N,N'-diamino-N-[3-[5-[2-(5-cyano-2-fluorophenyl)ethynyl]-2-pyridinyl]-2-(2,4-difluorophenyl)-3,3-difluoro-2-hydroxypropyl]methanimidamide

C24H17F5N6O — CID 134288810

IUPACN,N'-diamino-N-[3-[5-[2-(5-cyano-2-fluorophenyl)ethynyl]-2-pyridinyl]-2-(2,4-difluorophenyl)-3,3-difluoro-2-hydroxypropyl]methanimidamide
SMILESN#Cc1ccc(F)c(C#Cc2ccc(C(F)(F)C(O)(CN(N)/C=N\N)c3ccc(F)cc3F)nc2)c1
InChIInChI=1S/C24H17F5N6O/c25-18-5-6-19(21(27)10-18)23(36,13-35(32)14-34-31)24(28,29)22-8-3-15(12-33-22)1-4-17-9-16(11-30)2-7-20(17)26/h2-3,5-10,12,14,36H,13,31-32H2/b34-14-
InChIKeyXACOANSEOONCDN-PBEOLHQGSA-N
MW500.43 g/mol
LogP2.83
Rot. Bonds6

About N,N'-diamino-N-[3-[5-[2-(5-cyano-2-fluorophenyl)ethynyl]-2-pyridinyl]-2-(2,4-difluorophenyl)-3,3-difluoro-2-hydroxypropyl]methanimidamide

N,N'-diamino-N-[3-[5-[2-(5-cyano-2-fluorophenyl)ethynyl]-2-pyridinyl]-2-(2,4-difluorophenyl)-3,3-difluoro-2-hydroxypropyl]methanimidamide (PubChem CID 134288810) has the molecular formula C24H17F5N6O and a molecular weight of 500.43 g/mol. Its IUPAC name is N,N'-diamino-N-[3-[5-[2-(5-cyano-2-fluorophenyl)ethynyl]-2-pyridinyl]-2-(2,4-difluorophenyl)-3,3-difluoro-2-hydroxypropyl]methanimidamide.

Molecular Properties

Compound NameN,N'-diamino-N-[3-[5-[2-(5-cyano-2-fluorophenyl)ethynyl]-2-pyridinyl]-2-(2,4-difluorophenyl)-3,3-difluoro-2-hydroxypropyl]methanimidamide
PubChem CID134288810
Molecular FormulaC24H17F5N6O
Molecular Weight500.43 g/mol
Exact Mass500.14
IUPAC NameN,N'-diamino-N-[3-[5-[2-(5-cyano-2-fluorophenyl)ethynyl]-2-pyridinyl]-2-(2,4-difluorophenyl)-3,3-difluoro-2-hydroxypropyl]methanimidamide
SMILESN#Cc1ccc(F)c(C#Cc2ccc(C(F)(F)C(O)(CN(N)/C=N\N)c3ccc(F)cc3F)nc2)c1
InChIInChI=1S/C24H17F5N6O/c25-18-5-6-19(21(27)10-18)23(36,13-35(32)14-34-31)24(28,29)22-8-3-15(12-33-22)1-4-17-9-16(11-30)2-7-20(17)26/h2-3,5-10,12,14,36H,13,31-32H2/b34-14-
InChIKeyXACOANSEOONCDN-PBEOLHQGSA-N
XLogP2.83
TPSA124.55 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.43
LogP ≤ 52.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N,N'-diamino-N-[3-[5-[2-(5-cyano-2-fluorophenyl)ethynyl]-2-pyridinyl]-2-(2,4-difluorophenyl)-3,3-difluoro-2-hydroxypropyl]methanimidamide?
The IUPAC name of N,N'-diamino-N-[3-[5-[2-(5-cyano-2-fluorophenyl)ethynyl]-2-pyridinyl]-2-(2,4-difluorophenyl)-3,3-difluoro-2-hydroxypropyl]methanimidamide (CID 134288810) is N,N'-diamino-N-[3-[5-[2-(5-cyano-2-fluorophenyl)ethynyl]-2-pyridinyl]-2-(2,4-difluorophenyl)-3,3-difluoro-2-hydroxypropyl]methanimidamide.
What is the SMILES notation for N,N'-diamino-N-[3-[5-[2-(5-cyano-2-fluorophenyl)ethynyl]-2-pyridinyl]-2-(2,4-difluorophenyl)-3,3-difluoro-2-hydroxypropyl]methanimidamide?
The canonical SMILES for N,N'-diamino-N-[3-[5-[2-(5-cyano-2-fluorophenyl)ethynyl]-2-pyridinyl]-2-(2,4-difluorophenyl)-3,3-difluoro-2-hydroxypropyl]methanimidamide is N#Cc1ccc(F)c(C#Cc2ccc(C(F)(F)C(O)(CN(N)/C=N\N)c3ccc(F)cc3F)nc2)c1.
What is the InChIKey of N,N'-diamino-N-[3-[5-[2-(5-cyano-2-fluorophenyl)ethynyl]-2-pyridinyl]-2-(2,4-difluorophenyl)-3,3-difluoro-2-hydroxypropyl]methanimidamide?
The InChIKey is XACOANSEOONCDN-PBEOLHQGSA-N. The full InChI is InChI=1S/C24H17F5N6O/c25-18-5-6-19(21(27)10-18)23(36,13-35(32)14-34-31)24(28,29)22-8-3-15(12-33-22)1-4-17-9-16(11-30)2-7-20(17)26/h2-3,5-10,12,14,36H,13,31-32H2/b34-14-.
What are the key properties of N,N'-diamino-N-[3-[5-[2-(5-cyano-2-fluorophenyl)ethynyl]-2-pyridinyl]-2-(2,4-difluorophenyl)-3,3-difluoro-2-hydroxypropyl]methanimidamide?
N,N'-diamino-N-[3-[5-[2-(5-cyano-2-fluorophenyl)ethynyl]-2-pyridinyl]-2-(2,4-difluorophenyl)-3,3-difluoro-2-hydroxypropyl]methanimidamide has a molecular weight of 500.43 g/mol, XLogP of 2.83, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N,N'-diamino-N-[3-[5-[2-(5-cyano-2-fluorophenyl)ethynyl]-2-pyridinyl]-2-(2,4-difluorophenyl)-3,3-difluoro-2-hydroxypropyl]methanimidamide is sourced from PubChem (CID 134288810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).