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

C27H27FN10O4 — CID 89319957

IUPACethyl 3-[4-fluoro-3-[2-[4-[(Z)-N-(methylideneamino)-N-phenylcarbamohydrazonoyl]piperazin-1-yl]-2-oxoacetyl]-1H-pyrrolo[2,3-c]pyridin-7-yl]-1H-pyrazole-5-carboxylate
SMILESC=NN(/C(=N\N)N1CCN(C(=O)C(=O)c2c[nH]c3c(-c4cc(C(=O)OCC)[nH]n4)ncc(F)c23)CC1)c1ccccc1
InChIInChI=1S/C27H27FN10O4/c1-3-42-26(41)20-13-19(34-35-20)22-23-21(18(28)15-32-22)17(14-31-23)24(39)25(40)36-9-11-37(12-10-36)27(33-29)38(30-2)16-7-5-4-6-8-16/h4-8,13-15,31H,2-3,9-12,29H2,1H3,(H,34,35)/b33-27-
InChIKeyCQBPBZSCKMMSLE-KGGMANCPSA-N
MW574.58 g/mol
LogP1.95
Rot. Bonds7

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

ethyl 3-[4-fluoro-3-[2-[4-[(Z)-N-(methylideneamino)-N-phenylcarbamohydrazonoyl]piperazin-1-yl]-2-oxoacetyl]-1H-pyrrolo[2,3-c]pyridin-7-yl]-1H-pyrazole-5-carboxylate (PubChem CID 89319957) has the molecular formula C27H27FN10O4 and a molecular weight of 574.58 g/mol. Its IUPAC name is ethyl 3-[4-fluoro-3-[2-[4-[(Z)-N-(methylideneamino)-N-phenylcarbamohydrazonoyl]piperazin-1-yl]-2-oxoacetyl]-1H-pyrrolo[2,3-c]pyridin-7-yl]-1H-pyrazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 3-[4-fluoro-3-[2-[4-[(Z)-N-(methylideneamino)-N-phenylcarbamohydrazonoyl]piperazin-1-yl]-2-oxoacetyl]-1H-pyrrolo[2,3-c]pyridin-7-yl]-1H-pyrazole-5-carboxylate
PubChem CID89319957
Molecular FormulaC27H27FN10O4
Molecular Weight574.58 g/mol
Exact Mass574.22
IUPAC Nameethyl 3-[4-fluoro-3-[2-[4-[(Z)-N-(methylideneamino)-N-phenylcarbamohydrazonoyl]piperazin-1-yl]-2-oxoacetyl]-1H-pyrrolo[2,3-c]pyridin-7-yl]-1H-pyrazole-5-carboxylate
SMILESC=NN(/C(=N\N)N1CCN(C(=O)C(=O)c2c[nH]c3c(-c4cc(C(=O)OCC)[nH]n4)ncc(F)c23)CC1)c1ccccc1
InChIInChI=1S/C27H27FN10O4/c1-3-42-26(41)20-13-19(34-35-20)22-23-21(18(28)15-32-22)17(14-31-23)24(39)25(40)36-9-11-37(12-10-36)27(33-29)38(30-2)16-7-5-4-6-8-16/h4-8,13-15,31H,2-3,9-12,29H2,1H3,(H,34,35)/b33-27-
InChIKeyCQBPBZSCKMMSLE-KGGMANCPSA-N
XLogP1.95
TPSA178.26 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500574.58
LogP ≤ 51.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[4-fluoro-3-[2-[4-[(Z)-N-(methylideneamino)-N-phenylcarbamohydrazonoyl]piperazin-1-yl]-2-oxoacetyl]-1H-pyrrolo[2,3-c]pyridin-7-yl]-1H-pyrazole-5-carboxylate?
The IUPAC name of ethyl 3-[4-fluoro-3-[2-[4-[(Z)-N-(methylideneamino)-N-phenylcarbamohydrazonoyl]piperazin-1-yl]-2-oxoacetyl]-1H-pyrrolo[2,3-c]pyridin-7-yl]-1H-pyrazole-5-carboxylate (CID 89319957) is ethyl 3-[4-fluoro-3-[2-[4-[(Z)-N-(methylideneamino)-N-phenylcarbamohydrazonoyl]piperazin-1-yl]-2-oxoacetyl]-1H-pyrrolo[2,3-c]pyridin-7-yl]-1H-pyrazole-5-carboxylate.
What is the SMILES notation for ethyl 3-[4-fluoro-3-[2-[4-[(Z)-N-(methylideneamino)-N-phenylcarbamohydrazonoyl]piperazin-1-yl]-2-oxoacetyl]-1H-pyrrolo[2,3-c]pyridin-7-yl]-1H-pyrazole-5-carboxylate?
The canonical SMILES for ethyl 3-[4-fluoro-3-[2-[4-[(Z)-N-(methylideneamino)-N-phenylcarbamohydrazonoyl]piperazin-1-yl]-2-oxoacetyl]-1H-pyrrolo[2,3-c]pyridin-7-yl]-1H-pyrazole-5-carboxylate is C=NN(/C(=N\N)N1CCN(C(=O)C(=O)c2c[nH]c3c(-c4cc(C(=O)OCC)[nH]n4)ncc(F)c23)CC1)c1ccccc1.
What is the InChIKey of ethyl 3-[4-fluoro-3-[2-[4-[(Z)-N-(methylideneamino)-N-phenylcarbamohydrazonoyl]piperazin-1-yl]-2-oxoacetyl]-1H-pyrrolo[2,3-c]pyridin-7-yl]-1H-pyrazole-5-carboxylate?
The InChIKey is CQBPBZSCKMMSLE-KGGMANCPSA-N. The full InChI is InChI=1S/C27H27FN10O4/c1-3-42-26(41)20-13-19(34-35-20)22-23-21(18(28)15-32-22)17(14-31-23)24(39)25(40)36-9-11-37(12-10-36)27(33-29)38(30-2)16-7-5-4-6-8-16/h4-8,13-15,31H,2-3,9-12,29H2,1H3,(H,34,35)/b33-27-.
What are the key properties of ethyl 3-[4-fluoro-3-[2-[4-[(Z)-N-(methylideneamino)-N-phenylcarbamohydrazonoyl]piperazin-1-yl]-2-oxoacetyl]-1H-pyrrolo[2,3-c]pyridin-7-yl]-1H-pyrazole-5-carboxylate?
ethyl 3-[4-fluoro-3-[2-[4-[(Z)-N-(methylideneamino)-N-phenylcarbamohydrazonoyl]piperazin-1-yl]-2-oxoacetyl]-1H-pyrrolo[2,3-c]pyridin-7-yl]-1H-pyrazole-5-carboxylate has a molecular weight of 574.58 g/mol, XLogP of 1.95, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[4-fluoro-3-[2-[4-[(Z)-N-(methylideneamino)-N-phenylcarbamohydrazonoyl]piperazin-1-yl]-2-oxoacetyl]-1H-pyrrolo[2,3-c]pyridin-7-yl]-1H-pyrazole-5-carboxylate is sourced from PubChem (CID 89319957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).