N-[3-[2-amino-6,6-difluoro-4-(fluoromethyl)-4a,5,7,7a-tetrahydrocyclopenta[e][1,3]oxazin-4-yl]-4-fluorophenyl]-3-fluoro-5-(trifluoromethyl)pyridine-2-carboxamide

C21H16F8N4O2 — CID 78094699

IUPACN-[3-[2-amino-6,6-difluoro-4-(fluoromethyl)-4a,5,7,7a-tetrahydrocyclopenta[e][1,3]oxazin-4-yl]-4-fluorophenyl]-3-fluoro-5-(trifluoromethyl)pyridine-2-carboxamide
SMILESNC1=NC(CF)(c2cc(NC(=O)c3ncc(C(F)(F)F)cc3F)ccc2F)C2CC(F)(F)CC2O1
InChIInChI=1S/C21H16F8N4O2/c22-8-20(12-5-19(25,26)6-15(12)35-18(30)33-20)11-4-10(1-2-13(11)23)32-17(34)16-14(24)3-9(7-31-16)21(27,28)29/h1-4,7,12,15H,5-6,8H2,(H2,30,33)(H,32,34)
InChIKeyVELQPYSMZFIEKQ-UHFFFAOYSA-N
MW508.37 g/mol
LogP4.55
Rot. Bonds4

About N-[3-[2-amino-6,6-difluoro-4-(fluoromethyl)-4a,5,7,7a-tetrahydrocyclopenta[e][1,3]oxazin-4-yl]-4-fluorophenyl]-3-fluoro-5-(trifluoromethyl)pyridine-2-carboxamide

N-[3-[2-amino-6,6-difluoro-4-(fluoromethyl)-4a,5,7,7a-tetrahydrocyclopenta[e][1,3]oxazin-4-yl]-4-fluorophenyl]-3-fluoro-5-(trifluoromethyl)pyridine-2-carboxamide (PubChem CID 78094699) has the molecular formula C21H16F8N4O2 and a molecular weight of 508.37 g/mol. Its IUPAC name is N-[3-[2-amino-6,6-difluoro-4-(fluoromethyl)-4a,5,7,7a-tetrahydrocyclopenta[e][1,3]oxazin-4-yl]-4-fluorophenyl]-3-fluoro-5-(trifluoromethyl)pyridine-2-carboxamide.

Molecular Properties

Compound NameN-[3-[2-amino-6,6-difluoro-4-(fluoromethyl)-4a,5,7,7a-tetrahydrocyclopenta[e][1,3]oxazin-4-yl]-4-fluorophenyl]-3-fluoro-5-(trifluoromethyl)pyridine-2-carboxamide
PubChem CID78094699
Molecular FormulaC21H16F8N4O2
Molecular Weight508.37 g/mol
Exact Mass508.11
IUPAC NameN-[3-[2-amino-6,6-difluoro-4-(fluoromethyl)-4a,5,7,7a-tetrahydrocyclopenta[e][1,3]oxazin-4-yl]-4-fluorophenyl]-3-fluoro-5-(trifluoromethyl)pyridine-2-carboxamide
SMILESNC1=NC(CF)(c2cc(NC(=O)c3ncc(C(F)(F)F)cc3F)ccc2F)C2CC(F)(F)CC2O1
InChIInChI=1S/C21H16F8N4O2/c22-8-20(12-5-19(25,26)6-15(12)35-18(30)33-20)11-4-10(1-2-13(11)23)32-17(34)16-14(24)3-9(7-31-16)21(27,28)29/h1-4,7,12,15H,5-6,8H2,(H2,30,33)(H,32,34)
InChIKeyVELQPYSMZFIEKQ-UHFFFAOYSA-N
XLogP4.55
TPSA89.60 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.37
LogP ≤ 54.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze N-[3-[2-amino-6,6-difluoro-4-(fluoromethyl)-4a,5,7,7a-tetrahydrocyclopenta[e][1,3]oxazin-4-yl]-4-fluorophenyl]-3-fluoro-5-(trifluoromethyl)pyridine-2-carboxamide with MolForge

