N-methyl-4-(trifluoromethyl)aniline;N-(6-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)formamide

C21H18F3N5O — CID 153389334

IUPACN-methyl-4-(trifluoromethyl)aniline;N-(6-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)formamide
SMILESCNc1ccc(C(F)(F)F)cc1.O=CNc1c[nH]c2nc(-c3cccnc3)ccc12
InChIInChI=1S/C13H10N4O.C8H8F3N/c18-8-16-12-7-15-13-10(12)3-4-11(17-13)9-2-1-5-14-6-9;1-12-7-4-2-6(3-5-7)8(9,10)11/h1-8H,(H,15,17)(H,16,18);2-5,12H,1H3
InChIKeyXOZIUUCCFPXNQQ-UHFFFAOYSA-N
MW413.40 g/mol
LogP4.94
Rot. Bonds4

About N-methyl-4-(trifluoromethyl)aniline;N-(6-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)formamide

N-methyl-4-(trifluoromethyl)aniline;N-(6-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)formamide (PubChem CID 153389334) has the molecular formula C21H18F3N5O and a molecular weight of 413.40 g/mol. Its IUPAC name is N-methyl-4-(trifluoromethyl)aniline;N-(6-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)formamide.

Molecular Properties

Compound NameN-methyl-4-(trifluoromethyl)aniline;N-(6-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)formamide
PubChem CID153389334
Molecular FormulaC21H18F3N5O
Molecular Weight413.40 g/mol
Exact Mass413.15
IUPAC NameN-methyl-4-(trifluoromethyl)aniline;N-(6-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)formamide
SMILESCNc1ccc(C(F)(F)F)cc1.O=CNc1c[nH]c2nc(-c3cccnc3)ccc12
InChIInChI=1S/C13H10N4O.C8H8F3N/c18-8-16-12-7-15-13-10(12)3-4-11(17-13)9-2-1-5-14-6-9;1-12-7-4-2-6(3-5-7)8(9,10)11/h1-8H,(H,15,17)(H,16,18);2-5,12H,1H3
InChIKeyXOZIUUCCFPXNQQ-UHFFFAOYSA-N
XLogP4.94
TPSA82.70 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.40
LogP ≤ 54.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[6-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]formamide;N-methyl-4-(trifluoromethyl)aniline
CID 153389308
3-(3-formamido-1H-pyrrolo[2,3-b]pyridin-4-yl)benzamide;N-methyl-4-(trifluoromethyl)aniline
CID 153389428
1-[6-[3-(dimethylsulfamoyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-3-[4-(trifluoromethyl)phenyl]urea
CID 146642044
N-[4-methyl-3-[(6-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridin-4-yl)amino]phenyl]-3-(trifluoromethyl)benzamide
CID 138319688
3-pyridin-3-yl-6-(trifluoromethyl)-9H-pyrido[3,4-b]indole
CID 53244604
N-methyl-4-(4-pyridin-3-yl-1,3-thiazol-2-yl)aniline
CID 116965446
3-ethenyl-N-methyl-6-pyridin-3-ylpyridin-2-amine
CID 156715367
4-methyl-2-(3-pyridin-3-yl-1H-pyrazol-5-yl)-6-[4-(trifluoromethyl)phenyl]pyrimidine
CID 141288898
formic acid;2-pyridin-3-yl-5-(trifluoromethyl)phenol
CID 175894605
N-methyl-5-(trifluoromethyl)pyridin-3-amine;pyridine
CID 21221267
N-pyridin-3-yl-2-[6-[3-(trifluoromethyl)phenyl]-2-pyridinyl]propanamide
CID 58484049
2-fluoro-6-pyridin-3-ylpyridine-3-carbaldehyde
CID 131869800

Frequently Asked Questions

What is the IUPAC name of N-methyl-4-(trifluoromethyl)aniline;N-(6-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)formamide?
The IUPAC name of N-methyl-4-(trifluoromethyl)aniline;N-(6-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)formamide (CID 153389334) is N-methyl-4-(trifluoromethyl)aniline;N-(6-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)formamide.
What is the SMILES notation for N-methyl-4-(trifluoromethyl)aniline;N-(6-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)formamide?
The canonical SMILES for N-methyl-4-(trifluoromethyl)aniline;N-(6-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)formamide is CNc1ccc(C(F)(F)F)cc1.O=CNc1c[nH]c2nc(-c3cccnc3)ccc12.
What is the InChIKey of N-methyl-4-(trifluoromethyl)aniline;N-(6-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)formamide?
The InChIKey is XOZIUUCCFPXNQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10N4O.C8H8F3N/c18-8-16-12-7-15-13-10(12)3-4-11(17-13)9-2-1-5-14-6-9;1-12-7-4-2-6(3-5-7)8(9,10)11/h1-8H,(H,15,17)(H,16,18);2-5,12H,1H3.
What are the key properties of N-methyl-4-(trifluoromethyl)aniline;N-(6-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)formamide?
N-methyl-4-(trifluoromethyl)aniline;N-(6-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)formamide has a molecular weight of 413.40 g/mol, XLogP of 4.94, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-4-(trifluoromethyl)aniline;N-(6-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)formamide is sourced from PubChem (CID 153389334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).