N-[cyano-(6-cyano-4-methylpyrazolo[1,5-a]pyridin-3-yl)methyl]formamide;(3R)-1-[(1S,5R)-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3-(1-methylcyclopropyl)oxybutan-1-one;2,2,2-trifluoroacetamide

C29H36F3N7O4 — CID 167521415

IUPACN-[cyano-(6-cyano-4-methylpyrazolo[1,5-a]pyridin-3-yl)methyl]formamide;(3R)-1-[(1S,5R)-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3-(1-methylcyclopropyl)oxybutan-1-one;2,2,2-trifluoroacetamide
SMILESC[C@H](CC(=O)N1C[C@@H]2[C@H](C1)C2(C)C)OC1(C)CC1.Cc1cc(C#N)cn2ncc(C(C#N)NC=O)c12.NC(=O)C(F)(F)F
InChIInChI=1S/C15H25NO2.C12H9N5O.C2H2F3NO/c1-10(18-15(4)5-6-15)7-13(17)16-8-11-12(9-16)14(11,2)3;1-8-2-9(3-13)6-17-12(8)10(5-16-17)11(4-14)15-7-18;3-2(4,5)1(6)7/h10-12H,5-9H2,1-4H3;2,5-7,11H,1H3,(H,15,18);(H2,6,7)/t10-,11-,12+;;/m1../s1
InChIKeyMVVIJVLEFFDMEF-OUOKZVDWSA-N
MW603.65 g/mol
LogP3.31
Rot. Bonds7

About N-[cyano-(6-cyano-4-methylpyrazolo[1,5-a]pyridin-3-yl)methyl]formamide;(3R)-1-[(1S,5R)-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3-(1-methylcyclopropyl)oxybutan-1-one;2,2,2-trifluoroacetamide

N-[cyano-(6-cyano-4-methylpyrazolo[1,5-a]pyridin-3-yl)methyl]formamide;(3R)-1-[(1S,5R)-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3-(1-methylcyclopropyl)oxybutan-1-one;2,2,2-trifluoroacetamide (PubChem CID 167521415) has the molecular formula C29H36F3N7O4 and a molecular weight of 603.65 g/mol. Its IUPAC name is N-[cyano-(6-cyano-4-methylpyrazolo[1,5-a]pyridin-3-yl)methyl]formamide;(3R)-1-[(1S,5R)-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3-(1-methylcyclopropyl)oxybutan-1-one;2,2,2-trifluoroacetamide.

Molecular Properties

Compound NameN-[cyano-(6-cyano-4-methylpyrazolo[1,5-a]pyridin-3-yl)methyl]formamide;(3R)-1-[(1S,5R)-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3-(1-methylcyclopropyl)oxybutan-1-one;2,2,2-trifluoroacetamide
PubChem CID167521415
Molecular FormulaC29H36F3N7O4
Molecular Weight603.65 g/mol
Exact Mass603.28
IUPAC NameN-[cyano-(6-cyano-4-methylpyrazolo[1,5-a]pyridin-3-yl)methyl]formamide;(3R)-1-[(1S,5R)-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3-(1-methylcyclopropyl)oxybutan-1-one;2,2,2-trifluoroacetamide
SMILESC[C@H](CC(=O)N1C[C@@H]2[C@H](C1)C2(C)C)OC1(C)CC1.Cc1cc(C#N)cn2ncc(C(C#N)NC=O)c12.NC(=O)C(F)(F)F
InChIInChI=1S/C15H25NO2.C12H9N5O.C2H2F3NO/c1-10(18-15(4)5-6-15)7-13(17)16-8-11-12(9-16)14(11,2)3;1-8-2-9(3-13)6-17-12(8)10(5-16-17)11(4-14)15-7-18;3-2(4,5)1(6)7/h10-12H,5-9H2,1-4H3;2,5-7,11H,1H3,(H,15,18);(H2,6,7)/t10-,11-,12+;;/m1../s1
InChIKeyMVVIJVLEFFDMEF-OUOKZVDWSA-N
XLogP3.31
TPSA166.61 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500603.65
LogP ≤ 53.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze N-[cyano-(6-cyano-4-methylpyrazolo[1,5-a]pyridin-3-yl)methyl]formamide;(3R)-1-[(1S,5R)-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3-(1-methylcyclopropyl)oxybutan-1-one;2,2,2-trifluoroacetamide with MolForge

