N'-[2-[4-[(3S)-3-(3-cyano-5-fluorophenyl)-3,4-dihydropyrazole-2-carbonyl]piperazin-1-yl]-5-fluoropyrimidin-4-yl]-N-hydrazinylideneethanimidamide

C21H21F2N11O — CID 168824081

IUPACN'-[2-[4-[(3S)-3-(3-cyano-5-fluorophenyl)-3,4-dihydropyrazole-2-carbonyl]piperazin-1-yl]-5-fluoropyrimidin-4-yl]-N-hydrazinylideneethanimidamide
SMILESCC(/N=N/N)=N\c1nc(N2CCN(C(=O)N3N=CC[C@H]3c3cc(F)cc(C#N)c3)CC2)ncc1F
InChIInChI=1S/C21H21F2N11O/c1-13(30-31-25)28-19-17(23)12-26-20(29-19)32-4-6-33(7-5-32)21(35)34-18(2-3-27-34)15-8-14(11-24)9-16(22)10-15/h3,8-10,12,18H,2,4-7H2,1H3,(H2,25,26,28,29,30)/t18-/m0/s1
InChIKeyCMBIITYKSKZUAU-SFHVURJKSA-N
MW481.47 g/mol
LogP2.68
Rot. Bonds3

About N'-[2-[4-[(3S)-3-(3-cyano-5-fluorophenyl)-3,4-dihydropyrazole-2-carbonyl]piperazin-1-yl]-5-fluoropyrimidin-4-yl]-N-hydrazinylideneethanimidamide

N'-[2-[4-[(3S)-3-(3-cyano-5-fluorophenyl)-3,4-dihydropyrazole-2-carbonyl]piperazin-1-yl]-5-fluoropyrimidin-4-yl]-N-hydrazinylideneethanimidamide (PubChem CID 168824081) has the molecular formula C21H21F2N11O and a molecular weight of 481.47 g/mol. Its IUPAC name is N'-[2-[4-[(3S)-3-(3-cyano-5-fluorophenyl)-3,4-dihydropyrazole-2-carbonyl]piperazin-1-yl]-5-fluoropyrimidin-4-yl]-N-hydrazinylideneethanimidamide.

Molecular Properties

Compound NameN'-[2-[4-[(3S)-3-(3-cyano-5-fluorophenyl)-3,4-dihydropyrazole-2-carbonyl]piperazin-1-yl]-5-fluoropyrimidin-4-yl]-N-hydrazinylideneethanimidamide
PubChem CID168824081
Molecular FormulaC21H21F2N11O
Molecular Weight481.47 g/mol
Exact Mass481.19
IUPAC NameN'-[2-[4-[(3S)-3-(3-cyano-5-fluorophenyl)-3,4-dihydropyrazole-2-carbonyl]piperazin-1-yl]-5-fluoropyrimidin-4-yl]-N-hydrazinylideneethanimidamide
SMILESCC(/N=N/N)=N\c1nc(N2CCN(C(=O)N3N=CC[C@H]3c3cc(F)cc(C#N)c3)CC2)ncc1F
InChIInChI=1S/C21H21F2N11O/c1-13(30-31-25)28-19-17(23)12-26-20(29-19)32-4-6-33(7-5-32)21(35)34-18(2-3-27-34)15-8-14(11-24)9-16(22)10-15/h3,8-10,12,18H,2,4-7H2,1H3,(H2,25,26,28,29,30)/t18-/m0/s1
InChIKeyCMBIITYKSKZUAU-SFHVURJKSA-N
XLogP2.68
TPSA151.82 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.47
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

