N-[cyano-(3-cyclopropyl-1-methylpyrrolo[2,3-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

C29H41F3N6O3 — CID 167521598

IUPACN-[cyano-(3-cyclopropyl-1-methylpyrrolo[2,3-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
SMILESCC(C)C.C[C@H]1CN(C(=O)CNC(=O)C(F)(F)F)CC1(C)C.Cn1cc(C2CC2)c2c(C(C#N)NC=O)cncc21
InChIInChI=1S/C14H14N4O.C11H17F3N2O2.C4H10/c1-18-7-11(9-2-3-9)14-10(5-16-6-13(14)18)12(4-15)17-8-19;1-7-5-16(6-10(7,2)3)8(17)4-15-9(18)11(12,13)14;1-4(2)3/h5-9,12H,2-3H2,1H3,(H,17,19);7H,4-6H2,1-3H3,(H,15,18);4H,1-3H3/t;7-;/m.0./s1
InChIKeyLOYORIYRLKGKSY-IXSARBFQSA-N
MW578.68 g/mol
LogP4.59
Rot. Bonds6

About N-[cyano-(3-cyclopropyl-1-methylpyrrolo[2,3-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

N-[cyano-(3-cyclopropyl-1-methylpyrrolo[2,3-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 (PubChem CID 167521598) has the molecular formula C29H41F3N6O3 and a molecular weight of 578.68 g/mol. Its IUPAC name is N-[cyano-(3-cyclopropyl-1-methylpyrrolo[2,3-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.

Molecular Properties

Compound NameN-[cyano-(3-cyclopropyl-1-methylpyrrolo[2,3-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
PubChem CID167521598
Molecular FormulaC29H41F3N6O3
Molecular Weight578.68 g/mol
Exact Mass578.32
IUPAC NameN-[cyano-(3-cyclopropyl-1-methylpyrrolo[2,3-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
SMILESCC(C)C.C[C@H]1CN(C(=O)CNC(=O)C(F)(F)F)CC1(C)C.Cn1cc(C2CC2)c2c(C(C#N)NC=O)cncc21
InChIInChI=1S/C14H14N4O.C11H17F3N2O2.C4H10/c1-18-7-11(9-2-3-9)14-10(5-16-6-13(14)18)12(4-15)17-8-19;1-7-5-16(6-10(7,2)3)8(17)4-15-9(18)11(12,13)14;1-4(2)3/h5-9,12H,2-3H2,1H3,(H,17,19);7H,4-6H2,1-3H3,(H,15,18);4H,1-3H3/t;7-;/m.0./s1
InChIKeyLOYORIYRLKGKSY-IXSARBFQSA-N
XLogP4.59
TPSA120.12 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500578.68
LogP ≤ 54.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze N-[cyano-(3-cyclopropyl-1-methylpyrrolo[2,3-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 with MolForge

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Related Compounds

1-[[(2R,5R)-1-[2-[6-(2-cyclopropyl-1,1-difluoroethyl)-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]-2-oxoethyl]-5-methylpiperazin-2-yl]methyl]pyrrolidin-2-one
CID 90232070
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
3-fluoro-N,6-dimethyl-6-[4-methyl-3-[[(3R)-1-[(1S)-1-piperidin-4-ylethyl]pyrrolidin-3-yl]methyl]pyrrolo[2,3-c]pyridin-1-yl]-N-propan-2-ylcyclohexa-2,4-diene-1-carboxamide
CID 167204334
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
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
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
(1R,2S,5S)-N-[cyano-(1-methylpyrrolo[3,2-c]pyridin-7-yl)methyl]-3-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
CID 167521656
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

Frequently Asked Questions

What is the IUPAC name of N-[cyano-(3-cyclopropyl-1-methylpyrrolo[2,3-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?
The IUPAC name of N-[cyano-(3-cyclopropyl-1-methylpyrrolo[2,3-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 167521598) is N-[cyano-(3-cyclopropyl-1-methylpyrrolo[2,3-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.
What is the SMILES notation for N-[cyano-(3-cyclopropyl-1-methylpyrrolo[2,3-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?
The canonical SMILES for N-[cyano-(3-cyclopropyl-1-methylpyrrolo[2,3-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 is CC(C)C.C[C@H]1CN(C(=O)CNC(=O)C(F)(F)F)CC1(C)C.Cn1cc(C2CC2)c2c(C(C#N)NC=O)cncc21.
What is the InChIKey of N-[cyano-(3-cyclopropyl-1-methylpyrrolo[2,3-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?
The InChIKey is LOYORIYRLKGKSY-IXSARBFQSA-N. The full InChI is InChI=1S/C14H14N4O.C11H17F3N2O2.C4H10/c1-18-7-11(9-2-3-9)14-10(5-16-6-13(14)18)12(4-15)17-8-19;1-7-5-16(6-10(7,2)3)8(17)4-15-9(18)11(12,13)14;1-4(2)3/h5-9,12H,2-3H2,1H3,(H,17,19);7H,4-6H2,1-3H3,(H,15,18);4H,1-3H3/t;7-;/m.0./s1.
What are the key properties of N-[cyano-(3-cyclopropyl-1-methylpyrrolo[2,3-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?
N-[cyano-(3-cyclopropyl-1-methylpyrrolo[2,3-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 has a molecular weight of 578.68 g/mol, XLogP of 4.59, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[cyano-(3-cyclopropyl-1-methylpyrrolo[2,3-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 is sourced from PubChem (CID 167521598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).