N-[5-[5-[(Z,3E)-1-amino-3-(trifluoromethylimino)prop-1-en-2-yl]-4-methyl-2-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-methylphenyl]prop-2-enamide

C33H34F3N7O — CID 156833881

IUPACN-[5-[5-[(Z,3E)-1-amino-3-(trifluoromethylimino)prop-1-en-2-yl]-4-methyl-2-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-methylphenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cc(-c2c(-c3ccc(N4CCN(C)CC4)cc3)[nH]c3ncc(C(=C/N)/C=N/C(F)(F)F)c(C)c23)ccc1C
InChIInChI=1S/C33H34F3N7O/c1-5-28(44)40-27-16-23(7-6-20(27)2)30-29-21(3)26(24(17-37)18-39-33(34,35)36)19-38-32(29)41-31(30)22-8-10-25(11-9-22)43-14-12-42(4)13-15-43/h5-11,16-19H,1,12-15,37H2,2-4H3,(H,38,41)(H,40,44)/b24-17+,39-18+
InChIKeyHCVJUTPWYIWCIH-IMZNTKGPSA-N
MW601.68 g/mol
LogP6.28
Rot. Bonds7

About N-[5-[5-[(Z,3E)-1-amino-3-(trifluoromethylimino)prop-1-en-2-yl]-4-methyl-2-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-methylphenyl]prop-2-enamide

N-[5-[5-[(Z,3E)-1-amino-3-(trifluoromethylimino)prop-1-en-2-yl]-4-methyl-2-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-methylphenyl]prop-2-enamide (PubChem CID 156833881) has the molecular formula C33H34F3N7O and a molecular weight of 601.68 g/mol. Its IUPAC name is N-[5-[5-[(Z,3E)-1-amino-3-(trifluoromethylimino)prop-1-en-2-yl]-4-methyl-2-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-methylphenyl]prop-2-enamide.

Molecular Properties

Compound NameN-[5-[5-[(Z,3E)-1-amino-3-(trifluoromethylimino)prop-1-en-2-yl]-4-methyl-2-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-methylphenyl]prop-2-enamide
PubChem CID156833881
Molecular FormulaC33H34F3N7O
Molecular Weight601.68 g/mol
Exact Mass601.28
IUPAC NameN-[5-[5-[(Z,3E)-1-amino-3-(trifluoromethylimino)prop-1-en-2-yl]-4-methyl-2-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-methylphenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cc(-c2c(-c3ccc(N4CCN(C)CC4)cc3)[nH]c3ncc(C(=C/N)/C=N/C(F)(F)F)c(C)c23)ccc1C
InChIInChI=1S/C33H34F3N7O/c1-5-28(44)40-27-16-23(7-6-20(27)2)30-29-21(3)26(24(17-37)18-39-33(34,35)36)19-38-32(29)41-31(30)22-8-10-25(11-9-22)43-14-12-42(4)13-15-43/h5-11,16-19H,1,12-15,37H2,2-4H3,(H,38,41)(H,40,44)/b24-17+,39-18+
InChIKeyHCVJUTPWYIWCIH-IMZNTKGPSA-N
XLogP6.28
TPSA102.64 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500601.68
LogP ≤ 56.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_G(9)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Related Compounds

