N-(3-chloro-4-fluorophenyl)-4-(pyridin-4-ylmethyl)phthalazin-1-amine;ethane

C22H20ClFN4 — CID 91595451

IUPACN-(3-chloro-4-fluorophenyl)-4-(pyridin-4-ylmethyl)phthalazin-1-amine;ethane
SMILESCC.Fc1ccc(Nc2nnc(Cc3ccncc3)c3ccccc23)cc1Cl
InChIInChI=1S/C20H14ClFN4.C2H6/c21-17-12-14(5-6-18(17)22)24-20-16-4-2-1-3-15(16)19(25-26-20)11-13-7-9-23-10-8-13;1-2/h1-10,12H,11H2,(H,24,26);1-2H3
InChIKeyRPNCSQZYVBPXNR-UHFFFAOYSA-N
MW394.88 g/mol
LogP6.18
Rot. Bonds4

About N-(3-chloro-4-fluorophenyl)-4-(pyridin-4-ylmethyl)phthalazin-1-amine;ethane

N-(3-chloro-4-fluorophenyl)-4-(pyridin-4-ylmethyl)phthalazin-1-amine;ethane (PubChem CID 91595451) has the molecular formula C22H20ClFN4 and a molecular weight of 394.88 g/mol. Its IUPAC name is N-(3-chloro-4-fluorophenyl)-4-(pyridin-4-ylmethyl)phthalazin-1-amine;ethane.

Molecular Properties

Compound NameN-(3-chloro-4-fluorophenyl)-4-(pyridin-4-ylmethyl)phthalazin-1-amine;ethane
PubChem CID91595451
Molecular FormulaC22H20ClFN4
Molecular Weight394.88 g/mol
Exact Mass394.14
IUPAC NameN-(3-chloro-4-fluorophenyl)-4-(pyridin-4-ylmethyl)phthalazin-1-amine;ethane
SMILESCC.Fc1ccc(Nc2nnc(Cc3ccncc3)c3ccccc23)cc1Cl
InChIInChI=1S/C20H14ClFN4.C2H6/c21-17-12-14(5-6-18(17)22)24-20-16-4-2-1-3-15(16)19(25-26-20)11-13-7-9-23-10-8-13;1-2/h1-10,12H,11H2,(H,24,26);1-2H3
InChIKeyRPNCSQZYVBPXNR-UHFFFAOYSA-N
XLogP6.18
TPSA50.70 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.88
LogP ≤ 56.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(4-chlorophenyl)-4-(pyridin-4-ylmethyl)phthalazin-1-amine;methane
CID 159919598
N-(4-chlorophenyl)-4-(pyridin-4-ylmethyl)phthalazin-1-amine;methanesulfonic acid
CID 71584923
N-(3-chloro-4-fluorophenyl)-4-[(3,4-difluorophenyl)sulfanylmethyl]phthalazin-1-amine
CID 91226318
N-[4-[[4-(pyridin-4-ylmethyl)phthalazin-1-yl]amino]phenyl]acetamide
CID 22741957
azanium;N-(4-chlorophenyl)-4-(pyridin-4-ylmethyl)phthalazin-1-amine;pentanedioic acid
CID 15604672
1-N-(4-chlorophenyl)-4-(pyridin-4-ylmethyl)phthalazine-1,7-diamine
CID 6419378
N-[4-(4-chloroanilino)-1-(pyridin-4-ylmethyl)phthalazin-6-yl]acetamide
CID 22741999
N-(4-chlorophenyl)-8-methyl-4-(pyridin-4-ylmethyl)phthalazin-1-amine
CID 102369950
4-benzyl-N-(3-chloro-4-fluorophenyl)phthalazin-1-amine;6,7-bis(2-methoxyethoxy)-N-(3-prop-1-ynylphenyl)quinazolin-4-amine;ethane;N-(3-ethynylphenyl)-6,7-bis(2-methoxyethoxy)quinazolin-4-amine;N-(3-ethynylphenyl)-6-(2-methoxyethoxy)-7-propoxyquinazolin-4-amine;N-(3-ethynylphenyl)-7-(2-methoxyethoxy)-6-propoxyquinazolin-4-amine;N-phenyl-4-(pyridin-4-ylmethyl)phthalazin-1-amine
CID 161342430
N-(4-fluorophenyl)-4-(pyridin-3-ylmethyl)phthalazin-1-amine
CID 53298155
N-[4-(pyridin-4-ylmethyl)phthalazin-1-yl]-1,3-benzoxazol-2-amine
CID 155312648
3-chloro-4-fluoro-N-(2-pyridin-4-ylethyl)aniline
CID 83107247

Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-4-fluorophenyl)-4-(pyridin-4-ylmethyl)phthalazin-1-amine;ethane?
The IUPAC name of N-(3-chloro-4-fluorophenyl)-4-(pyridin-4-ylmethyl)phthalazin-1-amine;ethane (CID 91595451) is N-(3-chloro-4-fluorophenyl)-4-(pyridin-4-ylmethyl)phthalazin-1-amine;ethane.
What is the SMILES notation for N-(3-chloro-4-fluorophenyl)-4-(pyridin-4-ylmethyl)phthalazin-1-amine;ethane?
The canonical SMILES for N-(3-chloro-4-fluorophenyl)-4-(pyridin-4-ylmethyl)phthalazin-1-amine;ethane is CC.Fc1ccc(Nc2nnc(Cc3ccncc3)c3ccccc23)cc1Cl.
What is the InChIKey of N-(3-chloro-4-fluorophenyl)-4-(pyridin-4-ylmethyl)phthalazin-1-amine;ethane?
The InChIKey is RPNCSQZYVBPXNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14ClFN4.C2H6/c21-17-12-14(5-6-18(17)22)24-20-16-4-2-1-3-15(16)19(25-26-20)11-13-7-9-23-10-8-13;1-2/h1-10,12H,11H2,(H,24,26);1-2H3.
What are the key properties of N-(3-chloro-4-fluorophenyl)-4-(pyridin-4-ylmethyl)phthalazin-1-amine;ethane?
N-(3-chloro-4-fluorophenyl)-4-(pyridin-4-ylmethyl)phthalazin-1-amine;ethane has a molecular weight of 394.88 g/mol, XLogP of 6.18, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-4-fluorophenyl)-4-(pyridin-4-ylmethyl)phthalazin-1-amine;ethane is sourced from PubChem (CID 91595451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).