N-[cyano-(3-ethynyl-1-methylpyrrolo[2,3-c]pyridin-4-yl)methyl]formamide;ethane;2-methylpropane;2,2,2-trifluoro-N-[2-oxo-2-(3,3,4-trimethylpyrrolidin-1-yl)ethyl]acetamide

C32H49F3N6O3 — CID 167522346

IUPACN-[cyano-(3-ethynyl-1-methylpyrrolo[2,3-c]pyridin-4-yl)methyl]formamide;ethane;2-methylpropane;2,2,2-trifluoro-N-[2-oxo-2-(3,3,4-trimethylpyrrolidin-1-yl)ethyl]acetamide
SMILESC#Cc1cn(C)c2cncc(C(C#N)NC=O)c12.CC.CC.CC(C)C.CC1CN(C(=O)CNC(=O)C(F)(F)F)CC1(C)C
InChIInChI=1S/C13H10N4O.C11H17F3N2O2.C4H10.2C2H6/c1-3-9-7-17(2)12-6-15-5-10(13(9)12)11(4-14)16-8-18;1-7-5-16(6-10(7,2)3)8(17)4-15-9(18)11(12,13)14;1-4(2)3;2*1-2/h1,5-8,11H,2H3,(H,16,18);7H,4-6H2,1-3H3,(H,15,18);4H,1-3H3;2*1-2H3
InChIKeyYIVRVEYAZCPWCO-UHFFFAOYSA-N
MW622.78 g/mol
LogP5.75
Rot. Bonds5

About N-[cyano-(3-ethynyl-1-methylpyrrolo[2,3-c]pyridin-4-yl)methyl]formamide;ethane;2-methylpropane;2,2,2-trifluoro-N-[2-oxo-2-(3,3,4-trimethylpyrrolidin-1-yl)ethyl]acetamide

N-[cyano-(3-ethynyl-1-methylpyrrolo[2,3-c]pyridin-4-yl)methyl]formamide;ethane;2-methylpropane;2,2,2-trifluoro-N-[2-oxo-2-(3,3,4-trimethylpyrrolidin-1-yl)ethyl]acetamide (PubChem CID 167522346) has the molecular formula C32H49F3N6O3 and a molecular weight of 622.78 g/mol. Its IUPAC name is N-[cyano-(3-ethynyl-1-methylpyrrolo[2,3-c]pyridin-4-yl)methyl]formamide;ethane;2-methylpropane;2,2,2-trifluoro-N-[2-oxo-2-(3,3,4-trimethylpyrrolidin-1-yl)ethyl]acetamide.

Molecular Properties

Compound NameN-[cyano-(3-ethynyl-1-methylpyrrolo[2,3-c]pyridin-4-yl)methyl]formamide;ethane;2-methylpropane;2,2,2-trifluoro-N-[2-oxo-2-(3,3,4-trimethylpyrrolidin-1-yl)ethyl]acetamide
PubChem CID167522346
Molecular FormulaC32H49F3N6O3
Molecular Weight622.78 g/mol
Exact Mass622.38
IUPAC NameN-[cyano-(3-ethynyl-1-methylpyrrolo[2,3-c]pyridin-4-yl)methyl]formamide;ethane;2-methylpropane;2,2,2-trifluoro-N-[2-oxo-2-(3,3,4-trimethylpyrrolidin-1-yl)ethyl]acetamide
SMILESC#Cc1cn(C)c2cncc(C(C#N)NC=O)c12.CC.CC.CC(C)C.CC1CN(C(=O)CNC(=O)C(F)(F)F)CC1(C)C
InChIInChI=1S/C13H10N4O.C11H17F3N2O2.C4H10.2C2H6/c1-3-9-7-17(2)12-6-15-5-10(13(9)12)11(4-14)16-8-18;1-7-5-16(6-10(7,2)3)8(17)4-15-9(18)11(12,13)14;1-4(2)3;2*1-2/h1,5-8,11H,2H3,(H,16,18);7H,4-6H2,1-3H3,(H,15,18);4H,1-3H3;2*1-2H3
InChIKeyYIVRVEYAZCPWCO-UHFFFAOYSA-N
XLogP5.75
TPSA120.12 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500622.78
LogP ≤ 55.75
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-(3-ethynyl-1-methylpyrrolo[2,3-c]pyridin-4-yl)methyl]formamide;ethane;2-methylpropane;2,2,2-trifluoro-N-[2-oxo-2-(3,3,4-trimethylpyrrolidin-1-yl)ethyl]acetamide with MolForge

