4-chloro-5-[1-[1-[4-fluoro-2-(morpholin-4-ylmethyl)phenyl]ethyl]-6,7-dihydro-4H-triazolo[4,5-c]pyridin-5-yl]-2-iodophosphanylpyridazin-3-one

C22H25ClFIN7O2P — CID 142546808

IUPAC4-chloro-5-[1-[1-[4-fluoro-2-(morpholin-4-ylmethyl)phenyl]ethyl]-6,7-dihydro-4H-triazolo[4,5-c]pyridin-5-yl]-2-iodophosphanylpyridazin-3-one
SMILESCC(c1ccc(F)cc1CN1CCOCC1)n1nnc2c1CCN(c1cnn(PI)c(=O)c1Cl)C2
InChIInChI=1S/C22H25ClFIN7O2P/c1-14(17-3-2-16(24)10-15(17)12-29-6-8-34-9-7-29)31-19-4-5-30(13-18(19)27-28-31)20-11-26-32(35-25)22(33)21(20)23/h2-3,10-11,14,35H,4-9,12-13H2,1H3
InChIKeyXNTJROGCBWQNEV-UHFFFAOYSA-N
MW631.82 g/mol
LogP3.42
Rot. Bonds6

About 4-chloro-5-[1-[1-[4-fluoro-2-(morpholin-4-ylmethyl)phenyl]ethyl]-6,7-dihydro-4H-triazolo[4,5-c]pyridin-5-yl]-2-iodophosphanylpyridazin-3-one

4-chloro-5-[1-[1-[4-fluoro-2-(morpholin-4-ylmethyl)phenyl]ethyl]-6,7-dihydro-4H-triazolo[4,5-c]pyridin-5-yl]-2-iodophosphanylpyridazin-3-one (PubChem CID 142546808) has the molecular formula C22H25ClFIN7O2P and a molecular weight of 631.82 g/mol. Its IUPAC name is 4-chloro-5-[1-[1-[4-fluoro-2-(morpholin-4-ylmethyl)phenyl]ethyl]-6,7-dihydro-4H-triazolo[4,5-c]pyridin-5-yl]-2-iodophosphanylpyridazin-3-one.

Molecular Properties

Compound Name4-chloro-5-[1-[1-[4-fluoro-2-(morpholin-4-ylmethyl)phenyl]ethyl]-6,7-dihydro-4H-triazolo[4,5-c]pyridin-5-yl]-2-iodophosphanylpyridazin-3-one
PubChem CID142546808
Molecular FormulaC22H25ClFIN7O2P
Molecular Weight631.82 g/mol
Exact Mass631.05
IUPAC Name4-chloro-5-[1-[1-[4-fluoro-2-(morpholin-4-ylmethyl)phenyl]ethyl]-6,7-dihydro-4H-triazolo[4,5-c]pyridin-5-yl]-2-iodophosphanylpyridazin-3-one
SMILESCC(c1ccc(F)cc1CN1CCOCC1)n1nnc2c1CCN(c1cnn(PI)c(=O)c1Cl)C2
InChIInChI=1S/C22H25ClFIN7O2P/c1-14(17-3-2-16(24)10-15(17)12-29-6-8-34-9-7-29)31-19-4-5-30(13-18(19)27-28-31)20-11-26-32(35-25)22(33)21(20)23/h2-3,10-11,14,35H,4-9,12-13H2,1H3
InChIKeyXNTJROGCBWQNEV-UHFFFAOYSA-N
XLogP3.42
TPSA81.31 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500631.82
LogP ≤ 53.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 4-chloro-5-[1-[1-[4-fluoro-2-(morpholin-4-ylmethyl)phenyl]ethyl]-6,7-dihydro-4H-triazolo[4,5-c]pyridin-5-yl]-2-iodophosphanylpyridazin-3-one with MolForge

