N-[3-(dimethylamino)propyl]-3-[4-fluoro-3-[2-oxo-2-[4-(5-phenyl-1H-pyrazol-4-yl)piperazin-1-yl]acetyl]-1H-pyrrolo[2,3-c]pyridin-7-yl]-1H-pyrazole-5-carboxamide;2,2,2-trifluoroacetic acid

C33H34F4N10O5 — CID 158094546

IUPACN-[3-(dimethylamino)propyl]-3-[4-fluoro-3-[2-oxo-2-[4-(5-phenyl-1H-pyrazol-4-yl)piperazin-1-yl]acetyl]-1H-pyrrolo[2,3-c]pyridin-7-yl]-1H-pyrazole-5-carboxamide;2,2,2-trifluoroacetic acid
SMILESCN(C)CCCNC(=O)c1cc(-c2ncc(F)c3c(C(=O)C(=O)N4CCN(c5cn[nH]c5-c5ccccc5)CC4)c[nH]c23)n[nH]1.O=C(O)C(F)(F)F
InChIInChI=1S/C31H33FN10O3.C2HF3O2/c1-40(2)10-6-9-33-30(44)23-15-22(37-38-23)27-28-25(21(32)17-35-27)20(16-34-28)29(43)31(45)42-13-11-41(12-14-42)24-18-36-39-26(24)19-7-4-3-5-8-19;3-2(4,5)1(6)7/h3-5,7-8,15-18,34H,6,9-14H2,1-2H3,(H,33,44)(H,36,39)(H,37,38);(H,6,7)
InChIKeyFOMXSQNMPULICS-UHFFFAOYSA-N
MW726.69 g/mol
LogP3.33
Rot. Bonds10

About N-[3-(dimethylamino)propyl]-3-[4-fluoro-3-[2-oxo-2-[4-(5-phenyl-1H-pyrazol-4-yl)piperazin-1-yl]acetyl]-1H-pyrrolo[2,3-c]pyridin-7-yl]-1H-pyrazole-5-carboxamide;2,2,2-trifluoroacetic acid

N-[3-(dimethylamino)propyl]-3-[4-fluoro-3-[2-oxo-2-[4-(5-phenyl-1H-pyrazol-4-yl)piperazin-1-yl]acetyl]-1H-pyrrolo[2,3-c]pyridin-7-yl]-1H-pyrazole-5-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 158094546) has the molecular formula C33H34F4N10O5 and a molecular weight of 726.69 g/mol. Its IUPAC name is N-[3-(dimethylamino)propyl]-3-[4-fluoro-3-[2-oxo-2-[4-(5-phenyl-1H-pyrazol-4-yl)piperazin-1-yl]acetyl]-1H-pyrrolo[2,3-c]pyridin-7-yl]-1H-pyrazole-5-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-[3-(dimethylamino)propyl]-3-[4-fluoro-3-[2-oxo-2-[4-(5-phenyl-1H-pyrazol-4-yl)piperazin-1-yl]acetyl]-1H-pyrrolo[2,3-c]pyridin-7-yl]-1H-pyrazole-5-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID158094546
Molecular FormulaC33H34F4N10O5
Molecular Weight726.69 g/mol
Exact Mass726.26
IUPAC NameN-[3-(dimethylamino)propyl]-3-[4-fluoro-3-[2-oxo-2-[4-(5-phenyl-1H-pyrazol-4-yl)piperazin-1-yl]acetyl]-1H-pyrrolo[2,3-c]pyridin-7-yl]-1H-pyrazole-5-carboxamide;2,2,2-trifluoroacetic acid
SMILESCN(C)CCCNC(=O)c1cc(-c2ncc(F)c3c(C(=O)C(=O)N4CCN(c5cn[nH]c5-c5ccccc5)CC4)c[nH]c23)n[nH]1.O=C(O)C(F)(F)F
InChIInChI=1S/C31H33FN10O3.C2HF3O2/c1-40(2)10-6-9-33-30(44)23-15-22(37-38-23)27-28-25(21(32)17-35-27)20(16-34-28)29(43)31(45)42-13-11-41(12-14-42)24-18-36-39-26(24)19-7-4-3-5-8-19;3-2(4,5)1(6)7/h3-5,7-8,15-18,34H,6,9-14H2,1-2H3,(H,33,44)(H,36,39)(H,37,38);(H,6,7)
InChIKeyFOMXSQNMPULICS-UHFFFAOYSA-N
XLogP3.33
TPSA196.30 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms52
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500726.69
LogP ≤ 53.33
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze N-[3-(dimethylamino)propyl]-3-[4-fluoro-3-[2-oxo-2-[4-(5-phenyl-1H-pyrazol-4-yl)piperazin-1-yl]acetyl]-1H-pyrrolo[2,3-c]pyridin-7-yl]-1H-pyrazole-5-carboxamide;2,2,2-trifluoroacetic acid with MolForge

