(2S)-N-[cyano-(3-ethynyl-1-methylpyrazolo[3,4-c]pyridin-4-yl)methyl]-3,4,4-trimethyl-1-[2-[(2,2,2-trifluoroacetyl)amino]acetyl]pyrrolidine-2-carboxamide;methoxycyclopropane

C27H32F3N7O4 — CID 167521214

IUPAC(2S)-N-[cyano-(3-ethynyl-1-methylpyrazolo[3,4-c]pyridin-4-yl)methyl]-3,4,4-trimethyl-1-[2-[(2,2,2-trifluoroacetyl)amino]acetyl]pyrrolidine-2-carboxamide;methoxycyclopropane
SMILESC#Cc1nn(C)c2cncc(C(C#N)NC(=O)[C@@H]3C(C)C(C)(C)CN3C(=O)CNC(=O)C(F)(F)F)c12.COC1CC1
InChIInChI=1S/C23H24F3N7O3.C4H8O/c1-6-14-18-13(8-28-9-16(18)32(5)31-14)15(7-27)30-20(35)19-12(2)22(3,4)11-33(19)17(34)10-29-21(36)23(24,25)26;1-5-4-2-3-4/h1,8-9,12,15,19H,10-11H2,2-5H3,(H,29,36)(H,30,35);4H,2-3H2,1H3/t12?,15?,19-;/m0./s1
InChIKeyVGOKJTRFJGDSTL-BIKREFQBSA-N
MW575.59 g/mol
LogP1.98
Rot. Bonds6

About (2S)-N-[cyano-(3-ethynyl-1-methylpyrazolo[3,4-c]pyridin-4-yl)methyl]-3,4,4-trimethyl-1-[2-[(2,2,2-trifluoroacetyl)amino]acetyl]pyrrolidine-2-carboxamide;methoxycyclopropane

(2S)-N-[cyano-(3-ethynyl-1-methylpyrazolo[3,4-c]pyridin-4-yl)methyl]-3,4,4-trimethyl-1-[2-[(2,2,2-trifluoroacetyl)amino]acetyl]pyrrolidine-2-carboxamide;methoxycyclopropane (PubChem CID 167521214) has the molecular formula C27H32F3N7O4 and a molecular weight of 575.59 g/mol. Its IUPAC name is (2S)-N-[cyano-(3-ethynyl-1-methylpyrazolo[3,4-c]pyridin-4-yl)methyl]-3,4,4-trimethyl-1-[2-[(2,2,2-trifluoroacetyl)amino]acetyl]pyrrolidine-2-carboxamide;methoxycyclopropane.

Molecular Properties

Compound Name(2S)-N-[cyano-(3-ethynyl-1-methylpyrazolo[3,4-c]pyridin-4-yl)methyl]-3,4,4-trimethyl-1-[2-[(2,2,2-trifluoroacetyl)amino]acetyl]pyrrolidine-2-carboxamide;methoxycyclopropane
PubChem CID167521214
Molecular FormulaC27H32F3N7O4
Molecular Weight575.59 g/mol
Exact Mass575.25
IUPAC Name(2S)-N-[cyano-(3-ethynyl-1-methylpyrazolo[3,4-c]pyridin-4-yl)methyl]-3,4,4-trimethyl-1-[2-[(2,2,2-trifluoroacetyl)amino]acetyl]pyrrolidine-2-carboxamide;methoxycyclopropane
SMILESC#Cc1nn(C)c2cncc(C(C#N)NC(=O)[C@@H]3C(C)C(C)(C)CN3C(=O)CNC(=O)C(F)(F)F)c12.COC1CC1
InChIInChI=1S/C23H24F3N7O3.C4H8O/c1-6-14-18-13(8-28-9-16(18)32(5)31-14)15(7-27)30-20(35)19-12(2)22(3,4)11-33(19)17(34)10-29-21(36)23(24,25)26;1-5-4-2-3-4/h1,8-9,12,15,19H,10-11H2,2-5H3,(H,29,36)(H,30,35);4H,2-3H2,1H3/t12?,15?,19-;/m0./s1
InChIKeyVGOKJTRFJGDSTL-BIKREFQBSA-N
XLogP1.98
TPSA142.24 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500575.59
LogP ≤ 51.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (2S)-N-[cyano-(3-ethynyl-1-methylpyrazolo[3,4-c]pyridin-4-yl)methyl]-3,4,4-trimethyl-1-[2-[(2,2,2-trifluoroacetyl)amino]acetyl]pyrrolidine-2-carboxamide;methoxycyclopropane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[cyano-(1-methyl-3-prop-1-ynylpyrazolo[3,4-c]pyridin-4-yl)methyl]formamide;2-methylpropane;2,2,2-trifluoro-N-[2-oxo-2-[(4R)-3,3,4-trimethylpyrrolidin-1-yl]ethyl]acetamide
CID 167521334
N-[cyano-(3-ethynyl-7-methyl-2H-pyrazolo[3,4-c]pyridin-4-yl)methyl]formamide;2-methylpropane;2,2,2-trifluoro-N-[2-oxo-2-[(4R)-3,3,4-trimethylpyrrolidin-1-yl]ethyl]acetamide
CID 167521342
N-[cyano-(3-ethynyl-1-methylpyrazolo[3,4-c]pyridin-4-yl)methyl]formamide;methoxycyclopropane;2,2,2-trifluoro-N-[2-oxo-2-[(4R)-3,3,4-trimethylpyrrolidin-1-yl]ethyl]acetamide
CID 167521362
(1R,2S,5S)-N-[1-cyano-4-(3-ethynyl-1-methylpyrazolo[3,4-c]pyridin-4-yl)butyl]-3-[(2S,3R)-3-methoxy-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
CID 167521385
N-[cyano-(4-ethynylpyrazolo[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
CID 167521433
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
N-[cyano-(3-ethynyl-1-methylpyrazolo[3,4-c]pyridin-4-yl)methyl]formamide;cyclopropane;N-[2-[(5R)-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-2-oxoethyl]-2,2,2-trifluoroacetamide
CID 167521492
2-[[(4S)-8,8-dimethyl-5-[(2S)-2-[(2,2,2-trifluoroacetyl)amino]-2-[1-(trifluoromethyl)cyclopropyl]acetyl]-5-azaspiro[2.5]octane-4-carbonyl]amino]-N-[2-(1-methylpyrazolo[5,4-c]pyridin-3-yl)ethynyl]acetonitrilium
CID 167521525
N-[cyano-(3-ethynyl-1-methylpyrazolo[3,4-c]pyridin-4-yl)methyl]formamide;methoxycyclobutane;2,2,2-trifluoro-N-[2-oxo-2-[(2R,3R)-2,3,4,4-tetramethylpyrrolidin-1-yl]ethyl]acetamide
CID 167521570
N-but-3-yn-2-ylformamide;N-[2-[3-[4-[cyano(formamido)methyl]-3-ethynyl-7-methylpyrazolo[5,4-c]pyridin-1-yl]-3,4-dimethylpyrrolidin-1-yl]-2-oxoethyl]-2,2,2-trifluoroacetamide;ethane;bis(2-methylpropane);2,2,2-trifluoro-N-[2-oxo-2-[(4R)-3,3,4-trimethylpyrrolidin-1-yl]ethyl]acetamide
CID 167521639
N-[cyano-(3-ethynyl-1-methylpyrazolo[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 167521735
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

