2-[4-(6-amino-4-fluoro-3-pyridinyl)phenyl]-N-[(Z)-1-amino-3-hydroxy-3-[1-(trifluoromethyl)cyclopropyl]prop-2-enyl]acetamide

C20H20F4N4O2 — CID 70797548

IUPAC2-[4-(6-amino-4-fluoro-3-pyridinyl)phenyl]-N-[(Z)-1-amino-3-hydroxy-3-[1-(trifluoromethyl)cyclopropyl]prop-2-enyl]acetamide
SMILESNc1cc(F)c(-c2ccc(CC(=O)NC(N)/C=C(\O)C3(C(F)(F)F)CC3)cc2)cn1
InChIInChI=1S/C20H20F4N4O2/c21-14-8-16(25)27-10-13(14)12-3-1-11(2-4-12)7-18(30)28-17(26)9-15(29)19(5-6-19)20(22,23)24/h1-4,8-10,17,29H,5-7,26H2,(H2,25,27)(H,28,30)/b15-9-
InChIKeyGAOYKYPIIVZHGW-DHDCSXOGSA-N
MW424.40 g/mol
LogP3.20
Rot. Bonds6

About 2-[4-(6-amino-4-fluoro-3-pyridinyl)phenyl]-N-[(Z)-1-amino-3-hydroxy-3-[1-(trifluoromethyl)cyclopropyl]prop-2-enyl]acetamide

2-[4-(6-amino-4-fluoro-3-pyridinyl)phenyl]-N-[(Z)-1-amino-3-hydroxy-3-[1-(trifluoromethyl)cyclopropyl]prop-2-enyl]acetamide (PubChem CID 70797548) has the molecular formula C20H20F4N4O2 and a molecular weight of 424.40 g/mol. Its IUPAC name is 2-[4-(6-amino-4-fluoro-3-pyridinyl)phenyl]-N-[(Z)-1-amino-3-hydroxy-3-[1-(trifluoromethyl)cyclopropyl]prop-2-enyl]acetamide.

Molecular Properties

Compound Name2-[4-(6-amino-4-fluoro-3-pyridinyl)phenyl]-N-[(Z)-1-amino-3-hydroxy-3-[1-(trifluoromethyl)cyclopropyl]prop-2-enyl]acetamide
PubChem CID70797548
Molecular FormulaC20H20F4N4O2
Molecular Weight424.40 g/mol
Exact Mass424.15
IUPAC Name2-[4-(6-amino-4-fluoro-3-pyridinyl)phenyl]-N-[(Z)-1-amino-3-hydroxy-3-[1-(trifluoromethyl)cyclopropyl]prop-2-enyl]acetamide
SMILESNc1cc(F)c(-c2ccc(CC(=O)NC(N)/C=C(\O)C3(C(F)(F)F)CC3)cc2)cn1
InChIInChI=1S/C20H20F4N4O2/c21-14-8-16(25)27-10-13(14)12-3-1-11(2-4-12)7-18(30)28-17(26)9-15(29)19(5-6-19)20(22,23)24/h1-4,8-10,17,29H,5-7,26H2,(H2,25,27)(H,28,30)/b15-9-
InChIKeyGAOYKYPIIVZHGW-DHDCSXOGSA-N
XLogP3.20
TPSA114.26 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.40
LogP ≤ 53.20
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(6-amino-4-fluoro-3-pyridinyl)phenyl]-N-[(Z)-1-amino-3-hydroxy-3-[1-(trifluoromethyl)cyclopropyl]prop-2-enyl]acetamide?
The IUPAC name of 2-[4-(6-amino-4-fluoro-3-pyridinyl)phenyl]-N-[(Z)-1-amino-3-hydroxy-3-[1-(trifluoromethyl)cyclopropyl]prop-2-enyl]acetamide (CID 70797548) is 2-[4-(6-amino-4-fluoro-3-pyridinyl)phenyl]-N-[(Z)-1-amino-3-hydroxy-3-[1-(trifluoromethyl)cyclopropyl]prop-2-enyl]acetamide.
What is the SMILES notation for 2-[4-(6-amino-4-fluoro-3-pyridinyl)phenyl]-N-[(Z)-1-amino-3-hydroxy-3-[1-(trifluoromethyl)cyclopropyl]prop-2-enyl]acetamide?
The canonical SMILES for 2-[4-(6-amino-4-fluoro-3-pyridinyl)phenyl]-N-[(Z)-1-amino-3-hydroxy-3-[1-(trifluoromethyl)cyclopropyl]prop-2-enyl]acetamide is Nc1cc(F)c(-c2ccc(CC(=O)NC(N)/C=C(\O)C3(C(F)(F)F)CC3)cc2)cn1.
What is the InChIKey of 2-[4-(6-amino-4-fluoro-3-pyridinyl)phenyl]-N-[(Z)-1-amino-3-hydroxy-3-[1-(trifluoromethyl)cyclopropyl]prop-2-enyl]acetamide?
The InChIKey is GAOYKYPIIVZHGW-DHDCSXOGSA-N. The full InChI is InChI=1S/C20H20F4N4O2/c21-14-8-16(25)27-10-13(14)12-3-1-11(2-4-12)7-18(30)28-17(26)9-15(29)19(5-6-19)20(22,23)24/h1-4,8-10,17,29H,5-7,26H2,(H2,25,27)(H,28,30)/b15-9-.
What are the key properties of 2-[4-(6-amino-4-fluoro-3-pyridinyl)phenyl]-N-[(Z)-1-amino-3-hydroxy-3-[1-(trifluoromethyl)cyclopropyl]prop-2-enyl]acetamide?
2-[4-(6-amino-4-fluoro-3-pyridinyl)phenyl]-N-[(Z)-1-amino-3-hydroxy-3-[1-(trifluoromethyl)cyclopropyl]prop-2-enyl]acetamide has a molecular weight of 424.40 g/mol, XLogP of 3.20, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(6-amino-4-fluoro-3-pyridinyl)phenyl]-N-[(Z)-1-amino-3-hydroxy-3-[1-(trifluoromethyl)cyclopropyl]prop-2-enyl]acetamide is sourced from PubChem (CID 70797548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).