ethyl 3-[3-[2-[4-[(N-aminoanilino)-hydrazinylmethyl]piperazin-1-yl]-2-oxoacetyl]-4-fluoro-1H-pyrrolo[2,3-c]pyridin-7-yl]-1H-pyrazole-5-carboxylate

C26H29FN10O4 — CID 143573566

IUPACethyl 3-[3-[2-[4-[(N-aminoanilino)-hydrazinylmethyl]piperazin-1-yl]-2-oxoacetyl]-4-fluoro-1H-pyrrolo[2,3-c]pyridin-7-yl]-1H-pyrazole-5-carboxylate
SMILESCCOC(=O)c1cc(-c2ncc(F)c3c(C(=O)C(=O)N4CCN(C(NN)N(N)c5ccccc5)CC4)c[nH]c23)n[nH]1
InChIInChI=1S/C26H29FN10O4/c1-2-41-25(40)19-12-18(33-34-19)21-22-20(17(27)14-31-21)16(13-30-22)23(38)24(39)35-8-10-36(11-9-35)26(32-28)37(29)15-6-4-3-5-7-15/h3-7,12-14,26,30,32H,2,8-11,28-29H2,1H3,(H,33,34)
InChIKeyNTPZUJFMHMBQRL-UHFFFAOYSA-N
MW564.58 g/mol
LogP0.72
Rot. Bonds9

About ethyl 3-[3-[2-[4-[(N-aminoanilino)-hydrazinylmethyl]piperazin-1-yl]-2-oxoacetyl]-4-fluoro-1H-pyrrolo[2,3-c]pyridin-7-yl]-1H-pyrazole-5-carboxylate

ethyl 3-[3-[2-[4-[(N-aminoanilino)-hydrazinylmethyl]piperazin-1-yl]-2-oxoacetyl]-4-fluoro-1H-pyrrolo[2,3-c]pyridin-7-yl]-1H-pyrazole-5-carboxylate (PubChem CID 143573566) has the molecular formula C26H29FN10O4 and a molecular weight of 564.58 g/mol. Its IUPAC name is ethyl 3-[3-[2-[4-[(N-aminoanilino)-hydrazinylmethyl]piperazin-1-yl]-2-oxoacetyl]-4-fluoro-1H-pyrrolo[2,3-c]pyridin-7-yl]-1H-pyrazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 3-[3-[2-[4-[(N-aminoanilino)-hydrazinylmethyl]piperazin-1-yl]-2-oxoacetyl]-4-fluoro-1H-pyrrolo[2,3-c]pyridin-7-yl]-1H-pyrazole-5-carboxylate
PubChem CID143573566
Molecular FormulaC26H29FN10O4
Molecular Weight564.58 g/mol
Exact Mass564.24
IUPAC Nameethyl 3-[3-[2-[4-[(N-aminoanilino)-hydrazinylmethyl]piperazin-1-yl]-2-oxoacetyl]-4-fluoro-1H-pyrrolo[2,3-c]pyridin-7-yl]-1H-pyrazole-5-carboxylate
SMILESCCOC(=O)c1cc(-c2ncc(F)c3c(C(=O)C(=O)N4CCN(C(NN)N(N)c5ccccc5)CC4)c[nH]c23)n[nH]1
InChIInChI=1S/C26H29FN10O4/c1-2-41-25(40)19-12-18(33-34-19)21-22-20(17(27)14-31-21)16(13-30-22)23(38)24(39)35-8-10-36(11-9-35)26(32-28)37(29)15-6-4-3-5-7-15/h3-7,12-14,26,30,32H,2,8-11,28-29H2,1H3,(H,33,34)
InChIKeyNTPZUJFMHMBQRL-UHFFFAOYSA-N
XLogP0.72
TPSA191.59 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.58
LogP ≤ 50.72
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze ethyl 3-[3-[2-[4-[(N-aminoanilino)-hydrazinylmethyl]piperazin-1-yl]-2-oxoacetyl]-4-fluoro-1H-pyrrolo[2,3-c]pyridin-7-yl]-1H-pyrazole-5-carboxylate with MolForge