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Related Compounds

1-(4-benzoylpiperazin-1-yl)-2-[4-fluoro-7-(1H-pyrazol-3-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione
CID 5280160
ethyl 3-[3-[2-(4-benzoylpiperazin-1-yl)-2-oxo-acetyl]-4-fluoro-1H-pyrrolo[2,3-c]pyridin-7-yl]-1H-pyrazole-5-carboxylate
CID 15958783
3-[3-[2-(4-benzoylpiperazin-1-yl)-2-oxo-acetyl]-4-fluoro-1H-pyrrolo[2,3-c]pyridin-7-yl]-1H-pyrazole-5-carboxamide
CID 15958784
3-[3-[2-(4-benzoylpiperazin-1-yl)-2-oxo-acetyl]-4-fluoro-1H-pyrrolo[2,3-c]pyridin-7-yl]-N-methyl-1H-pyrazole-5-carboxamide
CID 15958785
3-[3-[2-(4-benzoylpiperazin-1-yl)-2-oxo-acetyl]-4-fluoro-1H-pyrrolo[2,3-c]pyridin-7-yl]-N,N-dimethyl-1H-pyrazole-5-carboxamide
CID 15958786
3-[3-[2-(4-benzoylpiperazin-1-yl)-2-oxo-acetyl]-4-fluoro-1H-pyrrolo[2,3-c]pyridin-7-yl]-N-(2-morpholinoethyl)-1H-pyrazole-5-carboxamide
CID 15958787
1-(4-benzoylpiperazin-1-yl)-2-[7-(triazol-2-yl)-1H-pyrrolo[3,2-b]pyridin-3-yl]ethane-1,2-dione
CID 15958907
1-(4-benzoylpiperazin-1-yl)-2-[7-(triazol-1-yl)-1H-pyrrolo[3,2-b]pyridin-3-yl]ethane-1,2-dione
CID 15958908
1-(4-benzoylpiperazin-1-yl)-2-(7-pyrazol-1-yl-1H-pyrrolo[3,2-b]pyridin-3-yl)ethane-1,2-dione
CID 15958910
1-[(3R)-4-benzoyl-3-methyl-piperazin-1-yl]-2-[7-(triazol-2-yl)-1H-pyrrolo[3,2-b]pyridin-3-yl]ethane-1,2-dione
CID 15958913
1-[(3R)-4-benzoyl-3-methyl-piperazin-1-yl]-2-[7-(3-methylpyrazol-1-yl)-1H-pyrrolo[3,2-b]pyridin-3-yl]ethane-1,2-dione
CID 15958914
N-(5-(2-(2,2-dimethylpyrrolidin-1-yl)ethylcarbamoyl)-2-methylpyridin-3-yl)-6-(1-methyl-1H-pyrazol-4-yl)pyrazolo(1,5-a)pyridine-3-carboxamide
CID 71283628

Frequently Asked Questions

What is the IUPAC name of N-[3-(dimethylamino)propyl]-3-[4-fluoro-3-[2-oxo-2-[4-(5-phenyl-1H-pyrazol-4-yl)piperazin-1-yl]acetyl]-1H-pyrrolo[2,3-c]pyridin-7-yl]-1H-pyrazole-5-carboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of N-[3-(dimethylamino)propyl]-3-[4-fluoro-3-[2-oxo-2-[4-(5-phenyl-1H-pyrazol-4-yl)piperazin-1-yl]acetyl]-1H-pyrrolo[2,3-c]pyridin-7-yl]-1H-pyrazole-5-carboxamide;2,2,2-trifluoroacetic acid (CID 158094546) is N-[3-(dimethylamino)propyl]-3-[4-fluoro-3-[2-oxo-2-[4-(5-phenyl-1H-pyrazol-4-yl)piperazin-1-yl]acetyl]-1H-pyrrolo[2,3-c]pyridin-7-yl]-1H-pyrazole-5-carboxamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-[3-(dimethylamino)propyl]-3-[4-fluoro-3-[2-oxo-2-[4-(5-phenyl-1H-pyrazol-4-yl)piperazin-1-yl]acetyl]-1H-pyrrolo[2,3-c]pyridin-7-yl]-1H-pyrazole-5-carboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-[3-(dimethylamino)propyl]-3-[4-fluoro-3-[2-oxo-2-[4-(5-phenyl-1H-pyrazol-4-yl)piperazin-1-yl]acetyl]-1H-pyrrolo[2,3-c]pyridin-7-yl]-1H-pyrazole-5-carboxamide;2,2,2-trifluoroacetic acid is CN(C)CCCNC(=O)c1cc(-c2ncc(F)c3c(C(=O)C(=O)N4CCN(c5cn[nH]c5-c5ccccc5)CC4)c[nH]c23)n[nH]1.O=C(O)C(F)(F)F.
What is the InChIKey of N-[3-(dimethylamino)propyl]-3-[4-fluoro-3-[2-oxo-2-[4-(5-phenyl-1H-pyrazol-4-yl)piperazin-1-yl]acetyl]-1H-pyrrolo[2,3-c]pyridin-7-yl]-1H-pyrazole-5-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is FOMXSQNMPULICS-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33FN10O3.C2HF3O2/c1-40(2)10-6-9-33-30(44)23-15-22(37-38-23)27-28-25(21(32)17-35-27)20(16-34-28)29(43)31(45)42-13-11-41(12-14-42)24-18-36-39-26(24)19-7-4-3-5-8-19;3-2(4,5)1(6)7/h3-5,7-8,15-18,34H,6,9-14H2,1-2H3,(H,33,44)(H,36,39)(H,37,38);(H,6,7).
What are the key properties of N-[3-(dimethylamino)propyl]-3-[4-fluoro-3-[2-oxo-2-[4-(5-phenyl-1H-pyrazol-4-yl)piperazin-1-yl]acetyl]-1H-pyrrolo[2,3-c]pyridin-7-yl]-1H-pyrazole-5-carboxamide;2,2,2-trifluoroacetic acid?
N-[3-(dimethylamino)propyl]-3-[4-fluoro-3-[2-oxo-2-[4-(5-phenyl-1H-pyrazol-4-yl)piperazin-1-yl]acetyl]-1H-pyrrolo[2,3-c]pyridin-7-yl]-1H-pyrazole-5-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 726.69 g/mol, XLogP of 3.33, 10 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(dimethylamino)propyl]-3-[4-fluoro-3-[2-oxo-2-[4-(5-phenyl-1H-pyrazol-4-yl)piperazin-1-yl]acetyl]-1H-pyrrolo[2,3-c]pyridin-7-yl]-1H-pyrazole-5-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 158094546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).