(2S)-2,6-diamino-N-[2-[2-(2,3,5,6-tetrafluoro-4-pyridinyl)ethynyl]phenyl]hexanamide

C19H18F4N4O — CID 71000877

IUPAC(2S)-2,6-diamino-N-[2-[2-(2,3,5,6-tetrafluoro-4-pyridinyl)ethynyl]phenyl]hexanamide
SMILESNCCCC[C@H](N)C(=O)Nc1ccccc1C#Cc1c(F)c(F)nc(F)c1F
InChIInChI=1S/C19H18F4N4O/c20-15-12(16(21)18(23)27-17(15)22)9-8-11-5-1-2-7-14(11)26-19(28)13(25)6-3-4-10-24/h1-2,5,7,13H,3-4,6,10,24-25H2,(H,26,28)/t13-/m0/s1
InChIKeyNWMLWNVDLGQIOB-ZDUSSCGKSA-N
MW394.37 g/mol
LogP2.43
Rot. Bonds6

About (2S)-2,6-diamino-N-[2-[2-(2,3,5,6-tetrafluoro-4-pyridinyl)ethynyl]phenyl]hexanamide

(2S)-2,6-diamino-N-[2-[2-(2,3,5,6-tetrafluoro-4-pyridinyl)ethynyl]phenyl]hexanamide (PubChem CID 71000877) has the molecular formula C19H18F4N4O and a molecular weight of 394.37 g/mol. Its IUPAC name is (2S)-2,6-diamino-N-[2-[2-(2,3,5,6-tetrafluoro-4-pyridinyl)ethynyl]phenyl]hexanamide.

Molecular Properties

Compound Name(2S)-2,6-diamino-N-[2-[2-(2,3,5,6-tetrafluoro-4-pyridinyl)ethynyl]phenyl]hexanamide
PubChem CID71000877
Molecular FormulaC19H18F4N4O
Molecular Weight394.37 g/mol
Exact Mass394.14
IUPAC Name(2S)-2,6-diamino-N-[2-[2-(2,3,5,6-tetrafluoro-4-pyridinyl)ethynyl]phenyl]hexanamide
SMILESNCCCC[C@H](N)C(=O)Nc1ccccc1C#Cc1c(F)c(F)nc(F)c1F
InChIInChI=1S/C19H18F4N4O/c20-15-12(16(21)18(23)27-17(15)22)9-8-11-5-1-2-7-14(11)26-19(28)13(25)6-3-4-10-24/h1-2,5,7,13H,3-4,6,10,24-25H2,(H,26,28)/t13-/m0/s1
InChIKeyNWMLWNVDLGQIOB-ZDUSSCGKSA-N
XLogP2.43
TPSA94.03 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.37
LogP ≤ 52.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2,6-diamino-N-[2-[2-(2,3,5,6-tetrafluoro-4-pyridinyl)ethynyl]phenyl]hexanamide;dihydrochloride
CID 71470278
2,6-diamino-N-[3-[2-(2,3,5,6-tetrafluoro-4-pyridinyl)ethynyl]phenyl]hexanamide;dihydrochloride
CID 78078643
(2S)-2,5-diamino-N-[3,4-bis[2-(2,3,5,6-tetrafluoro-4-pyridinyl)ethynyl]phenyl]pentanamide;dihydrochloride
CID 71470275
(2S)-2,6-diamino-N-(2-hydroxyphenyl)hexanamide
CID 172827982
(2S)-2-amino-5-[(2-aminoacetyl)amino]-N-[4-[2-(2,3,5,6-tetrafluoro-4-pyridinyl)ethynyl]phenyl]pentanamide
CID 134143150
2,6-diamino-N-[3,5-bis(2-phenylethynyl)phenyl]hexanamide
CID 70974540
2,3-diamino-N-[2-amino-3-oxo-3-[4-[2-(2,3,5,6-tetrafluoro-4-pyridinyl)ethynyl]anilino]propyl]propanamide
CID 71000853
2-amino-6-[(2-amino-3-phenylpropanoyl)amino]-N-[4-(2,3,5,6-tetrafluoro-4-pyridinyl)phenyl]hexanamide
CID 71003915
2,6-diamino-N-(5,6-diamino-2-pyridinyl)hexanamide
CID 164908599
(2S)-N-[3-(acridin-9-ylamino)-5-(hydroxymethyl)phenyl]-2,6-diaminohexanamide
CID 21359233
(2S)-2,6-diamino-N-(benzenesulfonyl)hexanamide
CID 67920805
carbonic acid;(2S)-2,5-diamino-N-naphthalen-2-ylpentanamide
CID 90473324

Frequently Asked Questions

What is the IUPAC name of (2S)-2,6-diamino-N-[2-[2-(2,3,5,6-tetrafluoro-4-pyridinyl)ethynyl]phenyl]hexanamide?
The IUPAC name of (2S)-2,6-diamino-N-[2-[2-(2,3,5,6-tetrafluoro-4-pyridinyl)ethynyl]phenyl]hexanamide (CID 71000877) is (2S)-2,6-diamino-N-[2-[2-(2,3,5,6-tetrafluoro-4-pyridinyl)ethynyl]phenyl]hexanamide.
What is the SMILES notation for (2S)-2,6-diamino-N-[2-[2-(2,3,5,6-tetrafluoro-4-pyridinyl)ethynyl]phenyl]hexanamide?
The canonical SMILES for (2S)-2,6-diamino-N-[2-[2-(2,3,5,6-tetrafluoro-4-pyridinyl)ethynyl]phenyl]hexanamide is NCCCC[C@H](N)C(=O)Nc1ccccc1C#Cc1c(F)c(F)nc(F)c1F.
What is the InChIKey of (2S)-2,6-diamino-N-[2-[2-(2,3,5,6-tetrafluoro-4-pyridinyl)ethynyl]phenyl]hexanamide?
The InChIKey is NWMLWNVDLGQIOB-ZDUSSCGKSA-N. The full InChI is InChI=1S/C19H18F4N4O/c20-15-12(16(21)18(23)27-17(15)22)9-8-11-5-1-2-7-14(11)26-19(28)13(25)6-3-4-10-24/h1-2,5,7,13H,3-4,6,10,24-25H2,(H,26,28)/t13-/m0/s1.
What are the key properties of (2S)-2,6-diamino-N-[2-[2-(2,3,5,6-tetrafluoro-4-pyridinyl)ethynyl]phenyl]hexanamide?
(2S)-2,6-diamino-N-[2-[2-(2,3,5,6-tetrafluoro-4-pyridinyl)ethynyl]phenyl]hexanamide has a molecular weight of 394.37 g/mol, XLogP of 2.43, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2,6-diamino-N-[2-[2-(2,3,5,6-tetrafluoro-4-pyridinyl)ethynyl]phenyl]hexanamide is sourced from PubChem (CID 71000877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).