[3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide;methanamine has a molecular weight of 587.65 g/mol, XLogP of 2.54, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[cyano-(4-prop-1-ynylpyrazolo[1,5-a]pyridin-3-yl)methyl]-3-[3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide;methanamine is sourced from PubChem (CID 167521991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).