propan-2-yl 2-[2-[4-(4-methylpiperazin-1-yl)phenyl]-3-[4-methyl-3-(prop-2-enoylamino)phenyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]acetate;2,2,2-trifluoroacetic acid

C35H38F3N5O5 — CID 146405412

IUPACpropan-2-yl 2-[2-[4-(4-methylpiperazin-1-yl)phenyl]-3-[4-methyl-3-(prop-2-enoylamino)phenyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]acetate;2,2,2-trifluoroacetic acid
SMILESC=CC(=O)Nc1cc(-c2c(-c3ccc(N4CCN(C)CC4)cc3)[nH]c3ncc(CC(=O)OC(C)C)cc23)ccc1C.O=C(O)C(F)(F)F
InChIInChI=1S/C33H37N5O3.C2HF3O2/c1-6-29(39)35-28-19-25(8-7-22(28)4)31-27-17-23(18-30(40)41-21(2)3)20-34-33(27)36-32(31)24-9-11-26(12-10-24)38-15-13-37(5)14-16-38;3-2(4,5)1(6)7/h6-12,17,19-21H,1,13-16,18H2,2-5H3,(H,34,36)(H,35,39);(H,6,7)
InChIKeyFUYSMJPVGDKDDE-UHFFFAOYSA-N
MW665.71 g/mol
LogP6.21
Rot. Bonds8

About propan-2-yl 2-[2-[4-(4-methylpiperazin-1-yl)phenyl]-3-[4-methyl-3-(prop-2-enoylamino)phenyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]acetate;2,2,2-trifluoroacetic acid

propan-2-yl 2-[2-[4-(4-methylpiperazin-1-yl)phenyl]-3-[4-methyl-3-(prop-2-enoylamino)phenyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]acetate;2,2,2-trifluoroacetic acid (PubChem CID 146405412) has the molecular formula C35H38F3N5O5 and a molecular weight of 665.71 g/mol. Its IUPAC name is propan-2-yl 2-[2-[4-(4-methylpiperazin-1-yl)phenyl]-3-[4-methyl-3-(prop-2-enoylamino)phenyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]acetate;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Namepropan-2-yl 2-[2-[4-(4-methylpiperazin-1-yl)phenyl]-3-[4-methyl-3-(prop-2-enoylamino)phenyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]acetate;2,2,2-trifluoroacetic acid
PubChem CID146405412
Molecular FormulaC35H38F3N5O5
Molecular Weight665.71 g/mol
Exact Mass665.28
IUPAC Namepropan-2-yl 2-[2-[4-(4-methylpiperazin-1-yl)phenyl]-3-[4-methyl-3-(prop-2-enoylamino)phenyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]acetate;2,2,2-trifluoroacetic acid
SMILESC=CC(=O)Nc1cc(-c2c(-c3ccc(N4CCN(C)CC4)cc3)[nH]c3ncc(CC(=O)OC(C)C)cc23)ccc1C.O=C(O)C(F)(F)F
InChIInChI=1S/C33H37N5O3.C2HF3O2/c1-6-29(39)35-28-19-25(8-7-22(28)4)31-27-17-23(18-30(40)41-21(2)3)20-34-33(27)36-32(31)24-9-11-26(12-10-24)38-15-13-37(5)14-16-38;3-2(4,5)1(6)7/h6-12,17,19-21H,1,13-16,18H2,2-5H3,(H,34,36)(H,35,39);(H,6,7)
InChIKeyFUYSMJPVGDKDDE-UHFFFAOYSA-N
XLogP6.21
TPSA127.86 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500665.71
LogP ≤ 56.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze propan-2-yl 2-[2-[4-(4-methylpiperazin-1-yl)phenyl]-3-[4-methyl-3-(prop-2-enoylamino)phenyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]acetate;2,2,2-trifluoroacetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-[2-[4-(4-methylpiperazin-1-yl)phenyl]-3-[4-methyl-3-(prop-2-enoylamino)phenyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]acetate;2,2,2-trifluoroacetic acid?
The IUPAC name of propan-2-yl 2-[2-[4-(4-methylpiperazin-1-yl)phenyl]-3-[4-methyl-3-(prop-2-enoylamino)phenyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]acetate;2,2,2-trifluoroacetic acid (CID 146405412) is propan-2-yl 2-[2-[4-(4-methylpiperazin-1-yl)phenyl]-3-[4-methyl-3-(prop-2-enoylamino)phenyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]acetate;2,2,2-trifluoroacetic acid.
What is the SMILES notation for propan-2-yl 2-[2-[4-(4-methylpiperazin-1-yl)phenyl]-3-[4-methyl-3-(prop-2-enoylamino)phenyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]acetate;2,2,2-trifluoroacetic acid?
The canonical SMILES for propan-2-yl 2-[2-[4-(4-methylpiperazin-1-yl)phenyl]-3-[4-methyl-3-(prop-2-enoylamino)phenyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]acetate;2,2,2-trifluoroacetic acid is C=CC(=O)Nc1cc(-c2c(-c3ccc(N4CCN(C)CC4)cc3)[nH]c3ncc(CC(=O)OC(C)C)cc23)ccc1C.O=C(O)C(F)(F)F.
What is the InChIKey of propan-2-yl 2-[2-[4-(4-methylpiperazin-1-yl)phenyl]-3-[4-methyl-3-(prop-2-enoylamino)phenyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]acetate;2,2,2-trifluoroacetic acid?
The InChIKey is FUYSMJPVGDKDDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H37N5O3.C2HF3O2/c1-6-29(39)35-28-19-25(8-7-22(28)4)31-27-17-23(18-30(40)41-21(2)3)20-34-33(27)36-32(31)24-9-11-26(12-10-24)38-15-13-37(5)14-16-38;3-2(4,5)1(6)7/h6-12,17,19-21H,1,13-16,18H2,2-5H3,(H,34,36)(H,35,39);(H,6,7).
What are the key properties of propan-2-yl 2-[2-[4-(4-methylpiperazin-1-yl)phenyl]-3-[4-methyl-3-(prop-2-enoylamino)phenyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]acetate;2,2,2-trifluoroacetic acid?
propan-2-yl 2-[2-[4-(4-methylpiperazin-1-yl)phenyl]-3-[4-methyl-3-(prop-2-enoylamino)phenyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]acetate;2,2,2-trifluoroacetic acid has a molecular weight of 665.71 g/mol, XLogP of 6.21, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 2-[2-[4-(4-methylpiperazin-1-yl)phenyl]-3-[4-methyl-3-(prop-2-enoylamino)phenyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]acetate;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 146405412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).