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Related Compounds

5-chloro-4-[1-[(1R)-1-[2-(difluoromethyl)-4-fluorophenyl]ethyl]-6,7-dihydro-4H-triazolo[4,5-c]pyridin-5-yl]-1H-pyridazin-6-one
CID 138471784
4-[5-amino-4-[amino-[[4-fluoro-2-(morpholin-4-ylmethyl)phenyl]methyl]amino]-3,6-dihydro-2H-pyridin-1-yl]-5-chloro-1H-pyridazin-6-one
CID 138483970
5-chloro-4-[1-[1-[2-(trifluoromethyl)phenyl]ethyl]-6,7-dihydro-4H-triazolo[4,5-c]pyridin-5-yl]-1H-pyridazin-6-one
CID 138471903
5-[5-chloro-1-(oxan-2-yl)-6-oxopyridazin-4-yl]-1-[1-[4-fluoro-2-(trifluoromethyl)phenyl]ethyl]-2,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-one
CID 138471564
5-(5-chloro-1-iodophosphanyl-6-oxopyridazin-4-yl)-1-[[2-(trifluoromethyl)phenyl]methyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carbaldehyde
CID 142546690
4-chloro-5-[4-[1-(2-ethyl-3-pyridinyl)ethyl]piperazin-1-yl]-2-iodophosphanylpyridazin-3-one;ethane;methanethiol
CID 155698023
4-[(5-fluoro-2-iodophenyl)methyl]morpholine
CID 154827579
4-chloro-2-(2,4-difluorophenyl)-5-[4-(morpholine-4-carbonyl)piperazin-1-yl]pyridazin-3-one
CID 55832806
6-oxo-4-[1-[1-[2-(trifluoromethyl)phenyl]ethyl]-6,7-dihydro-4H-triazolo[4,5-c]pyridin-5-yl]-1H-pyridazine-5-carbonitrile
CID 138471989
3-(4-fluoro-2-morpholin-4-ylphenyl)butanal
CID 117107597
4-chloro-5-[4-(2,5-difluorophenyl)piperazin-1-yl]-2-methylpyridazin-3-one
CID 71861488
1-(2,4-difluorophenyl)-N-(2-morpholin-4-ylethyl)ethanamine
CID 43178928

Frequently Asked Questions

What is the IUPAC name of 4-chloro-5-[1-[1-[4-fluoro-2-(morpholin-4-ylmethyl)phenyl]ethyl]-6,7-dihydro-4H-triazolo[4,5-c]pyridin-5-yl]-2-iodophosphanylpyridazin-3-one?
The IUPAC name of 4-chloro-5-[1-[1-[4-fluoro-2-(morpholin-4-ylmethyl)phenyl]ethyl]-6,7-dihydro-4H-triazolo[4,5-c]pyridin-5-yl]-2-iodophosphanylpyridazin-3-one (CID 142546808) is 4-chloro-5-[1-[1-[4-fluoro-2-(morpholin-4-ylmethyl)phenyl]ethyl]-6,7-dihydro-4H-triazolo[4,5-c]pyridin-5-yl]-2-iodophosphanylpyridazin-3-one.
What is the SMILES notation for 4-chloro-5-[1-[1-[4-fluoro-2-(morpholin-4-ylmethyl)phenyl]ethyl]-6,7-dihydro-4H-triazolo[4,5-c]pyridin-5-yl]-2-iodophosphanylpyridazin-3-one?
The canonical SMILES for 4-chloro-5-[1-[1-[4-fluoro-2-(morpholin-4-ylmethyl)phenyl]ethyl]-6,7-dihydro-4H-triazolo[4,5-c]pyridin-5-yl]-2-iodophosphanylpyridazin-3-one is CC(c1ccc(F)cc1CN1CCOCC1)n1nnc2c1CCN(c1cnn(PI)c(=O)c1Cl)C2.
What is the InChIKey of 4-chloro-5-[1-[1-[4-fluoro-2-(morpholin-4-ylmethyl)phenyl]ethyl]-6,7-dihydro-4H-triazolo[4,5-c]pyridin-5-yl]-2-iodophosphanylpyridazin-3-one?
The InChIKey is XNTJROGCBWQNEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25ClFIN7O2P/c1-14(17-3-2-16(24)10-15(17)12-29-6-8-34-9-7-29)31-19-4-5-30(13-18(19)27-28-31)20-11-26-32(35-25)22(33)21(20)23/h2-3,10-11,14,35H,4-9,12-13H2,1H3.
What are the key properties of 4-chloro-5-[1-[1-[4-fluoro-2-(morpholin-4-ylmethyl)phenyl]ethyl]-6,7-dihydro-4H-triazolo[4,5-c]pyridin-5-yl]-2-iodophosphanylpyridazin-3-one?
4-chloro-5-[1-[1-[4-fluoro-2-(morpholin-4-ylmethyl)phenyl]ethyl]-6,7-dihydro-4H-triazolo[4,5-c]pyridin-5-yl]-2-iodophosphanylpyridazin-3-one has a molecular weight of 631.82 g/mol, XLogP of 3.42, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-5-[1-[1-[4-fluoro-2-(morpholin-4-ylmethyl)phenyl]ethyl]-6,7-dihydro-4H-triazolo[4,5-c]pyridin-5-yl]-2-iodophosphanylpyridazin-3-one is sourced from PubChem (CID 142546808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).