5-[3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-1,3-dimethyl-N-(2-oxo-3,4-dihydro-1H-quinolin-6-yl)-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine-4-carboxamide

C28H25ClFN9O3 — CID 123766852

IUPAC5-[3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-1,3-dimethyl-N-(2-oxo-3,4-dihydro-1H-quinolin-6-yl)-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine-4-carboxamide
SMILESCc1nn(C)c2c1C(C(=O)Nc1ccc3c(c1)CCC(=O)N3)N(C(=O)C=Cc1c(-n3cnnn3)ccc(Cl)c1F)CC2
InChIInChI=1S/C28H25ClFN9O3/c1-15-25-22(37(2)34-15)11-12-38(27(25)28(42)32-17-4-7-20-16(13-17)3-9-23(40)33-20)24(41)10-5-18-21(39-14-31-35-36-39)8-6-19(29)26(18)30/h4-8,10,13-14,27H,3,9,11-12H2,1-2H3,(H,32,42)(H,33,40)
InChIKeyFNJYORJOJJSXMG-UHFFFAOYSA-N
MW590.02 g/mol
LogP3.16
Rot. Bonds5

About 5-[3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-1,3-dimethyl-N-(2-oxo-3,4-dihydro-1H-quinolin-6-yl)-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine-4-carboxamide

5-[3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-1,3-dimethyl-N-(2-oxo-3,4-dihydro-1H-quinolin-6-yl)-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine-4-carboxamide (PubChem CID 123766852) has the molecular formula C28H25ClFN9O3 and a molecular weight of 590.02 g/mol. Its IUPAC name is 5-[3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-1,3-dimethyl-N-(2-oxo-3,4-dihydro-1H-quinolin-6-yl)-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine-4-carboxamide.

Molecular Properties

Compound Name5-[3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-1,3-dimethyl-N-(2-oxo-3,4-dihydro-1H-quinolin-6-yl)-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine-4-carboxamide
PubChem CID123766852
Molecular FormulaC28H25ClFN9O3
Molecular Weight590.02 g/mol
Exact Mass589.18
IUPAC Name5-[3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-1,3-dimethyl-N-(2-oxo-3,4-dihydro-1H-quinolin-6-yl)-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine-4-carboxamide
SMILESCc1nn(C)c2c1C(C(=O)Nc1ccc3c(c1)CCC(=O)N3)N(C(=O)C=Cc1c(-n3cnnn3)ccc(Cl)c1F)CC2
InChIInChI=1S/C28H25ClFN9O3/c1-15-25-22(37(2)34-15)11-12-38(27(25)28(42)32-17-4-7-20-16(13-17)3-9-23(40)33-20)24(41)10-5-18-21(39-14-31-35-36-39)8-6-19(29)26(18)30/h4-8,10,13-14,27H,3,9,11-12H2,1-2H3,(H,32,42)(H,33,40)
InChIKeyFNJYORJOJJSXMG-UHFFFAOYSA-N
XLogP3.16
TPSA139.93 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500590.02
LogP ≤ 53.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-1,3-dimethyl-N-(2-oxo-3,4-dihydro-1H-quinolin-6-yl)-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine-4-carboxamide?
The IUPAC name of 5-[3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-1,3-dimethyl-N-(2-oxo-3,4-dihydro-1H-quinolin-6-yl)-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine-4-carboxamide (CID 123766852) is 5-[3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-1,3-dimethyl-N-(2-oxo-3,4-dihydro-1H-quinolin-6-yl)-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine-4-carboxamide.
What is the SMILES notation for 5-[3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-1,3-dimethyl-N-(2-oxo-3,4-dihydro-1H-quinolin-6-yl)-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine-4-carboxamide?
The canonical SMILES for 5-[3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-1,3-dimethyl-N-(2-oxo-3,4-dihydro-1H-quinolin-6-yl)-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine-4-carboxamide is Cc1nn(C)c2c1C(C(=O)Nc1ccc3c(c1)CCC(=O)N3)N(C(=O)C=Cc1c(-n3cnnn3)ccc(Cl)c1F)CC2.
What is the InChIKey of 5-[3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-1,3-dimethyl-N-(2-oxo-3,4-dihydro-1H-quinolin-6-yl)-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine-4-carboxamide?
The InChIKey is FNJYORJOJJSXMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25ClFN9O3/c1-15-25-22(37(2)34-15)11-12-38(27(25)28(42)32-17-4-7-20-16(13-17)3-9-23(40)33-20)24(41)10-5-18-21(39-14-31-35-36-39)8-6-19(29)26(18)30/h4-8,10,13-14,27H,3,9,11-12H2,1-2H3,(H,32,42)(H,33,40).
What are the key properties of 5-[3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-1,3-dimethyl-N-(2-oxo-3,4-dihydro-1H-quinolin-6-yl)-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine-4-carboxamide?
5-[3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-1,3-dimethyl-N-(2-oxo-3,4-dihydro-1H-quinolin-6-yl)-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine-4-carboxamide has a molecular weight of 590.02 g/mol, XLogP of 3.16, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-1,3-dimethyl-N-(2-oxo-3,4-dihydro-1H-quinolin-6-yl)-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine-4-carboxamide is sourced from PubChem (CID 123766852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).