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

C27H29F3N6O — CID 153389308

IUPACN-[6-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]formamide;N-methyl-4-(trifluoromethyl)aniline
SMILESCN1CCN(c2ccc(-c3ccc4c(NC=O)c[nH]c4n3)cc2)CC1.CNc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C19H21N5O.C8H8F3N/c1-23-8-10-24(11-9-23)15-4-2-14(3-5-15)17-7-6-16-18(21-13-25)12-20-19(16)22-17;1-12-7-4-2-6(3-5-7)8(9,10)11/h2-7,12-13H,8-11H2,1H3,(H,20,22)(H,21,25);2-5,12H,1H3
InChIKeyGGOFTDCNYNJWNU-UHFFFAOYSA-N
MW510.56 g/mol
LogP5.30
Rot. Bonds5

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

N-[6-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]formamide;N-methyl-4-(trifluoromethyl)aniline (PubChem CID 153389308) has the molecular formula C27H29F3N6O and a molecular weight of 510.56 g/mol. Its IUPAC name is N-[6-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]formamide;N-methyl-4-(trifluoromethyl)aniline.

Molecular Properties

Compound NameN-[6-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]formamide;N-methyl-4-(trifluoromethyl)aniline
PubChem CID153389308
Molecular FormulaC27H29F3N6O
Molecular Weight510.56 g/mol
Exact Mass510.24
IUPAC NameN-[6-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]formamide;N-methyl-4-(trifluoromethyl)aniline
SMILESCN1CCN(c2ccc(-c3ccc4c(NC=O)c[nH]c4n3)cc2)CC1.CNc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C19H21N5O.C8H8F3N/c1-23-8-10-24(11-9-23)15-4-2-14(3-5-15)17-7-6-16-18(21-13-25)12-20-19(16)22-17;1-12-7-4-2-6(3-5-7)8(9,10)11/h2-7,12-13H,8-11H2,1H3,(H,20,22)(H,21,25);2-5,12H,1H3
InChIKeyGGOFTDCNYNJWNU-UHFFFAOYSA-N
XLogP5.30
TPSA76.29 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.56
LogP ≤ 55.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[2-[4-(4-methylpiperazin-1-yl)phenyl]-1H-benzimidazol-4-yl]formamide
CID 56980971
3-iodo-5-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridine
CID 138754280
2-[4-(4-methylpiperazin-1-yl)phenyl]quinolin-6-ol
CID 58362670
3-fluoro-N-methyl-4-[4-[4-(trifluoromethyl)phenyl]-1,4-diazepan-1-yl]aniline
CID 175200901
2-[4-(4-fluorophenyl)piperazin-1-yl]-N-[4-(trifluoromethyl)phenyl]acetamide
CID 4081738
ethane;8-(4-morpholin-4-ylanilino)-4-[4-(trifluoromethyl)phenyl]-2H-2,7-naphthyridin-1-one
CID 143841169
1-[5-methyl-3-(4-piperidin-1-ylphenyl)-1H-pyrazol-4-yl]-3-[4-(trifluoromethyl)phenyl]urea
CID 42687416
4-[5-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]benzoic acid
CID 151646717
3-(2,4-dimethylpyrimidin-5-yl)-5-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridine;formamide
CID 175084816
2-(4-methylpiperazin-1-yl)-N-[4-(trifluoromethyl)phenyl]pyrimidine-4-carboxamide
CID 109302142
N-[4-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]phenyl]formamide
CID 169085664
2-cyclopentyl-N-[4-[5-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]phenyl]acetamide
CID 146274356

Frequently Asked Questions

What is the IUPAC name of N-[6-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]formamide;N-methyl-4-(trifluoromethyl)aniline?
The IUPAC name of N-[6-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]formamide;N-methyl-4-(trifluoromethyl)aniline (CID 153389308) is N-[6-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]formamide;N-methyl-4-(trifluoromethyl)aniline.
What is the SMILES notation for N-[6-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]formamide;N-methyl-4-(trifluoromethyl)aniline?
The canonical SMILES for N-[6-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]formamide;N-methyl-4-(trifluoromethyl)aniline is CN1CCN(c2ccc(-c3ccc4c(NC=O)c[nH]c4n3)cc2)CC1.CNc1ccc(C(F)(F)F)cc1.
What is the InChIKey of N-[6-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]formamide;N-methyl-4-(trifluoromethyl)aniline?
The InChIKey is GGOFTDCNYNJWNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N5O.C8H8F3N/c1-23-8-10-24(11-9-23)15-4-2-14(3-5-15)17-7-6-16-18(21-13-25)12-20-19(16)22-17;1-12-7-4-2-6(3-5-7)8(9,10)11/h2-7,12-13H,8-11H2,1H3,(H,20,22)(H,21,25);2-5,12H,1H3.
What are the key properties of N-[6-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]formamide;N-methyl-4-(trifluoromethyl)aniline?
N-[6-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]formamide;N-methyl-4-(trifluoromethyl)aniline has a molecular weight of 510.56 g/mol, XLogP of 5.30, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]formamide;N-methyl-4-(trifluoromethyl)aniline is sourced from PubChem (CID 153389308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).