N-[5-[5-[(Z)-1-amino-3-(2-methoxyethylimino)prop-1-en-2-yl]-4-methyl-2-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-methylphenyl]prop-2-enamide
CID 156833895
N-[5-[5-[(Z)-1-amino-3-ethyliminoprop-1-en-2-yl]-4-methoxy-2-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-methylphenyl]prop-2-enamide
CID 156833863
N-[5-[5-(1,5-dimethylpyrazol-4-yl)-4-methyl-2-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-methylphenyl]prop-2-enamide;molecular hydrogen
CID 156833860
2-[4-(4-methylpiperazin-1-yl)phenyl]-3-[4-methyl-3-(prop-2-enoylamino)phenyl]-1H-pyrrolo[2,3-b]pyridine-5-carboxylic acid;2,2,2-trifluoroacetic acid
CID 146401483
N-[5-[5-(1-cyclopropylpyrazol-4-yl)-4-methyl-2-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-methylphenyl]prop-2-enamide
CID 156759699
N-[5-[5-[C-[(Z)-2-aminoethenyl]-N-methylcarbonimidoyl]-2-[4-[(3R)-3,4-dimethylpiperazin-1-yl]phenyl]-4-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-methylphenyl]prop-2-enamide;molecular hydrogen
CID 156833939
N-[5-[4-chloro-5-(1-ethylimidazol-4-yl)-2-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-methylphenyl]prop-2-enamide
CID 156759691
N-[5-[5-(1,5-dimethylpyrazol-4-yl)-4-methyl-2-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-3-methoxy-2-methylphenyl]prop-2-enamide
CID 156833988
N-[5-[4-chloro-2-[3-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-methylphenyl]prop-2-enamide
CID 146401406
1-[5-[5-chloro-4-methyl-2-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-methylphenyl]but-3-en-2-one
CID 167602492
propan-2-yl 4-methyl-3-[4-methyl-3-(2-oxobut-3-enyl)phenyl]-2-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate
CID 167675169
N-[5-[2-[4-[(3S)-3,4-dimethylpiperazin-1-yl]phenyl]-4-methyl-5-(1-propan-2-ylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-methylphenyl]prop-2-enamide
CID 156759661

Frequently Asked Questions

What is the IUPAC name of N-[5-[5-[(Z,3E)-1-amino-3-(trifluoromethylimino)prop-1-en-2-yl]-4-methyl-2-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-methylphenyl]prop-2-enamide?
The IUPAC name of N-[5-[5-[(Z,3E)-1-amino-3-(trifluoromethylimino)prop-1-en-2-yl]-4-methyl-2-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-methylphenyl]prop-2-enamide (CID 156833881) is N-[5-[5-[(Z,3E)-1-amino-3-(trifluoromethylimino)prop-1-en-2-yl]-4-methyl-2-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-methylphenyl]prop-2-enamide.
What is the SMILES notation for N-[5-[5-[(Z,3E)-1-amino-3-(trifluoromethylimino)prop-1-en-2-yl]-4-methyl-2-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-methylphenyl]prop-2-enamide?
The canonical SMILES for N-[5-[5-[(Z,3E)-1-amino-3-(trifluoromethylimino)prop-1-en-2-yl]-4-methyl-2-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-methylphenyl]prop-2-enamide is C=CC(=O)Nc1cc(-c2c(-c3ccc(N4CCN(C)CC4)cc3)[nH]c3ncc(C(=C/N)/C=N/C(F)(F)F)c(C)c23)ccc1C.
What is the InChIKey of N-[5-[5-[(Z,3E)-1-amino-3-(trifluoromethylimino)prop-1-en-2-yl]-4-methyl-2-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-methylphenyl]prop-2-enamide?
The InChIKey is HCVJUTPWYIWCIH-IMZNTKGPSA-N. The full InChI is InChI=1S/C33H34F3N7O/c1-5-28(44)40-27-16-23(7-6-20(27)2)30-29-21(3)26(24(17-37)18-39-33(34,35)36)19-38-32(29)41-31(30)22-8-10-25(11-9-22)43-14-12-42(4)13-15-43/h5-11,16-19H,1,12-15,37H2,2-4H3,(H,38,41)(H,40,44)/b24-17+,39-18+.
What are the key properties of N-[5-[5-[(Z,3E)-1-amino-3-(trifluoromethylimino)prop-1-en-2-yl]-4-methyl-2-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-methylphenyl]prop-2-enamide?
N-[5-[5-[(Z,3E)-1-amino-3-(trifluoromethylimino)prop-1-en-2-yl]-4-methyl-2-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-methylphenyl]prop-2-enamide has a molecular weight of 601.68 g/mol, XLogP of 6.28, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[5-[(Z,3E)-1-amino-3-(trifluoromethylimino)prop-1-en-2-yl]-4-methyl-2-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-methylphenyl]prop-2-enamide is sourced from PubChem (CID 156833881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).