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

C36H34ClFN8O4 — CID 118936238

IUPAC4-[[1-benzyl-5-[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-3-methyl-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine-4-carbonyl]amino]-2-tert-butylbenzoic acid
SMILESCc1nn(Cc2ccccc2)c2c1C(C(=O)Nc1ccc(C(=O)O)c(C(C)(C)C)c1)N(C(=O)/C=C/c1c(-n3cnnn3)ccc(Cl)c1F)CC2
InChIInChI=1S/C36H34ClFN8O4/c1-21-31-29(45(41-21)19-22-8-6-5-7-9-22)16-17-44(30(47)15-12-25-28(46-20-39-42-43-46)14-13-27(37)32(25)38)33(31)34(48)40-23-10-11-24(35(49)50)26(18-23)36(2,3)4/h5-15,18,20,33H,16-17,19H2,1-4H3,(H,40,48)(H,49,50)/b15-12+
InChIKeyGPJFQPMTGNYHGD-NTCAYCPXSA-N
MW697.17 g/mol
LogP5.78
Rot. Bonds8

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

4-[[1-benzyl-5-[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-3-methyl-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine-4-carbonyl]amino]-2-tert-butylbenzoic acid (PubChem CID 118936238) has the molecular formula C36H34ClFN8O4 and a molecular weight of 697.17 g/mol. Its IUPAC name is 4-[[1-benzyl-5-[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-3-methyl-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine-4-carbonyl]amino]-2-tert-butylbenzoic acid.

Molecular Properties

Compound Name4-[[1-benzyl-5-[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-3-methyl-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine-4-carbonyl]amino]-2-tert-butylbenzoic acid
PubChem CID118936238
Molecular FormulaC36H34ClFN8O4
Molecular Weight697.17 g/mol
Exact Mass696.24
IUPAC Name4-[[1-benzyl-5-[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-3-methyl-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine-4-carbonyl]amino]-2-tert-butylbenzoic acid
SMILESCc1nn(Cc2ccccc2)c2c1C(C(=O)Nc1ccc(C(=O)O)c(C(C)(C)C)c1)N(C(=O)/C=C/c1c(-n3cnnn3)ccc(Cl)c1F)CC2
InChIInChI=1S/C36H34ClFN8O4/c1-21-31-29(45(41-21)19-22-8-6-5-7-9-22)16-17-44(30(47)15-12-25-28(46-20-39-42-43-46)14-13-27(37)32(25)38)33(31)34(48)40-23-10-11-24(35(49)50)26(18-23)36(2,3)4/h5-15,18,20,33H,16-17,19H2,1-4H3,(H,40,48)(H,49,50)/b15-12+
InChIKeyGPJFQPMTGNYHGD-NTCAYCPXSA-N
XLogP5.78
TPSA148.13 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500697.17
LogP ≤ 55.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of 4-[[1-benzyl-5-[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-3-methyl-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine-4-carbonyl]amino]-2-tert-butylbenzoic acid?
The IUPAC name of 4-[[1-benzyl-5-[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-3-methyl-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine-4-carbonyl]amino]-2-tert-butylbenzoic acid (CID 118936238) is 4-[[1-benzyl-5-[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-3-methyl-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine-4-carbonyl]amino]-2-tert-butylbenzoic acid.
What is the SMILES notation for 4-[[1-benzyl-5-[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-3-methyl-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine-4-carbonyl]amino]-2-tert-butylbenzoic acid?
The canonical SMILES for 4-[[1-benzyl-5-[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-3-methyl-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine-4-carbonyl]amino]-2-tert-butylbenzoic acid is Cc1nn(Cc2ccccc2)c2c1C(C(=O)Nc1ccc(C(=O)O)c(C(C)(C)C)c1)N(C(=O)/C=C/c1c(-n3cnnn3)ccc(Cl)c1F)CC2.
What is the InChIKey of 4-[[1-benzyl-5-[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-3-methyl-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine-4-carbonyl]amino]-2-tert-butylbenzoic acid?
The InChIKey is GPJFQPMTGNYHGD-NTCAYCPXSA-N. The full InChI is InChI=1S/C36H34ClFN8O4/c1-21-31-29(45(41-21)19-22-8-6-5-7-9-22)16-17-44(30(47)15-12-25-28(46-20-39-42-43-46)14-13-27(37)32(25)38)33(31)34(48)40-23-10-11-24(35(49)50)26(18-23)36(2,3)4/h5-15,18,20,33H,16-17,19H2,1-4H3,(H,40,48)(H,49,50)/b15-12+.
What are the key properties of 4-[[1-benzyl-5-[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-3-methyl-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine-4-carbonyl]amino]-2-tert-butylbenzoic acid?
4-[[1-benzyl-5-[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-3-methyl-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine-4-carbonyl]amino]-2-tert-butylbenzoic acid has a molecular weight of 697.17 g/mol, XLogP of 5.78, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-benzyl-5-[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-3-methyl-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine-4-carbonyl]amino]-2-tert-butylbenzoic acid is sourced from PubChem (CID 118936238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).