1-[2-[4-[(3S)-3-(3-cyano-5-fluorophenyl)-3,4-dihydropyrazole-2-carbonyl]piperazin-1-yl]-5-fluoropyrimidin-4-yl]pyrazole-4-carbonitrile
CID 167435897
3-fluoro-5-[(3S)-2-[4-[5-fluoro-4-(5-methylpyrazol-1-yl)pyrimidin-2-yl]piperazine-1-carbonyl]-3,4-dihydropyrazol-3-yl]benzonitrile
CID 166859392
3-[2-[4-[4-(3-chloro-1,2,4-triazol-1-yl)-5-fluoropyrimidin-2-yl]piperazine-1-carbonyl]-3,4-dihydropyrazol-3-yl]-5-fluorobenzonitrile
CID 175393860
3-[(3S)-2-[4-[4-(2-ethyl-1,2,4-triazol-3-yl)-5-fluoropyrimidin-2-yl]piperazine-1-carbonyl]-3,4-dihydropyrazol-3-yl]-5-fluorobenzonitrile
CID 166859408
3-fluoro-5-[(3S)-2-[4-[5-fluoro-4-[5-(fluoromethyl)-2-methyl-1,2,4-triazol-3-yl]pyrimidin-2-yl]piperazine-1-carbonyl]-3,4-dihydropyrazol-3-yl]benzonitrile
CID 163486155
azetidin-1-yl-[2-[4-[3-(3,5-difluorophenyl)-3,4-dihydropyrazole-2-carbonyl]piperazin-1-yl]-5-fluoropyrimidin-4-yl]methanone
CID 166860427
[2-[4-[(3S)-3-(3,5-difluorophenyl)-3,4-dihydropyrazole-2-carbonyl]piperazin-1-yl]-5-fluoropyrimidin-4-yl]-piperidin-1-ylmethanone
CID 166860965
3-[2-[4-[(3S)-3-(3-cyano-5-fluorophenyl)-3,4-dihydropyrazole-2-carbonyl]piperazin-1-yl]-5-fluoropyrimidin-4-yl]-1-ethanimidoyl-1-ethylurea
CID 166859404
3-fluoro-5-[(3S)-2-[4-[5-fluoro-4-(3-isocyanopyrazol-1-yl)pyrimidin-2-yl]piperazine-1-carbonyl]-3,4-dihydropyrazol-3-yl]benzonitrile
CID 168824059
[4-[4-[(Z)-2-amino-1-[amino(methyl)amino]prop-1-enyl]-5-fluoropyrimidin-2-yl]piperazin-1-yl]-[3-(3,5-difluorophenyl)-3,4-dihydropyrazol-2-yl]methanone
CID 166859618
2-[4-[(3S)-3-(3,5-difluorophenyl)-3,4-dihydropyrazole-2-carbonyl]piperazin-1-yl]-N-ethyl-5-fluoro-N-methylpyrimidine-4-carboxamide
CID 166860421
[2-[4-[(3S)-3-(3,5-difluorophenyl)-3,4-dihydropyrazole-2-carbonyl]piperazin-1-yl]-5-fluoropyrimidin-4-yl]-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]methanone
CID 166860961

Frequently Asked Questions

What is the IUPAC name of N'-[2-[4-[(3S)-3-(3-cyano-5-fluorophenyl)-3,4-dihydropyrazole-2-carbonyl]piperazin-1-yl]-5-fluoropyrimidin-4-yl]-N-hydrazinylideneethanimidamide?
The IUPAC name of N'-[2-[4-[(3S)-3-(3-cyano-5-fluorophenyl)-3,4-dihydropyrazole-2-carbonyl]piperazin-1-yl]-5-fluoropyrimidin-4-yl]-N-hydrazinylideneethanimidamide (CID 168824081) is N'-[2-[4-[(3S)-3-(3-cyano-5-fluorophenyl)-3,4-dihydropyrazole-2-carbonyl]piperazin-1-yl]-5-fluoropyrimidin-4-yl]-N-hydrazinylideneethanimidamide.
What is the SMILES notation for N'-[2-[4-[(3S)-3-(3-cyano-5-fluorophenyl)-3,4-dihydropyrazole-2-carbonyl]piperazin-1-yl]-5-fluoropyrimidin-4-yl]-N-hydrazinylideneethanimidamide?
The canonical SMILES for N'-[2-[4-[(3S)-3-(3-cyano-5-fluorophenyl)-3,4-dihydropyrazole-2-carbonyl]piperazin-1-yl]-5-fluoropyrimidin-4-yl]-N-hydrazinylideneethanimidamide is CC(/N=N/N)=N\c1nc(N2CCN(C(=O)N3N=CC[C@H]3c3cc(F)cc(C#N)c3)CC2)ncc1F.
What is the InChIKey of N'-[2-[4-[(3S)-3-(3-cyano-5-fluorophenyl)-3,4-dihydropyrazole-2-carbonyl]piperazin-1-yl]-5-fluoropyrimidin-4-yl]-N-hydrazinylideneethanimidamide?
The InChIKey is CMBIITYKSKZUAU-SFHVURJKSA-N. The full InChI is InChI=1S/C21H21F2N11O/c1-13(30-31-25)28-19-17(23)12-26-20(29-19)32-4-6-33(7-5-32)21(35)34-18(2-3-27-34)15-8-14(11-24)9-16(22)10-15/h3,8-10,12,18H,2,4-7H2,1H3,(H2,25,26,28,29,30)/t18-/m0/s1.
What are the key properties of N'-[2-[4-[(3S)-3-(3-cyano-5-fluorophenyl)-3,4-dihydropyrazole-2-carbonyl]piperazin-1-yl]-5-fluoropyrimidin-4-yl]-N-hydrazinylideneethanimidamide?
N'-[2-[4-[(3S)-3-(3-cyano-5-fluorophenyl)-3,4-dihydropyrazole-2-carbonyl]piperazin-1-yl]-5-fluoropyrimidin-4-yl]-N-hydrazinylideneethanimidamide has a molecular weight of 481.47 g/mol, XLogP of 2.68, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[2-[4-[(3S)-3-(3-cyano-5-fluorophenyl)-3,4-dihydropyrazole-2-carbonyl]piperazin-1-yl]-5-fluoropyrimidin-4-yl]-N-hydrazinylideneethanimidamide is sourced from PubChem (CID 168824081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).