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

C27H22F2N6O — CID 67344069

IUPAC(2S)-4-[4-(4-cyanophenyl)phthalazin-1-yl]-N-(2,4-difluorophenyl)-2-methylpiperazine-1-carboxamide
SMILESC[C@H]1CN(c2nnc(-c3ccc(C#N)cc3)c3ccccc23)CCN1C(=O)Nc1ccc(F)cc1F
InChIInChI=1S/C27H22F2N6O/c1-17-16-34(12-13-35(17)27(36)31-24-11-10-20(28)14-23(24)29)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)/t17-/m0/s1
InChIKeyWRHOJEQQJQYBIE-KRWDZBQOSA-N
MW484.51 g/mol
LogP5.19
Rot. Bonds3

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

(2S)-4-[4-(4-cyanophenyl)phthalazin-1-yl]-N-(2,4-difluorophenyl)-2-methylpiperazine-1-carboxamide (PubChem CID 67344069) has the molecular formula C27H22F2N6O and a molecular weight of 484.51 g/mol. Its IUPAC name is (2S)-4-[4-(4-cyanophenyl)phthalazin-1-yl]-N-(2,4-difluorophenyl)-2-methylpiperazine-1-carboxamide.

Molecular Properties

Compound Name(2S)-4-[4-(4-cyanophenyl)phthalazin-1-yl]-N-(2,4-difluorophenyl)-2-methylpiperazine-1-carboxamide
PubChem CID67344069
Molecular FormulaC27H22F2N6O
Molecular Weight484.51 g/mol
Exact Mass484.18
IUPAC Name(2S)-4-[4-(4-cyanophenyl)phthalazin-1-yl]-N-(2,4-difluorophenyl)-2-methylpiperazine-1-carboxamide
SMILESC[C@H]1CN(c2nnc(-c3ccc(C#N)cc3)c3ccccc23)CCN1C(=O)Nc1ccc(F)cc1F
InChIInChI=1S/C27H22F2N6O/c1-17-16-34(12-13-35(17)27(36)31-24-11-10-20(28)14-23(24)29)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)/t17-/m0/s1
InChIKeyWRHOJEQQJQYBIE-KRWDZBQOSA-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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Frequently Asked Questions

What is the IUPAC name of (2S)-4-[4-(4-cyanophenyl)phthalazin-1-yl]-N-(2,4-difluorophenyl)-2-methylpiperazine-1-carboxamide?
The IUPAC name of (2S)-4-[4-(4-cyanophenyl)phthalazin-1-yl]-N-(2,4-difluorophenyl)-2-methylpiperazine-1-carboxamide (CID 67344069) is (2S)-4-[4-(4-cyanophenyl)phthalazin-1-yl]-N-(2,4-difluorophenyl)-2-methylpiperazine-1-carboxamide.
What is the SMILES notation for (2S)-4-[4-(4-cyanophenyl)phthalazin-1-yl]-N-(2,4-difluorophenyl)-2-methylpiperazine-1-carboxamide?
The canonical SMILES for (2S)-4-[4-(4-cyanophenyl)phthalazin-1-yl]-N-(2,4-difluorophenyl)-2-methylpiperazine-1-carboxamide is C[C@H]1CN(c2nnc(-c3ccc(C#N)cc3)c3ccccc23)CCN1C(=O)Nc1ccc(F)cc1F.
What is the InChIKey of (2S)-4-[4-(4-cyanophenyl)phthalazin-1-yl]-N-(2,4-difluorophenyl)-2-methylpiperazine-1-carboxamide?
The InChIKey is WRHOJEQQJQYBIE-KRWDZBQOSA-N. The full InChI is InChI=1S/C27H22F2N6O/c1-17-16-34(12-13-35(17)27(36)31-24-11-10-20(28)14-23(24)29)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)/t17-/m0/s1.
What are the key properties of (2S)-4-[4-(4-cyanophenyl)phthalazin-1-yl]-N-(2,4-difluorophenyl)-2-methylpiperazine-1-carboxamide?
(2S)-4-[4-(4-cyanophenyl)phthalazin-1-yl]-N-(2,4-difluorophenyl)-2-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 (2S)-4-[4-(4-cyanophenyl)phthalazin-1-yl]-N-(2,4-difluorophenyl)-2-methylpiperazine-1-carboxamide is sourced from PubChem (CID 67344069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).