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

C33H35F3N6O5 — CID 146405516

IUPACpropan-2-yl 2-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]-3-[4-methyl-3-(prop-2-enoylamino)phenyl]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;2,2,2-trifluoroacetic acid
SMILESC=CC(=O)Nc1cc(-c2c(-c3ccnc(N4CCN(C)CC4)c3)[nH]c3ncc(C(=O)OC(C)C)cc23)ccc1C.O=C(O)C(F)(F)F
InChIInChI=1S/C31H34N6O3.C2HF3O2/c1-6-27(38)34-25-16-21(8-7-20(25)4)28-24-15-23(31(39)40-19(2)3)18-33-30(24)35-29(28)22-9-10-32-26(17-22)37-13-11-36(5)12-14-37;3-2(4,5)1(6)7/h6-10,15-19H,1,11-14H2,2-5H3,(H,33,35)(H,34,38);(H,6,7)
InChIKeyXNNNUCZXYSGSCU-UHFFFAOYSA-N
MW652.67 g/mol
LogP5.68
Rot. Bonds7

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

propan-2-yl 2-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]-3-[4-methyl-3-(prop-2-enoylamino)phenyl]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;2,2,2-trifluoroacetic acid (PubChem CID 146405516) has the molecular formula C33H35F3N6O5 and a molecular weight of 652.67 g/mol. Its IUPAC name is propan-2-yl 2-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]-3-[4-methyl-3-(prop-2-enoylamino)phenyl]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Namepropan-2-yl 2-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]-3-[4-methyl-3-(prop-2-enoylamino)phenyl]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;2,2,2-trifluoroacetic acid
PubChem CID146405516
Molecular FormulaC33H35F3N6O5
Molecular Weight652.67 g/mol
Exact Mass652.26
IUPAC Namepropan-2-yl 2-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]-3-[4-methyl-3-(prop-2-enoylamino)phenyl]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;2,2,2-trifluoroacetic acid
SMILESC=CC(=O)Nc1cc(-c2c(-c3ccnc(N4CCN(C)CC4)c3)[nH]c3ncc(C(=O)OC(C)C)cc23)ccc1C.O=C(O)C(F)(F)F
InChIInChI=1S/C31H34N6O3.C2HF3O2/c1-6-27(38)34-25-16-21(8-7-20(25)4)28-24-15-23(31(39)40-19(2)3)18-33-30(24)35-29(28)22-9-10-32-26(17-22)37-13-11-36(5)12-14-37;3-2(4,5)1(6)7/h6-10,15-19H,1,11-14H2,2-5H3,(H,33,35)(H,34,38);(H,6,7)
InChIKeyXNNNUCZXYSGSCU-UHFFFAOYSA-N
XLogP5.68
TPSA140.75 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500652.67
LogP ≤ 55.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]-3-[4-methyl-3-(prop-2-enoylamino)phenyl]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;2,2,2-trifluoroacetic acid?
The IUPAC name of propan-2-yl 2-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]-3-[4-methyl-3-(prop-2-enoylamino)phenyl]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;2,2,2-trifluoroacetic acid (CID 146405516) is propan-2-yl 2-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]-3-[4-methyl-3-(prop-2-enoylamino)phenyl]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;2,2,2-trifluoroacetic acid.
What is the SMILES notation for propan-2-yl 2-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]-3-[4-methyl-3-(prop-2-enoylamino)phenyl]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;2,2,2-trifluoroacetic acid?
The canonical SMILES for propan-2-yl 2-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]-3-[4-methyl-3-(prop-2-enoylamino)phenyl]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;2,2,2-trifluoroacetic acid is C=CC(=O)Nc1cc(-c2c(-c3ccnc(N4CCN(C)CC4)c3)[nH]c3ncc(C(=O)OC(C)C)cc23)ccc1C.O=C(O)C(F)(F)F.
What is the InChIKey of propan-2-yl 2-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]-3-[4-methyl-3-(prop-2-enoylamino)phenyl]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;2,2,2-trifluoroacetic acid?
The InChIKey is XNNNUCZXYSGSCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34N6O3.C2HF3O2/c1-6-27(38)34-25-16-21(8-7-20(25)4)28-24-15-23(31(39)40-19(2)3)18-33-30(24)35-29(28)22-9-10-32-26(17-22)37-13-11-36(5)12-14-37;3-2(4,5)1(6)7/h6-10,15-19H,1,11-14H2,2-5H3,(H,33,35)(H,34,38);(H,6,7).
What are the key properties of propan-2-yl 2-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]-3-[4-methyl-3-(prop-2-enoylamino)phenyl]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;2,2,2-trifluoroacetic acid?
propan-2-yl 2-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]-3-[4-methyl-3-(prop-2-enoylamino)phenyl]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;2,2,2-trifluoroacetic acid has a molecular weight of 652.67 g/mol, XLogP of 5.68, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 2-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]-3-[4-methyl-3-(prop-2-enoylamino)phenyl]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 146405516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).