(2S)-2,5-diamino-N-[3,4-bis[2-(2,3,5,6-tetrafluoro-4-pyridinyl)ethynyl]phenyl]pentanamide;dihydrochloride

C25H17Cl2F8N5O — CID 71470275

IUPAC(2S)-2,5-diamino-N-[3,4-bis[2-(2,3,5,6-tetrafluoro-4-pyridinyl)ethynyl]phenyl]pentanamide;dihydrochloride
SMILESCl.Cl.NCCC[C@H](N)C(=O)Nc1ccc(C#Cc2c(F)c(F)nc(F)c2F)c(C#Cc2c(F)c(F)nc(F)c2F)c1
InChIInChI=1S/C25H15F8N5O.2ClH/c26-17-14(18(27)22(31)37-21(17)30)7-4-11-3-6-13(36-25(39)16(35)2-1-9-34)10-12(11)5-8-15-19(28)23(32)38-24(33)20(15)29;;/h3,6,10,16H,1-2,9,34-35H2,(H,36,39);2*1H/t16-;;/m0../s1
InChIKeyHXOZHCOCLXJXHP-SQKCAUCHSA-N
MW626.34 g/mol
LogP4.24
Rot. Bonds5

About (2S)-2,5-diamino-N-[3,4-bis[2-(2,3,5,6-tetrafluoro-4-pyridinyl)ethynyl]phenyl]pentanamide;dihydrochloride

(2S)-2,5-diamino-N-[3,4-bis[2-(2,3,5,6-tetrafluoro-4-pyridinyl)ethynyl]phenyl]pentanamide;dihydrochloride (PubChem CID 71470275) has the molecular formula C25H17Cl2F8N5O and a molecular weight of 626.34 g/mol. Its IUPAC name is (2S)-2,5-diamino-N-[3,4-bis[2-(2,3,5,6-tetrafluoro-4-pyridinyl)ethynyl]phenyl]pentanamide;dihydrochloride.

Molecular Properties

Compound Name(2S)-2,5-diamino-N-[3,4-bis[2-(2,3,5,6-tetrafluoro-4-pyridinyl)ethynyl]phenyl]pentanamide;dihydrochloride
PubChem CID71470275
Molecular FormulaC25H17Cl2F8N5O
Molecular Weight626.34 g/mol
Exact Mass625.07
IUPAC Name(2S)-2,5-diamino-N-[3,4-bis[2-(2,3,5,6-tetrafluoro-4-pyridinyl)ethynyl]phenyl]pentanamide;dihydrochloride
SMILESCl.Cl.NCCC[C@H](N)C(=O)Nc1ccc(C#Cc2c(F)c(F)nc(F)c2F)c(C#Cc2c(F)c(F)nc(F)c2F)c1
InChIInChI=1S/C25H15F8N5O.2ClH/c26-17-14(18(27)22(31)37-21(17)30)7-4-11-3-6-13(36-25(39)16(35)2-1-9-34)10-12(11)5-8-15-19(28)23(32)38-24(33)20(15)29;;/h3,6,10,16H,1-2,9,34-35H2,(H,36,39);2*1H/t16-;;/m0../s1
InChIKeyHXOZHCOCLXJXHP-SQKCAUCHSA-N
XLogP4.24
TPSA106.92 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500626.34
LogP ≤ 54.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-2,5-diamino-N-[3,4-bis[2-(2,3,5,6-tetrafluoro-4-pyridinyl)ethynyl]phenyl]pentanamide;dihydrochloride?
The IUPAC name of (2S)-2,5-diamino-N-[3,4-bis[2-(2,3,5,6-tetrafluoro-4-pyridinyl)ethynyl]phenyl]pentanamide;dihydrochloride (CID 71470275) is (2S)-2,5-diamino-N-[3,4-bis[2-(2,3,5,6-tetrafluoro-4-pyridinyl)ethynyl]phenyl]pentanamide;dihydrochloride.
What is the SMILES notation for (2S)-2,5-diamino-N-[3,4-bis[2-(2,3,5,6-tetrafluoro-4-pyridinyl)ethynyl]phenyl]pentanamide;dihydrochloride?
The canonical SMILES for (2S)-2,5-diamino-N-[3,4-bis[2-(2,3,5,6-tetrafluoro-4-pyridinyl)ethynyl]phenyl]pentanamide;dihydrochloride is Cl.Cl.NCCC[C@H](N)C(=O)Nc1ccc(C#Cc2c(F)c(F)nc(F)c2F)c(C#Cc2c(F)c(F)nc(F)c2F)c1.
What is the InChIKey of (2S)-2,5-diamino-N-[3,4-bis[2-(2,3,5,6-tetrafluoro-4-pyridinyl)ethynyl]phenyl]pentanamide;dihydrochloride?
The InChIKey is HXOZHCOCLXJXHP-SQKCAUCHSA-N. The full InChI is InChI=1S/C25H15F8N5O.2ClH/c26-17-14(18(27)22(31)37-21(17)30)7-4-11-3-6-13(36-25(39)16(35)2-1-9-34)10-12(11)5-8-15-19(28)23(32)38-24(33)20(15)29;;/h3,6,10,16H,1-2,9,34-35H2,(H,36,39);2*1H/t16-;;/m0../s1.
What are the key properties of (2S)-2,5-diamino-N-[3,4-bis[2-(2,3,5,6-tetrafluoro-4-pyridinyl)ethynyl]phenyl]pentanamide;dihydrochloride?
(2S)-2,5-diamino-N-[3,4-bis[2-(2,3,5,6-tetrafluoro-4-pyridinyl)ethynyl]phenyl]pentanamide;dihydrochloride has a molecular weight of 626.34 g/mol, XLogP of 4.24, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2,5-diamino-N-[3,4-bis[2-(2,3,5,6-tetrafluoro-4-pyridinyl)ethynyl]phenyl]pentanamide;dihydrochloride is sourced from PubChem (CID 71470275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).