N-[5-[5-cyano-2-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-methylphenyl]prop-2-enamide;2,2,2-trifluoroacetic acid

C31H29F3N6O3 — CID 146401436

IUPACN-[5-[5-cyano-2-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-methylphenyl]prop-2-enamide;2,2,2-trifluoroacetic acid
SMILESC=CC(=O)Nc1cc(-c2c(-c3ccc(N4CCN(C)CC4)cc3)[nH]c3ncc(C#N)cc23)ccc1C.O=C(O)C(F)(F)F
InChIInChI=1S/C29H28N6O.C2HF3O2/c1-4-26(36)32-25-16-22(6-5-19(25)2)27-24-15-20(17-30)18-31-29(24)33-28(27)21-7-9-23(10-8-21)35-13-11-34(3)12-14-35;3-2(4,5)1(6)7/h4-10,15-16,18H,1,11-14H2,2-3H3,(H,31,33)(H,32,36);(H,6,7)
InChIKeyCKIJXHWUMNGBDQ-UHFFFAOYSA-N
MW590.61 g/mol
LogP5.59
Rot. Bonds5

About N-[5-[5-cyano-2-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-methylphenyl]prop-2-enamide;2,2,2-trifluoroacetic acid

N-[5-[5-cyano-2-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-methylphenyl]prop-2-enamide;2,2,2-trifluoroacetic acid (PubChem CID 146401436) has the molecular formula C31H29F3N6O3 and a molecular weight of 590.61 g/mol. Its IUPAC name is N-[5-[5-cyano-2-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-methylphenyl]prop-2-enamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-[5-[5-cyano-2-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-methylphenyl]prop-2-enamide;2,2,2-trifluoroacetic acid
PubChem CID146401436
Molecular FormulaC31H29F3N6O3
Molecular Weight590.61 g/mol
Exact Mass590.23
IUPAC NameN-[5-[5-cyano-2-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-methylphenyl]prop-2-enamide;2,2,2-trifluoroacetic acid
SMILESC=CC(=O)Nc1cc(-c2c(-c3ccc(N4CCN(C)CC4)cc3)[nH]c3ncc(C#N)cc23)ccc1C.O=C(O)C(F)(F)F
InChIInChI=1S/C29H28N6O.C2HF3O2/c1-4-26(36)32-25-16-22(6-5-19(25)2)27-24-15-20(17-30)18-31-29(24)33-28(27)21-7-9-23(10-8-21)35-13-11-34(3)12-14-35;3-2(4,5)1(6)7/h4-10,15-16,18H,1,11-14H2,2-3H3,(H,31,33)(H,32,36);(H,6,7)
InChIKeyCKIJXHWUMNGBDQ-UHFFFAOYSA-N
XLogP5.59
TPSA125.35 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500590.61
LogP ≤ 55.59
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': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[5-[5-cyano-2-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-methylphenyl]prop-2-enamide;2,2,2-trifluoroacetic acid?
The IUPAC name of N-[5-[5-cyano-2-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-methylphenyl]prop-2-enamide;2,2,2-trifluoroacetic acid (CID 146401436) is N-[5-[5-cyano-2-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-methylphenyl]prop-2-enamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-[5-[5-cyano-2-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-methylphenyl]prop-2-enamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-[5-[5-cyano-2-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-methylphenyl]prop-2-enamide;2,2,2-trifluoroacetic acid is C=CC(=O)Nc1cc(-c2c(-c3ccc(N4CCN(C)CC4)cc3)[nH]c3ncc(C#N)cc23)ccc1C.O=C(O)C(F)(F)F.
What is the InChIKey of N-[5-[5-cyano-2-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-methylphenyl]prop-2-enamide;2,2,2-trifluoroacetic acid?
The InChIKey is CKIJXHWUMNGBDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28N6O.C2HF3O2/c1-4-26(36)32-25-16-22(6-5-19(25)2)27-24-15-20(17-30)18-31-29(24)33-28(27)21-7-9-23(10-8-21)35-13-11-34(3)12-14-35;3-2(4,5)1(6)7/h4-10,15-16,18H,1,11-14H2,2-3H3,(H,31,33)(H,32,36);(H,6,7).
What are the key properties of N-[5-[5-cyano-2-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-methylphenyl]prop-2-enamide;2,2,2-trifluoroacetic acid?
N-[5-[5-cyano-2-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-methylphenyl]prop-2-enamide;2,2,2-trifluoroacetic acid has a molecular weight of 590.61 g/mol, XLogP of 5.59, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[5-cyano-2-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-methylphenyl]prop-2-enamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 146401436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).