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Related Compounds

2-Methyl-2-[5-[3-[4-[[1-(2-oxo-2-pyrrolidin-1-ylethyl)piperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]pyridin-2-yl]propanenitrile
CID 130337977
2-[5-[3-[5-[[[1-[2-[3-(Dimethylamino)pyrrolidin-1-yl]acetyl]piperidin-4-yl]amino]methyl]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]pyridin-2-yl]-2-methylpropanenitrile
CID 130338017
2-Methyl-2-[5-[3-[5-[[[1-(2-oxo-2-pyrrolidin-1-ylethyl)piperidin-4-yl]amino]methyl]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]pyridin-2-yl]propanenitrile
CID 130338386
2-Methyl-2-[5-[3-[5-[[[1-(2-pyrrolidin-1-ylacetyl)piperidin-4-yl]amino]methyl]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]pyridin-2-yl]propanenitrile
CID 130357888
N-[3-[[2-[3-[[6-(2-cyanopropan-2-yl)-3-pyridinyl]amino]prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-5-yl]methylamino]-6-[3-(dimethylamino)pyrrolidin-1-yl]hexyl]formamide
CID 145356341
2-[5-[3-[5-[2-[1-[2-[3-(Dimethylamino)pyrrolidin-1-yl]acetyl]piperidin-4-yl]ethyl]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-2-pyridinyl]-2-methylpropanenitrile
CID 149050341
2-Methyl-2-[5-[3-[5-[2-[1-(2-oxo-2-pyrrolidin-1-ylethyl)piperidin-4-yl]ethyl]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-2-pyridinyl]propanenitrile
CID 149530058
2-Methyl-2-[5-[3-[5-[2-[1-(2-pyrrolidin-1-ylacetyl)piperidin-4-yl]ethyl]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-2-pyridinyl]propanenitrile
CID 159846464
(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
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

Frequently Asked Questions

What is the IUPAC name of N-[cyano-(3-ethynyl-1-methylpyrrolo[2,3-c]pyridin-4-yl)methyl]formamide;ethane;2-methylpropane;2,2,2-trifluoro-N-[2-oxo-2-(3,3,4-trimethylpyrrolidin-1-yl)ethyl]acetamide?
The IUPAC name of N-[cyano-(3-ethynyl-1-methylpyrrolo[2,3-c]pyridin-4-yl)methyl]formamide;ethane;2-methylpropane;2,2,2-trifluoro-N-[2-oxo-2-(3,3,4-trimethylpyrrolidin-1-yl)ethyl]acetamide (CID 167522346) is N-[cyano-(3-ethynyl-1-methylpyrrolo[2,3-c]pyridin-4-yl)methyl]formamide;ethane;2-methylpropane;2,2,2-trifluoro-N-[2-oxo-2-(3,3,4-trimethylpyrrolidin-1-yl)ethyl]acetamide.
What is the SMILES notation for N-[cyano-(3-ethynyl-1-methylpyrrolo[2,3-c]pyridin-4-yl)methyl]formamide;ethane;2-methylpropane;2,2,2-trifluoro-N-[2-oxo-2-(3,3,4-trimethylpyrrolidin-1-yl)ethyl]acetamide?
The canonical SMILES for N-[cyano-(3-ethynyl-1-methylpyrrolo[2,3-c]pyridin-4-yl)methyl]formamide;ethane;2-methylpropane;2,2,2-trifluoro-N-[2-oxo-2-(3,3,4-trimethylpyrrolidin-1-yl)ethyl]acetamide is C#Cc1cn(C)c2cncc(C(C#N)NC=O)c12.CC.CC.CC(C)C.CC1CN(C(=O)CNC(=O)C(F)(F)F)CC1(C)C.
What is the InChIKey of N-[cyano-(3-ethynyl-1-methylpyrrolo[2,3-c]pyridin-4-yl)methyl]formamide;ethane;2-methylpropane;2,2,2-trifluoro-N-[2-oxo-2-(3,3,4-trimethylpyrrolidin-1-yl)ethyl]acetamide?
The InChIKey is YIVRVEYAZCPWCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10N4O.C11H17F3N2O2.C4H10.2C2H6/c1-3-9-7-17(2)12-6-15-5-10(13(9)12)11(4-14)16-8-18;1-7-5-16(6-10(7,2)3)8(17)4-15-9(18)11(12,13)14;1-4(2)3;2*1-2/h1,5-8,11H,2H3,(H,16,18);7H,4-6H2,1-3H3,(H,15,18);4H,1-3H3;2*1-2H3.
What are the key properties of N-[cyano-(3-ethynyl-1-methylpyrrolo[2,3-c]pyridin-4-yl)methyl]formamide;ethane;2-methylpropane;2,2,2-trifluoro-N-[2-oxo-2-(3,3,4-trimethylpyrrolidin-1-yl)ethyl]acetamide?
N-[cyano-(3-ethynyl-1-methylpyrrolo[2,3-c]pyridin-4-yl)methyl]formamide;ethane;2-methylpropane;2,2,2-trifluoro-N-[2-oxo-2-(3,3,4-trimethylpyrrolidin-1-yl)ethyl]acetamide has a molecular weight of 622.78 g/mol, XLogP of 5.75, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[cyano-(3-ethynyl-1-methylpyrrolo[2,3-c]pyridin-4-yl)methyl]formamide;ethane;2-methylpropane;2,2,2-trifluoro-N-[2-oxo-2-(3,3,4-trimethylpyrrolidin-1-yl)ethyl]acetamide is sourced from PubChem (CID 167522346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).