N-[5-[4-methoxy-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

C31H32F3N5O4 — CID 146401495

IUPACN-[5-[4-methoxy-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]c3nccc(OC)c23)ccc1C.O=C(O)C(F)(F)F
InChIInChI=1S/C29H31N5O2.C2HF3O2/c1-5-25(35)31-23-18-21(7-6-19(23)2)26-27-24(36-4)12-13-30-29(27)32-28(26)20-8-10-22(11-9-20)34-16-14-33(3)15-17-34;3-2(4,5)1(6)7/h5-13,18H,1,14-17H2,2-4H3,(H,30,32)(H,31,35);(H,6,7)
InChIKeyVMAJKBZNEAKJOM-UHFFFAOYSA-N
MW595.62 g/mol
LogP5.72
Rot. Bonds6

About N-[5-[4-methoxy-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-[4-methoxy-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 146401495) has the molecular formula C31H32F3N5O4 and a molecular weight of 595.62 g/mol. Its IUPAC name is N-[5-[4-methoxy-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-[4-methoxy-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 CID146401495
Molecular FormulaC31H32F3N5O4
Molecular Weight595.62 g/mol
Exact Mass595.24
IUPAC NameN-[5-[4-methoxy-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]c3nccc(OC)c23)ccc1C.O=C(O)C(F)(F)F
InChIInChI=1S/C29H31N5O2.C2HF3O2/c1-5-25(35)31-23-18-21(7-6-19(23)2)26-27-24(36-4)12-13-30-29(27)32-28(26)20-8-10-22(11-9-20)34-16-14-33(3)15-17-34;3-2(4,5)1(6)7/h5-13,18H,1,14-17H2,2-4H3,(H,30,32)(H,31,35);(H,6,7)
InChIKeyVMAJKBZNEAKJOM-UHFFFAOYSA-N
XLogP5.72
TPSA110.79 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500595.62
LogP ≤ 55.72
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-[4-methoxy-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-[4-methoxy-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 146401495) is N-[5-[4-methoxy-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-[4-methoxy-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-[4-methoxy-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]c3nccc(OC)c23)ccc1C.O=C(O)C(F)(F)F.
What is the InChIKey of N-[5-[4-methoxy-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 VMAJKBZNEAKJOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31N5O2.C2HF3O2/c1-5-25(35)31-23-18-21(7-6-19(23)2)26-27-24(36-4)12-13-30-29(27)32-28(26)20-8-10-22(11-9-20)34-16-14-33(3)15-17-34;3-2(4,5)1(6)7/h5-13,18H,1,14-17H2,2-4H3,(H,30,32)(H,31,35);(H,6,7).
What are the key properties of N-[5-[4-methoxy-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-[4-methoxy-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 595.62 g/mol, XLogP of 5.72, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[4-methoxy-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 146401495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).