4-[[6-[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-1-ethyl-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridine-7-carbonyl]amino]benzoic acid

C27H24ClFN8O4 — CID 90418791

IUPAC4-[[6-[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-1-ethyl-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridine-7-carbonyl]amino]benzoic acid
SMILESCCn1nc(C)c2c1C(C(=O)Nc1ccc(C(=O)O)cc1)N(C(=O)/C=C/c1c(-n3cnnn3)ccc(Cl)c1F)CC2
InChIInChI=1S/C27H24ClFN8O4/c1-3-36-24-18(15(2)32-36)12-13-35(25(24)26(39)31-17-6-4-16(5-7-17)27(40)41)22(38)11-8-19-21(37-14-30-33-34-37)10-9-20(28)23(19)29/h4-11,14,25H,3,12-13H2,1-2H3,(H,31,39)(H,40,41)/b11-8+
InChIKeyMLOJOAXVMVGXOA-DHZHZOJOSA-N
MW578.99 g/mol
LogP3.46
Rot. Bonds7

About 4-[[6-[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-1-ethyl-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridine-7-carbonyl]amino]benzoic acid

4-[[6-[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-1-ethyl-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridine-7-carbonyl]amino]benzoic acid (PubChem CID 90418791) has the molecular formula C27H24ClFN8O4 and a molecular weight of 578.99 g/mol. Its IUPAC name is 4-[[6-[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-1-ethyl-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridine-7-carbonyl]amino]benzoic acid.

Molecular Properties

Compound Name4-[[6-[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-1-ethyl-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridine-7-carbonyl]amino]benzoic acid
PubChem CID90418791
Molecular FormulaC27H24ClFN8O4
Molecular Weight578.99 g/mol
Exact Mass578.16
IUPAC Name4-[[6-[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-1-ethyl-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridine-7-carbonyl]amino]benzoic acid
SMILESCCn1nc(C)c2c1C(C(=O)Nc1ccc(C(=O)O)cc1)N(C(=O)/C=C/c1c(-n3cnnn3)ccc(Cl)c1F)CC2
InChIInChI=1S/C27H24ClFN8O4/c1-3-36-24-18(15(2)32-36)12-13-35(25(24)26(39)31-17-6-4-16(5-7-17)27(40)41)22(38)11-8-19-21(37-14-30-33-34-37)10-9-20(28)23(19)29/h4-11,14,25H,3,12-13H2,1-2H3,(H,31,39)(H,40,41)/b11-8+
InChIKeyMLOJOAXVMVGXOA-DHZHZOJOSA-N
XLogP3.46
TPSA148.13 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500578.99
LogP ≤ 53.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 4-[[6-[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-1-ethyl-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridine-7-carbonyl]amino]benzoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[[6-[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-1-ethyl-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridine-7-carbonyl]amino]benzoic acid?
The IUPAC name of 4-[[6-[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-1-ethyl-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridine-7-carbonyl]amino]benzoic acid (CID 90418791) is 4-[[6-[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-1-ethyl-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridine-7-carbonyl]amino]benzoic acid.
What is the SMILES notation for 4-[[6-[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-1-ethyl-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridine-7-carbonyl]amino]benzoic acid?
The canonical SMILES for 4-[[6-[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-1-ethyl-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridine-7-carbonyl]amino]benzoic acid is CCn1nc(C)c2c1C(C(=O)Nc1ccc(C(=O)O)cc1)N(C(=O)/C=C/c1c(-n3cnnn3)ccc(Cl)c1F)CC2.
What is the InChIKey of 4-[[6-[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-1-ethyl-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridine-7-carbonyl]amino]benzoic acid?
The InChIKey is MLOJOAXVMVGXOA-DHZHZOJOSA-N. The full InChI is InChI=1S/C27H24ClFN8O4/c1-3-36-24-18(15(2)32-36)12-13-35(25(24)26(39)31-17-6-4-16(5-7-17)27(40)41)22(38)11-8-19-21(37-14-30-33-34-37)10-9-20(28)23(19)29/h4-11,14,25H,3,12-13H2,1-2H3,(H,31,39)(H,40,41)/b11-8+.
What are the key properties of 4-[[6-[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-1-ethyl-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridine-7-carbonyl]amino]benzoic acid?
4-[[6-[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-1-ethyl-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridine-7-carbonyl]amino]benzoic acid has a molecular weight of 578.99 g/mol, XLogP of 3.46, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[6-[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-1-ethyl-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridine-7-carbonyl]amino]benzoic acid is sourced from PubChem (CID 90418791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).