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Related Compounds

(1R,2S,5S)-N-[(4-bromopyrazolo[1,5-a]pyridin-3-yl)-cyanomethyl]-3-[(2S,3R)-3-cyclopropyloxy-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
CID 167521484
N-[(4-bromopyrazolo[1,5-a]pyridin-3-yl)-cyanomethyl]formamide;(3R)-1-(6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl)-3-(1-methylcyclopropyl)oxybutan-1-one;2,2,2-trifluoroacetamide
CID 167521498
N-[(4-bromopyrazolo[1,5-a]pyridin-3-yl)-cyanomethyl]formamide;(3R)-1-[(5R)-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3-[(2-methylpropan-2-yl)oxy]butan-1-one;2,2,2-trifluoroacetamide
CID 167521577
N-[(4-bromopyrazolo[1,5-a]pyridin-3-yl)-cyanomethyl]formamide;(3R)-3-[(2-methylpropan-2-yl)oxy]-1-(3,3,4-trimethylpyrrolidin-1-yl)butan-1-one;2,2,2-trifluoroacetamide
CID 167521681
N-[cyano-(6-cyano-4-methylpyrazolo[1,5-a]pyridin-3-yl)methyl]formamide;2-methylpropane;2,2,2-trifluoro-N-[2-oxo-2-[(4R)-3,3,4-trimethylpyrrolidin-1-yl]ethyl]acetamide
CID 167521759
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
(1R,2S,5S)-N-[(4-bromopyrazolo[1,5-a]pyridin-3-yl)-cyanomethyl]-6,6-dimethyl-3-[(2S,3R)-3-[(2-methylpropan-2-yl)oxy]-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide
CID 167521805
N-[cyano-(1-methyl-3-prop-1-ynylpyrazolo[3,4-c]pyridin-4-yl)methyl]formamide;ethane;(3R)-3-methoxy-1-(3,3,4-trimethylpyrrolidin-1-yl)butan-1-one;2,2,2-trifluoroacetamide
CID 167521839
N-[cyano-(4-cyanopyrazolo[1,5-a]pyridin-3-yl)methyl]formamide;2-methylpropane;2,2,2-trifluoro-N-[2-oxo-2-[(4R)-3,3,4-trimethylpyrrolidin-1-yl]ethyl]acetamide
CID 167521887
N-[cyano-(4-ethynylpyrazolo[1,5-a]pyridin-3-yl)methyl]-3-[3-methoxy-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
CID 167521910
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
N-[(4-bromo-6-cyclopropylpyrazolo[1,5-a]pyridin-3-yl)-cyanomethyl]formamide;N-[2-[(1S,5R)-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-2-oxoethyl]-2,2,2-trifluoroacetamide;2-methylpropane
CID 167522033

Frequently Asked Questions

What is the IUPAC name of N-[cyano-(6-cyano-4-methylpyrazolo[1,5-a]pyridin-3-yl)methyl]formamide;(3R)-1-[(1S,5R)-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3-(1-methylcyclopropyl)oxybutan-1-one;2,2,2-trifluoroacetamide?
The IUPAC name of N-[cyano-(6-cyano-4-methylpyrazolo[1,5-a]pyridin-3-yl)methyl]formamide;(3R)-1-[(1S,5R)-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3-(1-methylcyclopropyl)oxybutan-1-one;2,2,2-trifluoroacetamide (CID 167521415) is N-[cyano-(6-cyano-4-methylpyrazolo[1,5-a]pyridin-3-yl)methyl]formamide;(3R)-1-[(1S,5R)-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3-(1-methylcyclopropyl)oxybutan-1-one;2,2,2-trifluoroacetamide.
What is the SMILES notation for N-[cyano-(6-cyano-4-methylpyrazolo[1,5-a]pyridin-3-yl)methyl]formamide;(3R)-1-[(1S,5R)-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3-(1-methylcyclopropyl)oxybutan-1-one;2,2,2-trifluoroacetamide?
The canonical SMILES for N-[cyano-(6-cyano-4-methylpyrazolo[1,5-a]pyridin-3-yl)methyl]formamide;(3R)-1-[(1S,5R)-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3-(1-methylcyclopropyl)oxybutan-1-one;2,2,2-trifluoroacetamide is C[C@H](CC(=O)N1C[C@@H]2[C@H](C1)C2(C)C)OC1(C)CC1.Cc1cc(C#N)cn2ncc(C(C#N)NC=O)c12.NC(=O)C(F)(F)F.
What is the InChIKey of N-[cyano-(6-cyano-4-methylpyrazolo[1,5-a]pyridin-3-yl)methyl]formamide;(3R)-1-[(1S,5R)-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3-(1-methylcyclopropyl)oxybutan-1-one;2,2,2-trifluoroacetamide?
The InChIKey is MVVIJVLEFFDMEF-OUOKZVDWSA-N. The full InChI is InChI=1S/C15H25NO2.C12H9N5O.C2H2F3NO/c1-10(18-15(4)5-6-15)7-13(17)16-8-11-12(9-16)14(11,2)3;1-8-2-9(3-13)6-17-12(8)10(5-16-17)11(4-14)15-7-18;3-2(4,5)1(6)7/h10-12H,5-9H2,1-4H3;2,5-7,11H,1H3,(H,15,18);(H2,6,7)/t10-,11-,12+;;/m1../s1.
What are the key properties of N-[cyano-(6-cyano-4-methylpyrazolo[1,5-a]pyridin-3-yl)methyl]formamide;(3R)-1-[(1S,5R)-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3-(1-methylcyclopropyl)oxybutan-1-one;2,2,2-trifluoroacetamide?
N-[cyano-(6-cyano-4-methylpyrazolo[1,5-a]pyridin-3-yl)methyl]formamide;(3R)-1-[(1S,5R)-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3-(1-methylcyclopropyl)oxybutan-1-one;2,2,2-trifluoroacetamide has a molecular weight of 603.65 g/mol, XLogP of 3.31, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[cyano-(6-cyano-4-methylpyrazolo[1,5-a]pyridin-3-yl)methyl]formamide;(3R)-1-[(1S,5R)-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3-(1-methylcyclopropyl)oxybutan-1-one;2,2,2-trifluoroacetamide is sourced from PubChem (CID 167521415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).