4-[4-(4-cyanophenyl)phthalazin-1-yl]-N-(2,4-difluorophenyl)-3-methylpiperazine-1-carboxamide

C27H22F2N6O — CID 67346969

IUPAC4-[4-(4-cyanophenyl)phthalazin-1-yl]-N-(2,4-difluorophenyl)-3-methylpiperazine-1-carboxamide
SMILESCC1CN(C(=O)Nc2ccc(F)cc2F)CCN1c1nnc(-c2ccc(C#N)cc2)c2ccccc12
InChIInChI=1S/C27H22F2N6O/c1-17-16-34(27(36)31-24-11-10-20(28)14-23(24)29)12-13-35(17)26-22-5-3-2-4-21(22)25(32-33-26)19-8-6-18(15-30)7-9-19/h2-11,14,17H,12-13,16H2,1H3,(H,31,36)
InChIKeyDBNSEBGZNKSEES-UHFFFAOYSA-N
MW484.51 g/mol
LogP5.19
Rot. Bonds3

About 4-[4-(4-cyanophenyl)phthalazin-1-yl]-N-(2,4-difluorophenyl)-3-methylpiperazine-1-carboxamide

4-[4-(4-cyanophenyl)phthalazin-1-yl]-N-(2,4-difluorophenyl)-3-methylpiperazine-1-carboxamide (PubChem CID 67346969) has the molecular formula C27H22F2N6O and a molecular weight of 484.51 g/mol. Its IUPAC name is 4-[4-(4-cyanophenyl)phthalazin-1-yl]-N-(2,4-difluorophenyl)-3-methylpiperazine-1-carboxamide.

Molecular Properties

Compound Name4-[4-(4-cyanophenyl)phthalazin-1-yl]-N-(2,4-difluorophenyl)-3-methylpiperazine-1-carboxamide
PubChem CID67346969
Molecular FormulaC27H22F2N6O
Molecular Weight484.51 g/mol
Exact Mass484.18
IUPAC Name4-[4-(4-cyanophenyl)phthalazin-1-yl]-N-(2,4-difluorophenyl)-3-methylpiperazine-1-carboxamide
SMILESCC1CN(C(=O)Nc2ccc(F)cc2F)CCN1c1nnc(-c2ccc(C#N)cc2)c2ccccc12
InChIInChI=1S/C27H22F2N6O/c1-17-16-34(27(36)31-24-11-10-20(28)14-23(24)29)12-13-35(17)26-22-5-3-2-4-21(22)25(32-33-26)19-8-6-18(15-30)7-9-19/h2-11,14,17H,12-13,16H2,1H3,(H,31,36)
InChIKeyDBNSEBGZNKSEES-UHFFFAOYSA-N
XLogP5.19
TPSA85.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.51
LogP ≤ 55.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(3S)-N-(4-cyano-2-fluorophenyl)-4-[4-(4-cyanophenyl)phthalazin-1-yl]-3-methylpiperazine-1-carboxamide;hydrochloride
CID 67345347
(3S)-4-[4-(4-cyanophenyl)phthalazin-1-yl]-N-[4-fluoro-2-(trifluoromethyl)phenyl]-3-methylpiperazine-1-carboxamide
CID 67346628
(2S)-4-[4-(4-cyanophenyl)phthalazin-1-yl]-N-(2,4-difluorophenyl)-2-methylpiperazine-1-carboxamide
CID 67344069
4-[4-(4-fluorophenyl)phthalazin-1-yl]-N-[2-fluoro-4-(trifluoromethyl)phenyl]-3-methylpiperazine-1-carboxamide;hydrochloride
CID 87364438
(3S)-4-[4-(4-fluorophenyl)phthalazin-1-yl]-N-[2-fluoro-4-(trifluoromethyl)phenyl]-3-methylpiperazine-1-carboxamide;hydrochloride
CID 87364435
(3S)-N-(4-fluorophenyl)-4-[4-(4-fluorophenyl)phthalazin-1-yl]-3-methylpiperazine-1-carboxamide;hydrochloride
CID 46198404
4-[2-[(3S)-4-[4-(4-cyanophenyl)phthalazin-1-yl]-3-methylpiperazin-1-yl]-2-oxoethyl]-3-fluorobenzonitrile;hydrochloride
CID 159862942
(2S)-4-[4-(4-aminophenyl)phthalazin-1-yl]-N-(2,4-difluorophenyl)-2-methylpiperazine-1-carboxamide
CID 89060818
[4-[4-(4-fluorophenyl)phthalazin-1-yl]-3-methylpiperazin-1-yl]-phenylmethanone
CID 25153875
(2S,6R)-N-(4-cyanophenyl)-4-[4-(4-fluorophenyl)phthalazin-1-yl]-2,6-dimethylpiperazine-1-carboxamide
CID 58379072
(3S)-N-(3-chloro-4-fluorophenyl)-3-methyl-4-(4-phenylphthalazin-1-yl)piperazine-1-carboxamide;hydrochloride
CID 67345327
cyclohexyl-[4-[4-(4-fluorophenyl)phthalazin-1-yl]-3-methylpiperazin-1-yl]methanone
CID 25151066

Frequently Asked Questions

What is the IUPAC name of 4-[4-(4-cyanophenyl)phthalazin-1-yl]-N-(2,4-difluorophenyl)-3-methylpiperazine-1-carboxamide?
The IUPAC name of 4-[4-(4-cyanophenyl)phthalazin-1-yl]-N-(2,4-difluorophenyl)-3-methylpiperazine-1-carboxamide (CID 67346969) is 4-[4-(4-cyanophenyl)phthalazin-1-yl]-N-(2,4-difluorophenyl)-3-methylpiperazine-1-carboxamide.
What is the SMILES notation for 4-[4-(4-cyanophenyl)phthalazin-1-yl]-N-(2,4-difluorophenyl)-3-methylpiperazine-1-carboxamide?
The canonical SMILES for 4-[4-(4-cyanophenyl)phthalazin-1-yl]-N-(2,4-difluorophenyl)-3-methylpiperazine-1-carboxamide is CC1CN(C(=O)Nc2ccc(F)cc2F)CCN1c1nnc(-c2ccc(C#N)cc2)c2ccccc12.
What is the InChIKey of 4-[4-(4-cyanophenyl)phthalazin-1-yl]-N-(2,4-difluorophenyl)-3-methylpiperazine-1-carboxamide?
The InChIKey is DBNSEBGZNKSEES-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22F2N6O/c1-17-16-34(27(36)31-24-11-10-20(28)14-23(24)29)12-13-35(17)26-22-5-3-2-4-21(22)25(32-33-26)19-8-6-18(15-30)7-9-19/h2-11,14,17H,12-13,16H2,1H3,(H,31,36).
What are the key properties of 4-[4-(4-cyanophenyl)phthalazin-1-yl]-N-(2,4-difluorophenyl)-3-methylpiperazine-1-carboxamide?
4-[4-(4-cyanophenyl)phthalazin-1-yl]-N-(2,4-difluorophenyl)-3-methylpiperazine-1-carboxamide has a molecular weight of 484.51 g/mol, XLogP of 5.19, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(4-cyanophenyl)phthalazin-1-yl]-N-(2,4-difluorophenyl)-3-methylpiperazine-1-carboxamide is sourced from PubChem (CID 67346969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).