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Related Compounds

1-(4-benzoylpiperazin-1-yl)-2-[4-methoxy-7-(1H-pyrazol-3-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione
CID 5280161
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]-N-(2-morpholinoethyl)-1H-pyrazole-5-carboxamide
CID 15958787
[2-(diethylamino)-2-oxo-ethyl] 5-[3-[2-(4-benzoylpiperazin-1-yl)-2-oxo-acetyl]-4-fluoro-1H-indol-7-yl]-1H-pyrazole-3-carboxylate
CID 507997
3-[3-[2-(4-benzoylpiperazin-1-yl)-2-oxo-acetyl]-4-fluoro-1H-pyrrolo[2,3-c]pyridin-7-yl]-1H-pyrazole-5-carboxylic acid
CID 15958788
ethyl 2-[3-[2-(4-benzoylpiperazin-1-yl)-2-oxo-acetyl]-4-fluoro-1H-pyrrolo[2,3-c]pyridin-7-yl]-5-methyl-pyrazole-3-carboxylate
CID 15958841
ethyl 5-[3-[2-(4-benzoylpiperazin-1-yl)-2-oxo-acetyl]-4-fluoro-1H-indol-7-yl]-1H-pyrazole-4-carboxylate
CID 507894
ethyl 2-[4-[2-[4-fluoro-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-oxo-acetyl]piperazin-1-yl]pyridine-3-carboxylate
CID 49769967
ethyl 3-(4-fluoro-3-(2-oxo-2-(4-(1-phenyl-1H-tetrazol-5-yl)piperazin-1-yl)acetyl)-1H-pyrrolo[2,3-c]pyridin-7-yl)-1H-pyrazole-5-carboxylate
CID 49770144
3-[4-fluoro-3-[2-oxo-2-[4-(1-phenyltetrazol-5-yl)piperazin-1-yl]acetyl]-1H-pyrrolo[2,3-c]pyridin-7-yl]-1H-pyrazole-5-carboxylic acid
CID 49770145
ethyl 5-[4-fluoro-3-[2-oxo-2-[4-(1-phenyltetrazol-5-yl)piperazin-1-yl]acetyl]-1H-pyrrolo[2,3-c]pyridin-7-yl]-2-methyl-pyrazole-3-carboxylate
CID 49770155
ethyl 3-(4-fluoro-3-(2-oxo-2-(4-(3-phenyl-1H-pyrazol-4-yl)piperazin-1-yl)acetyl)-1H-pyrrolo[2,3-c]pyridin-7-yl)-1H-pyrazole-5-carboxylate
CID 49770166

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[3-[2-[4-[(N-aminoanilino)-hydrazinylmethyl]piperazin-1-yl]-2-oxoacetyl]-4-fluoro-1H-pyrrolo[2,3-c]pyridin-7-yl]-1H-pyrazole-5-carboxylate?
The IUPAC name of ethyl 3-[3-[2-[4-[(N-aminoanilino)-hydrazinylmethyl]piperazin-1-yl]-2-oxoacetyl]-4-fluoro-1H-pyrrolo[2,3-c]pyridin-7-yl]-1H-pyrazole-5-carboxylate (CID 143573566) is ethyl 3-[3-[2-[4-[(N-aminoanilino)-hydrazinylmethyl]piperazin-1-yl]-2-oxoacetyl]-4-fluoro-1H-pyrrolo[2,3-c]pyridin-7-yl]-1H-pyrazole-5-carboxylate.
What is the SMILES notation for ethyl 3-[3-[2-[4-[(N-aminoanilino)-hydrazinylmethyl]piperazin-1-yl]-2-oxoacetyl]-4-fluoro-1H-pyrrolo[2,3-c]pyridin-7-yl]-1H-pyrazole-5-carboxylate?
The canonical SMILES for ethyl 3-[3-[2-[4-[(N-aminoanilino)-hydrazinylmethyl]piperazin-1-yl]-2-oxoacetyl]-4-fluoro-1H-pyrrolo[2,3-c]pyridin-7-yl]-1H-pyrazole-5-carboxylate is CCOC(=O)c1cc(-c2ncc(F)c3c(C(=O)C(=O)N4CCN(C(NN)N(N)c5ccccc5)CC4)c[nH]c23)n[nH]1.
What is the InChIKey of ethyl 3-[3-[2-[4-[(N-aminoanilino)-hydrazinylmethyl]piperazin-1-yl]-2-oxoacetyl]-4-fluoro-1H-pyrrolo[2,3-c]pyridin-7-yl]-1H-pyrazole-5-carboxylate?
The InChIKey is NTPZUJFMHMBQRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29FN10O4/c1-2-41-25(40)19-12-18(33-34-19)21-22-20(17(27)14-31-21)16(13-30-22)23(38)24(39)35-8-10-36(11-9-35)26(32-28)37(29)15-6-4-3-5-7-15/h3-7,12-14,26,30,32H,2,8-11,28-29H2,1H3,(H,33,34).
What are the key properties of ethyl 3-[3-[2-[4-[(N-aminoanilino)-hydrazinylmethyl]piperazin-1-yl]-2-oxoacetyl]-4-fluoro-1H-pyrrolo[2,3-c]pyridin-7-yl]-1H-pyrazole-5-carboxylate?
ethyl 3-[3-[2-[4-[(N-aminoanilino)-hydrazinylmethyl]piperazin-1-yl]-2-oxoacetyl]-4-fluoro-1H-pyrrolo[2,3-c]pyridin-7-yl]-1H-pyrazole-5-carboxylate has a molecular weight of 564.58 g/mol, XLogP of 0.72, 9 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[3-[2-[4-[(N-aminoanilino)-hydrazinylmethyl]piperazin-1-yl]-2-oxoacetyl]-4-fluoro-1H-pyrrolo[2,3-c]pyridin-7-yl]-1H-pyrazole-5-carboxylate is sourced from PubChem (CID 143573566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).