4-[[4-[5-chloro-6-(2,3-dihydroxypropylamino)-2-fluoro-3-pyridinyl]-1-oxophthalazin-2-yl]methyl]benzonitrile

C24H19ClFN5O3 — CID 146653485

IUPAC4-[[4-[5-chloro-6-(2,3-dihydroxypropylamino)-2-fluoro-3-pyridinyl]-1-oxophthalazin-2-yl]methyl]benzonitrile
SMILESN#Cc1ccc(Cn2nc(-c3cc(Cl)c(NCC(O)CO)nc3F)c3ccccc3c2=O)cc1
InChIInChI=1S/C24H19ClFN5O3/c25-20-9-19(22(26)29-23(20)28-11-16(33)13-32)21-17-3-1-2-4-18(17)24(34)31(30-21)12-15-7-5-14(10-27)6-8-15/h1-9,16,32-33H,11-13H2,(H,28,29)
InChIKeyWTCNPITUIDRZKR-UHFFFAOYSA-N
MW479.90 g/mol
LogP2.94
Rot. Bonds7

About 4-[[4-[5-chloro-6-(2,3-dihydroxypropylamino)-2-fluoro-3-pyridinyl]-1-oxophthalazin-2-yl]methyl]benzonitrile

4-[[4-[5-chloro-6-(2,3-dihydroxypropylamino)-2-fluoro-3-pyridinyl]-1-oxophthalazin-2-yl]methyl]benzonitrile (PubChem CID 146653485) has the molecular formula C24H19ClFN5O3 and a molecular weight of 479.90 g/mol. Its IUPAC name is 4-[[4-[5-chloro-6-(2,3-dihydroxypropylamino)-2-fluoro-3-pyridinyl]-1-oxophthalazin-2-yl]methyl]benzonitrile.

Molecular Properties

Compound Name4-[[4-[5-chloro-6-(2,3-dihydroxypropylamino)-2-fluoro-3-pyridinyl]-1-oxophthalazin-2-yl]methyl]benzonitrile
PubChem CID146653485
Molecular FormulaC24H19ClFN5O3
Molecular Weight479.90 g/mol
Exact Mass479.12
IUPAC Name4-[[4-[5-chloro-6-(2,3-dihydroxypropylamino)-2-fluoro-3-pyridinyl]-1-oxophthalazin-2-yl]methyl]benzonitrile
SMILESN#Cc1ccc(Cn2nc(-c3cc(Cl)c(NCC(O)CO)nc3F)c3ccccc3c2=O)cc1
InChIInChI=1S/C24H19ClFN5O3/c25-20-9-19(22(26)29-23(20)28-11-16(33)13-32)21-17-3-1-2-4-18(17)24(34)31(30-21)12-15-7-5-14(10-27)6-8-15/h1-9,16,32-33H,11-13H2,(H,28,29)
InChIKeyWTCNPITUIDRZKR-UHFFFAOYSA-N
XLogP2.94
TPSA124.06 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.90
LogP ≤ 52.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-[5-chloro-6-(2,3-dihydroxypropylamino)-2-fluoro-3-pyridinyl]-1-oxophthalazin-2-yl]methyl]benzonitrile?
The IUPAC name of 4-[[4-[5-chloro-6-(2,3-dihydroxypropylamino)-2-fluoro-3-pyridinyl]-1-oxophthalazin-2-yl]methyl]benzonitrile (CID 146653485) is 4-[[4-[5-chloro-6-(2,3-dihydroxypropylamino)-2-fluoro-3-pyridinyl]-1-oxophthalazin-2-yl]methyl]benzonitrile.
What is the SMILES notation for 4-[[4-[5-chloro-6-(2,3-dihydroxypropylamino)-2-fluoro-3-pyridinyl]-1-oxophthalazin-2-yl]methyl]benzonitrile?
The canonical SMILES for 4-[[4-[5-chloro-6-(2,3-dihydroxypropylamino)-2-fluoro-3-pyridinyl]-1-oxophthalazin-2-yl]methyl]benzonitrile is N#Cc1ccc(Cn2nc(-c3cc(Cl)c(NCC(O)CO)nc3F)c3ccccc3c2=O)cc1.
What is the InChIKey of 4-[[4-[5-chloro-6-(2,3-dihydroxypropylamino)-2-fluoro-3-pyridinyl]-1-oxophthalazin-2-yl]methyl]benzonitrile?
The InChIKey is WTCNPITUIDRZKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19ClFN5O3/c25-20-9-19(22(26)29-23(20)28-11-16(33)13-32)21-17-3-1-2-4-18(17)24(34)31(30-21)12-15-7-5-14(10-27)6-8-15/h1-9,16,32-33H,11-13H2,(H,28,29).
What are the key properties of 4-[[4-[5-chloro-6-(2,3-dihydroxypropylamino)-2-fluoro-3-pyridinyl]-1-oxophthalazin-2-yl]methyl]benzonitrile?
4-[[4-[5-chloro-6-(2,3-dihydroxypropylamino)-2-fluoro-3-pyridinyl]-1-oxophthalazin-2-yl]methyl]benzonitrile has a molecular weight of 479.90 g/mol, XLogP of 2.94, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[5-chloro-6-(2,3-dihydroxypropylamino)-2-fluoro-3-pyridinyl]-1-oxophthalazin-2-yl]methyl]benzonitrile is sourced from PubChem (CID 146653485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).