N-[(3-chloro-1-methylpyrrolo[3,2-c]pyridin-7-yl)-cyanomethyl]formamide;2-methylpropane;2,2,2-trifluoro-N-[2-oxo-2-[(4R)-3,3,4-trimethylpyrrolidin-1-yl]ethyl]acetamide

C26H36ClF3N6O3 — CID 167522401

IUPACN-[(3-chloro-1-methylpyrrolo[3,2-c]pyridin-7-yl)-cyanomethyl]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(Cl)c2cncc(C(C#N)NC=O)c21
InChIInChI=1S/C11H9ClN4O.C11H17F3N2O2.C4H10/c1-16-5-9(12)7-3-14-4-8(11(7)16)10(2-13)15-6-17;1-7-5-16(6-10(7,2)3)8(17)4-15-9(18)11(12,13)14;1-4(2)3/h3-6,10H,1H3,(H,15,17);7H,4-6H2,1-3H3,(H,15,18);4H,1-3H3/t;7-;/m.0./s1
InChIKeyOGVFBTHRNMQZNN-IXSARBFQSA-N
MW573.06 g/mol
LogP4.37
Rot. Bonds5

About N-[(3-chloro-1-methylpyrrolo[3,2-c]pyridin-7-yl)-cyanomethyl]formamide;2-methylpropane;2,2,2-trifluoro-N-[2-oxo-2-[(4R)-3,3,4-trimethylpyrrolidin-1-yl]ethyl]acetamide

N-[(3-chloro-1-methylpyrrolo[3,2-c]pyridin-7-yl)-cyanomethyl]formamide;2-methylpropane;2,2,2-trifluoro-N-[2-oxo-2-[(4R)-3,3,4-trimethylpyrrolidin-1-yl]ethyl]acetamide (PubChem CID 167522401) has the molecular formula C26H36ClF3N6O3 and a molecular weight of 573.06 g/mol. Its IUPAC name is N-[(3-chloro-1-methylpyrrolo[3,2-c]pyridin-7-yl)-cyanomethyl]formamide;2-methylpropane;2,2,2-trifluoro-N-[2-oxo-2-[(4R)-3,3,4-trimethylpyrrolidin-1-yl]ethyl]acetamide.

Molecular Properties

Compound NameN-[(3-chloro-1-methylpyrrolo[3,2-c]pyridin-7-yl)-cyanomethyl]formamide;2-methylpropane;2,2,2-trifluoro-N-[2-oxo-2-[(4R)-3,3,4-trimethylpyrrolidin-1-yl]ethyl]acetamide
PubChem CID167522401
Molecular FormulaC26H36ClF3N6O3
Molecular Weight573.06 g/mol
Exact Mass572.25
IUPAC NameN-[(3-chloro-1-methylpyrrolo[3,2-c]pyridin-7-yl)-cyanomethyl]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(Cl)c2cncc(C(C#N)NC=O)c21
InChIInChI=1S/C11H9ClN4O.C11H17F3N2O2.C4H10/c1-16-5-9(12)7-3-14-4-8(11(7)16)10(2-13)15-6-17;1-7-5-16(6-10(7,2)3)8(17)4-15-9(18)11(12,13)14;1-4(2)3/h3-6,10H,1H3,(H,15,17);7H,4-6H2,1-3H3,(H,15,18);4H,1-3H3/t;7-;/m.0./s1
InChIKeyOGVFBTHRNMQZNN-IXSARBFQSA-N
XLogP4.37
TPSA120.12 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500573.06
LogP ≤ 54.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze N-[(3-chloro-1-methylpyrrolo[3,2-c]pyridin-7-yl)-cyanomethyl]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

