propan-2-yl 3-[3-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-4-methylphenyl]-2-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;2,2,2-trifluoroacetic acid

C37H43F3N6O5 — CID 146401442

IUPACpropan-2-yl 3-[3-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-4-methylphenyl]-2-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;2,2,2-trifluoroacetic acid
SMILESCc1ccc(-c2c(-c3ccc(N4CCN(C)CC4)cc3)[nH]c3ncc(C(=O)OC(C)C)cc23)cc1NC(=O)/C=C/CN(C)C.O=C(O)C(F)(F)F
InChIInChI=1S/C35H42N6O3.C2HF3O2/c1-23(2)44-35(43)27-20-29-32(26-10-9-24(3)30(21-26)37-31(42)8-7-15-39(4)5)33(38-34(29)36-22-27)25-11-13-28(14-12-25)41-18-16-40(6)17-19-41;3-2(4,5)1(6)7/h7-14,20-23H,15-19H2,1-6H3,(H,36,38)(H,37,42);(H,6,7)/b8-7+;
InChIKeyIKEKTEIRLXSBKE-USRGLUTNSA-N
MW708.78 g/mol
LogP6.21
Rot. Bonds9

About propan-2-yl 3-[3-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-4-methylphenyl]-2-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;2,2,2-trifluoroacetic acid

propan-2-yl 3-[3-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-4-methylphenyl]-2-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;2,2,2-trifluoroacetic acid (PubChem CID 146401442) has the molecular formula C37H43F3N6O5 and a molecular weight of 708.78 g/mol. Its IUPAC name is propan-2-yl 3-[3-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-4-methylphenyl]-2-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Namepropan-2-yl 3-[3-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-4-methylphenyl]-2-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;2,2,2-trifluoroacetic acid
PubChem CID146401442
Molecular FormulaC37H43F3N6O5
Molecular Weight708.78 g/mol
Exact Mass708.32
IUPAC Namepropan-2-yl 3-[3-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-4-methylphenyl]-2-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;2,2,2-trifluoroacetic acid
SMILESCc1ccc(-c2c(-c3ccc(N4CCN(C)CC4)cc3)[nH]c3ncc(C(=O)OC(C)C)cc23)cc1NC(=O)/C=C/CN(C)C.O=C(O)C(F)(F)F
InChIInChI=1S/C35H42N6O3.C2HF3O2/c1-23(2)44-35(43)27-20-29-32(26-10-9-24(3)30(21-26)37-31(42)8-7-15-39(4)5)33(38-34(29)36-22-27)25-11-13-28(14-12-25)41-18-16-40(6)17-19-41;3-2(4,5)1(6)7/h7-14,20-23H,15-19H2,1-6H3,(H,36,38)(H,37,42);(H,6,7)/b8-7+;
InChIKeyIKEKTEIRLXSBKE-USRGLUTNSA-N
XLogP6.21
TPSA131.10 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500708.78
LogP ≤ 56.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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 propan-2-yl 3-[3-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-4-methylphenyl]-2-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;2,2,2-trifluoroacetic acid?
The IUPAC name of propan-2-yl 3-[3-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-4-methylphenyl]-2-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;2,2,2-trifluoroacetic acid (CID 146401442) is propan-2-yl 3-[3-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-4-methylphenyl]-2-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;2,2,2-trifluoroacetic acid.
What is the SMILES notation for propan-2-yl 3-[3-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-4-methylphenyl]-2-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;2,2,2-trifluoroacetic acid?
The canonical SMILES for propan-2-yl 3-[3-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-4-methylphenyl]-2-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;2,2,2-trifluoroacetic acid is Cc1ccc(-c2c(-c3ccc(N4CCN(C)CC4)cc3)[nH]c3ncc(C(=O)OC(C)C)cc23)cc1NC(=O)/C=C/CN(C)C.O=C(O)C(F)(F)F.
What is the InChIKey of propan-2-yl 3-[3-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-4-methylphenyl]-2-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;2,2,2-trifluoroacetic acid?
The InChIKey is IKEKTEIRLXSBKE-USRGLUTNSA-N. The full InChI is InChI=1S/C35H42N6O3.C2HF3O2/c1-23(2)44-35(43)27-20-29-32(26-10-9-24(3)30(21-26)37-31(42)8-7-15-39(4)5)33(38-34(29)36-22-27)25-11-13-28(14-12-25)41-18-16-40(6)17-19-41;3-2(4,5)1(6)7/h7-14,20-23H,15-19H2,1-6H3,(H,36,38)(H,37,42);(H,6,7)/b8-7+;.
What are the key properties of propan-2-yl 3-[3-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-4-methylphenyl]-2-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;2,2,2-trifluoroacetic acid?
propan-2-yl 3-[3-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-4-methylphenyl]-2-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;2,2,2-trifluoroacetic acid has a molecular weight of 708.78 g/mol, XLogP of 6.21, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 3-[3-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-4-methylphenyl]-2-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 146401442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).