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

C38H37F3N6O4 — CID 146401357

IUPACN-benzyl-2-[4-(4-methylpiperazin-1-yl)phenyl]-3-[4-methyl-3-(prop-2-enoylamino)phenyl]-1H-pyrrolo[2,3-b]pyridine-5-carboxamide;2,2,2-trifluoroacetic acid
SMILESC=CC(=O)Nc1cc(-c2c(-c3ccc(N4CCN(C)CC4)cc3)[nH]c3ncc(C(=O)NCc4ccccc4)cc23)ccc1C.O=C(O)C(F)(F)F
InChIInChI=1S/C36H36N6O2.C2HF3O2/c1-4-32(43)39-31-21-27(11-10-24(31)2)33-30-20-28(36(44)38-22-25-8-6-5-7-9-25)23-37-35(30)40-34(33)26-12-14-29(15-13-26)42-18-16-41(3)17-19-42;3-2(4,5)1(6)7/h4-15,20-21,23H,1,16-19,22H2,2-3H3,(H,37,40)(H,38,44)(H,39,43);(H,6,7)
InChIKeyFIWQDOCNBKFLEE-UHFFFAOYSA-N
MW698.75 g/mol
LogP6.64
Rot. Bonds8

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

N-benzyl-2-[4-(4-methylpiperazin-1-yl)phenyl]-3-[4-methyl-3-(prop-2-enoylamino)phenyl]-1H-pyrrolo[2,3-b]pyridine-5-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 146401357) has the molecular formula C38H37F3N6O4 and a molecular weight of 698.75 g/mol. Its IUPAC name is N-benzyl-2-[4-(4-methylpiperazin-1-yl)phenyl]-3-[4-methyl-3-(prop-2-enoylamino)phenyl]-1H-pyrrolo[2,3-b]pyridine-5-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-benzyl-2-[4-(4-methylpiperazin-1-yl)phenyl]-3-[4-methyl-3-(prop-2-enoylamino)phenyl]-1H-pyrrolo[2,3-b]pyridine-5-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID146401357
Molecular FormulaC38H37F3N6O4
Molecular Weight698.75 g/mol
Exact Mass698.28
IUPAC NameN-benzyl-2-[4-(4-methylpiperazin-1-yl)phenyl]-3-[4-methyl-3-(prop-2-enoylamino)phenyl]-1H-pyrrolo[2,3-b]pyridine-5-carboxamide;2,2,2-trifluoroacetic acid
SMILESC=CC(=O)Nc1cc(-c2c(-c3ccc(N4CCN(C)CC4)cc3)[nH]c3ncc(C(=O)NCc4ccccc4)cc23)ccc1C.O=C(O)C(F)(F)F
InChIInChI=1S/C36H36N6O2.C2HF3O2/c1-4-32(43)39-31-21-27(11-10-24(31)2)33-30-20-28(36(44)38-22-25-8-6-5-7-9-25)23-37-35(30)40-34(33)26-12-14-29(15-13-26)42-18-16-41(3)17-19-42;3-2(4,5)1(6)7/h4-15,20-21,23H,1,16-19,22H2,2-3H3,(H,37,40)(H,38,44)(H,39,43);(H,6,7)
InChIKeyFIWQDOCNBKFLEE-UHFFFAOYSA-N
XLogP6.64
TPSA130.66 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500698.75
LogP ≤ 56.64
H-Bond Donors ≤ 54
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-benzyl-2-[4-(4-methylpiperazin-1-yl)phenyl]-3-[4-methyl-3-(prop-2-enoylamino)phenyl]-1H-pyrrolo[2,3-b]pyridine-5-carboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of N-benzyl-2-[4-(4-methylpiperazin-1-yl)phenyl]-3-[4-methyl-3-(prop-2-enoylamino)phenyl]-1H-pyrrolo[2,3-b]pyridine-5-carboxamide;2,2,2-trifluoroacetic acid (CID 146401357) is N-benzyl-2-[4-(4-methylpiperazin-1-yl)phenyl]-3-[4-methyl-3-(prop-2-enoylamino)phenyl]-1H-pyrrolo[2,3-b]pyridine-5-carboxamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-benzyl-2-[4-(4-methylpiperazin-1-yl)phenyl]-3-[4-methyl-3-(prop-2-enoylamino)phenyl]-1H-pyrrolo[2,3-b]pyridine-5-carboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-benzyl-2-[4-(4-methylpiperazin-1-yl)phenyl]-3-[4-methyl-3-(prop-2-enoylamino)phenyl]-1H-pyrrolo[2,3-b]pyridine-5-carboxamide;2,2,2-trifluoroacetic acid is C=CC(=O)Nc1cc(-c2c(-c3ccc(N4CCN(C)CC4)cc3)[nH]c3ncc(C(=O)NCc4ccccc4)cc23)ccc1C.O=C(O)C(F)(F)F.
What is the InChIKey of N-benzyl-2-[4-(4-methylpiperazin-1-yl)phenyl]-3-[4-methyl-3-(prop-2-enoylamino)phenyl]-1H-pyrrolo[2,3-b]pyridine-5-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is FIWQDOCNBKFLEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H36N6O2.C2HF3O2/c1-4-32(43)39-31-21-27(11-10-24(31)2)33-30-20-28(36(44)38-22-25-8-6-5-7-9-25)23-37-35(30)40-34(33)26-12-14-29(15-13-26)42-18-16-41(3)17-19-42;3-2(4,5)1(6)7/h4-15,20-21,23H,1,16-19,22H2,2-3H3,(H,37,40)(H,38,44)(H,39,43);(H,6,7).
What are the key properties of N-benzyl-2-[4-(4-methylpiperazin-1-yl)phenyl]-3-[4-methyl-3-(prop-2-enoylamino)phenyl]-1H-pyrrolo[2,3-b]pyridine-5-carboxamide;2,2,2-trifluoroacetic acid?
N-benzyl-2-[4-(4-methylpiperazin-1-yl)phenyl]-3-[4-methyl-3-(prop-2-enoylamino)phenyl]-1H-pyrrolo[2,3-b]pyridine-5-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 698.75 g/mol, XLogP of 6.64, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2-[4-(4-methylpiperazin-1-yl)phenyl]-3-[4-methyl-3-(prop-2-enoylamino)phenyl]-1H-pyrrolo[2,3-b]pyridine-5-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 146401357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).