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Related Compounds

N-[3-[2-amino-6,6-difluoro-4-(fluoromethyl)-4a,5,7,7a-tetrahydrocyclopenta[e][1,3]oxazin-4-yl]-4-fluorophenyl]-3-fluoropyridine-2-carboxamide
CID 78094700
N-[3-[(4S,4aR,7aR)-2-amino-6,6-difluoro-4-(fluoromethyl)-4a,5,7,7a-tetrahydrocyclopenta[e][1,3]oxazin-4-yl]-4-fluorophenyl]-5-chloropyridine-2-carboxamide
CID 71516862
N-[3-[2-amino-6,6-difluoro-4-(fluoromethyl)-4a,5,7,7a-tetrahydrocyclopenta[e][1,3]oxazin-4-yl]-4-fluorophenyl]-5-(2,2,2-trifluoroethoxy)pyridine-2-carboxamide
CID 78094673
N-[3-[(4S,4aR,7aR)-2-amino-6,6-difluoro-4-(fluoromethyl)-4a,5,7,7a-tetrahydrocyclopenta[e][1,3]oxazin-4-yl]-4-fluorophenyl]-5-(fluoromethoxy)pyrazine-2-carboxamide
CID 71516975
N-[3-[(4S,4aS,7R,8aR)-2-amino-4-(fluoromethyl)-7-methyl-5,7,8,8a-tetrahydro-4aH-pyrano[3,4-e][1,3]oxazin-4-yl]-4-fluorophenyl]-3-methyl-5-(trifluoromethyl)pyridine-2-carboxamide
CID 166685669
N-[3-[(4S,4aR,7aR)-2-amino-6,6-difluoro-4-(fluoromethyl)-4a,5,7,7a-tetrahydrocyclopenta[e][1,3]oxazin-4-yl]-4-fluorophenyl]hydroxylamine
CID 162591750
N-[3-[(7aS)-2-amino-4-(difluoromethyl)-6,6-difluoro-4a,5,7,7a-tetrahydrocyclopenta[e][1,3]oxazin-4-yl]-4-fluorophenyl]-4-chloro-1-(difluoromethyl)pyrazole-3-carboxamide
CID 123656332
N-[3-[(4S,4aS,7S,8aR)-2-amino-4-(fluoromethyl)-7-methyl-5,7,8,8a-tetrahydro-4aH-pyrano[3,4-e][1,3]oxazin-4-yl]-4-fluorophenyl]-5-(fluoromethoxy)pyrazine-2-carboxamide
CID 160696094
N-[3-[2-amino-4-(fluoromethyl)-5,7,8,8a-tetrahydro-4aH-pyrano[3,4-e][1,3]oxazin-4-yl]-4-fluorophenyl]-5-methoxypyrazine-2-carboxamide
CID 166685719
N-[3-[(4S,4aS,7S,8aR)-2-amino-4,7-bis(fluoromethyl)-5,7,8,8a-tetrahydro-4aH-pyrano[3,4-e][1,3]oxazin-4-yl]-4-fluorophenyl]-5-(fluoromethoxy)pyrazine-2-carboxamide
CID 166685680
N-[3-[(5S,6R)-3-amino-5-(fluoromethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4,5-difluorophenyl]-5-chloropyridine-2-carboxamide
CID 138106827
N-[3-[(4S,7R,8aR)-2-amino-4-(fluoromethyl)-7-methyl-5,7,8,8a-tetrahydro-4aH-pyrano[3,4-e][1,3]oxazin-4-yl]-4-fluorophenyl]-5-(difluoromethyl)pyrazine-2-carboxamide
CID 166685674

Frequently Asked Questions

What is the IUPAC name of N-[3-[2-amino-6,6-difluoro-4-(fluoromethyl)-4a,5,7,7a-tetrahydrocyclopenta[e][1,3]oxazin-4-yl]-4-fluorophenyl]-3-fluoro-5-(trifluoromethyl)pyridine-2-carboxamide?
The IUPAC name of N-[3-[2-amino-6,6-difluoro-4-(fluoromethyl)-4a,5,7,7a-tetrahydrocyclopenta[e][1,3]oxazin-4-yl]-4-fluorophenyl]-3-fluoro-5-(trifluoromethyl)pyridine-2-carboxamide (CID 78094699) is N-[3-[2-amino-6,6-difluoro-4-(fluoromethyl)-4a,5,7,7a-tetrahydrocyclopenta[e][1,3]oxazin-4-yl]-4-fluorophenyl]-3-fluoro-5-(trifluoromethyl)pyridine-2-carboxamide.
What is the SMILES notation for N-[3-[2-amino-6,6-difluoro-4-(fluoromethyl)-4a,5,7,7a-tetrahydrocyclopenta[e][1,3]oxazin-4-yl]-4-fluorophenyl]-3-fluoro-5-(trifluoromethyl)pyridine-2-carboxamide?
The canonical SMILES for N-[3-[2-amino-6,6-difluoro-4-(fluoromethyl)-4a,5,7,7a-tetrahydrocyclopenta[e][1,3]oxazin-4-yl]-4-fluorophenyl]-3-fluoro-5-(trifluoromethyl)pyridine-2-carboxamide is NC1=NC(CF)(c2cc(NC(=O)c3ncc(C(F)(F)F)cc3F)ccc2F)C2CC(F)(F)CC2O1.
What is the InChIKey of N-[3-[2-amino-6,6-difluoro-4-(fluoromethyl)-4a,5,7,7a-tetrahydrocyclopenta[e][1,3]oxazin-4-yl]-4-fluorophenyl]-3-fluoro-5-(trifluoromethyl)pyridine-2-carboxamide?
The InChIKey is VELQPYSMZFIEKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16F8N4O2/c22-8-20(12-5-19(25,26)6-15(12)35-18(30)33-20)11-4-10(1-2-13(11)23)32-17(34)16-14(24)3-9(7-31-16)21(27,28)29/h1-4,7,12,15H,5-6,8H2,(H2,30,33)(H,32,34).
What are the key properties of N-[3-[2-amino-6,6-difluoro-4-(fluoromethyl)-4a,5,7,7a-tetrahydrocyclopenta[e][1,3]oxazin-4-yl]-4-fluorophenyl]-3-fluoro-5-(trifluoromethyl)pyridine-2-carboxamide?
N-[3-[2-amino-6,6-difluoro-4-(fluoromethyl)-4a,5,7,7a-tetrahydrocyclopenta[e][1,3]oxazin-4-yl]-4-fluorophenyl]-3-fluoro-5-(trifluoromethyl)pyridine-2-carboxamide has a molecular weight of 508.37 g/mol, XLogP of 4.55, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[2-amino-6,6-difluoro-4-(fluoromethyl)-4a,5,7,7a-tetrahydrocyclopenta[e][1,3]oxazin-4-yl]-4-fluorophenyl]-3-fluoro-5-(trifluoromethyl)pyridine-2-carboxamide is sourced from PubChem (CID 78094699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).