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[cyano-(3-ethynyl-1-methylpyrazolo[3,4-c]pyridin-4-yl)methyl]-3,4,4-trimethyl-1-[2-[(2,2,2-trifluoroacetyl)amino]acetyl]pyrrolidine-2-carboxamide;methoxycyclopropane?
The IUPAC name of (2S)-N-[cyano-(3-ethynyl-1-methylpyrazolo[3,4-c]pyridin-4-yl)methyl]-3,4,4-trimethyl-1-[2-[(2,2,2-trifluoroacetyl)amino]acetyl]pyrrolidine-2-carboxamide;methoxycyclopropane (CID 167521214) is (2S)-N-[cyano-(3-ethynyl-1-methylpyrazolo[3,4-c]pyridin-4-yl)methyl]-3,4,4-trimethyl-1-[2-[(2,2,2-trifluoroacetyl)amino]acetyl]pyrrolidine-2-carboxamide;methoxycyclopropane.
What is the SMILES notation for (2S)-N-[cyano-(3-ethynyl-1-methylpyrazolo[3,4-c]pyridin-4-yl)methyl]-3,4,4-trimethyl-1-[2-[(2,2,2-trifluoroacetyl)amino]acetyl]pyrrolidine-2-carboxamide;methoxycyclopropane?
The canonical SMILES for (2S)-N-[cyano-(3-ethynyl-1-methylpyrazolo[3,4-c]pyridin-4-yl)methyl]-3,4,4-trimethyl-1-[2-[(2,2,2-trifluoroacetyl)amino]acetyl]pyrrolidine-2-carboxamide;methoxycyclopropane is C#Cc1nn(C)c2cncc(C(C#N)NC(=O)[C@@H]3C(C)C(C)(C)CN3C(=O)CNC(=O)C(F)(F)F)c12.COC1CC1.
What is the InChIKey of (2S)-N-[cyano-(3-ethynyl-1-methylpyrazolo[3,4-c]pyridin-4-yl)methyl]-3,4,4-trimethyl-1-[2-[(2,2,2-trifluoroacetyl)amino]acetyl]pyrrolidine-2-carboxamide;methoxycyclopropane?
The InChIKey is VGOKJTRFJGDSTL-BIKREFQBSA-N. The full InChI is InChI=1S/C23H24F3N7O3.C4H8O/c1-6-14-18-13(8-28-9-16(18)32(5)31-14)15(7-27)30-20(35)19-12(2)22(3,4)11-33(19)17(34)10-29-21(36)23(24,25)26;1-5-4-2-3-4/h1,8-9,12,15,19H,10-11H2,2-5H3,(H,29,36)(H,30,35);4H,2-3H2,1H3/t12?,15?,19-;/m0./s1.
What are the key properties of (2S)-N-[cyano-(3-ethynyl-1-methylpyrazolo[3,4-c]pyridin-4-yl)methyl]-3,4,4-trimethyl-1-[2-[(2,2,2-trifluoroacetyl)amino]acetyl]pyrrolidine-2-carboxamide;methoxycyclopropane?
(2S)-N-[cyano-(3-ethynyl-1-methylpyrazolo[3,4-c]pyridin-4-yl)methyl]-3,4,4-trimethyl-1-[2-[(2,2,2-trifluoroacetyl)amino]acetyl]pyrrolidine-2-carboxamide;methoxycyclopropane has a molecular weight of 575.59 g/mol, XLogP of 1.98, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[cyano-(3-ethynyl-1-methylpyrazolo[3,4-c]pyridin-4-yl)methyl]-3,4,4-trimethyl-1-[2-[(2,2,2-trifluoroacetyl)amino]acetyl]pyrrolidine-2-carboxamide;methoxycyclopropane is sourced from PubChem (CID 167521214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).