(1R,2S,5S)-N-[(3-chloro-1-ethylpyrrolo[3,2-c]pyridin-7-yl)-cyanomethyl]-6,6-dimethyl-3-[(2S,3R)-3-(1-methylcyclopropyl)oxy-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide
CID 167521282
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
(1R,2S)-N-[(3-chloro-1-ethylpyrrolo[3,2-c]pyridin-7-yl)-cyanomethyl]-6,6-dimethyl-3-[(3R)-3-(1-methylcyclopropyl)oxybutanoyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide;2,2,2-trifluoroacetamide
CID 167521643
(2S)-N-[(3-chloro-1-ethylpyrrolo[3,2-c]pyridin-7-yl)-cyanomethyl]-3,4,4-trimethyl-1-[3-(1-methylcyclopropyl)oxypropanoyl]pyrrolidine-2-carboxamide;2,2,2-trifluoroacetamide
CID 167521719
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-(1-methyl-3-prop-1-ynylpyrrolo[2,3-c]pyridin-4-yl)methyl]formamide;ethane;2-methylpropane;2,2,2-trifluoro-N-[2-oxo-2-[(4R)-3,3,4-trimethylpyrrolidin-1-yl]ethyl]acetamide
CID 167521828
(2S,3R)-N-[(3-chloro-1-ethynylpyrrolo[3,2-c]pyridin-7-yl)-cyanomethyl]-3,4,4-trimethyl-1-[2-[(2,2,2-trifluoroacetyl)amino]acetyl]pyrrolidine-2-carboxamide;2-methylpropane
CID 167522230
N-[(4-chloropyrazolo[1,5-a]pyridin-3-yl)-cyanomethyl]formamide;2-methylpropane;2,2,2-trifluoro-N-[2-oxo-2-(3,3,4-trimethylpyrrolidin-1-yl)ethyl]acetamide
CID 167522321
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
(1R,2S)-N-[(3-chloro-1-ethynylpyrrolo[3,2-c]pyridin-7-yl)-cyanomethyl]-6,6-dimethyl-3-[2-[(2,2,2-trifluoroacetyl)amino]acetyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide;2-methylpropane
CID 167522355
N-[cyano-(1,3-dimethylpyrrolo[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 167522385
(2S)-N-[2-(3-chloro-1-ethylpyrrolo[3,2-c]pyridin-7-yl)-1-cyanoethyl]-3-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-3-azatricyclo[3.1.1.01,5]heptane-2-carboxamide
CID 167522465

Frequently Asked Questions

What is the IUPAC name of N-[(3-chloro-1-methylpyrrolo[3,2-c]pyridin-7-yl)-cyanomethyl]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-[(3-chloro-1-methylpyrrolo[3,2-c]pyridin-7-yl)-cyanomethyl]formamide;2-methylpropane;2,2,2-trifluoro-N-[2-oxo-2-[(4R)-3,3,4-trimethylpyrrolidin-1-yl]ethyl]acetamide (CID 167522401) is N-[(3-chloro-1-methylpyrrolo[3,2-c]pyridin-7-yl)-cyanomethyl]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-[(3-chloro-1-methylpyrrolo[3,2-c]pyridin-7-yl)-cyanomethyl]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-[(3-chloro-1-methylpyrrolo[3,2-c]pyridin-7-yl)-cyanomethyl]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(Cl)c2cncc(C(C#N)NC=O)c21.
What is the InChIKey of N-[(3-chloro-1-methylpyrrolo[3,2-c]pyridin-7-yl)-cyanomethyl]formamide;2-methylpropane;2,2,2-trifluoro-N-[2-oxo-2-[(4R)-3,3,4-trimethylpyrrolidin-1-yl]ethyl]acetamide?
The InChIKey is OGVFBTHRNMQZNN-IXSARBFQSA-N. The full InChI is InChI=1S/C11H9ClN4O.C11H17F3N2O2.C4H10/c1-16-5-9(12)7-3-14-4-8(11(7)16)10(2-13)15-6-17;1-7-5-16(6-10(7,2)3)8(17)4-15-9(18)11(12,13)14;1-4(2)3/h3-6,10H,1H3,(H,15,17);7H,4-6H2,1-3H3,(H,15,18);4H,1-3H3/t;7-;/m.0./s1.
What are the key properties of N-[(3-chloro-1-methylpyrrolo[3,2-c]pyridin-7-yl)-cyanomethyl]formamide;2-methylpropane;2,2,2-trifluoro-N-[2-oxo-2-[(4R)-3,3,4-trimethylpyrrolidin-1-yl]ethyl]acetamide?
N-[(3-chloro-1-methylpyrrolo[3,2-c]pyridin-7-yl)-cyanomethyl]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 573.06 g/mol, XLogP of 4.37, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-chloro-1-methylpyrrolo[3,2-c]pyridin-7-yl)-cyanomethyl]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 167522401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).