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

C20H17F5N4O2 — CID 78094700

IUPACN-[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
SMILESNC1=NC(CF)(c2cc(NC(=O)c3ncccc3F)ccc2F)C2CC(F)(F)CC2O1
InChIInChI=1S/C20H17F5N4O2/c21-9-20(12-7-19(24,25)8-15(12)31-18(26)29-20)11-6-10(3-4-13(11)22)28-17(30)16-14(23)2-1-5-27-16/h1-6,12,15H,7-9H2,(H2,26,29)(H,28,30)
InChIKeyUTLPFKHCJYUYCS-UHFFFAOYSA-N
MW440.37 g/mol
LogP3.54
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-fluoropyridine-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-fluoropyridine-2-carboxamide (PubChem CID 78094700) has the molecular formula C20H17F5N4O2 and a molecular weight of 440.37 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-fluoropyridine-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-fluoropyridine-2-carboxamide
PubChem CID78094700
Molecular FormulaC20H17F5N4O2
Molecular Weight440.37 g/mol
Exact Mass440.13
IUPAC NameN-[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
SMILESNC1=NC(CF)(c2cc(NC(=O)c3ncccc3F)ccc2F)C2CC(F)(F)CC2O1
InChIInChI=1S/C20H17F5N4O2/c21-9-20(12-7-19(24,25)8-15(12)31-18(26)29-20)11-6-10(3-4-13(11)22)28-17(30)16-14(23)2-1-5-27-16/h1-6,12,15H,7-9H2,(H2,26,29)(H,28,30)
InChIKeyUTLPFKHCJYUYCS-UHFFFAOYSA-N
XLogP3.54
TPSA89.60 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.37
LogP ≤ 53.54
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-fluoropyridine-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-fluoro-5-(trifluoromethyl)pyridine-2-carboxamide
CID 78094699
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-[(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-[(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-[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-[(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,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-[(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
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-(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-[(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

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-fluoropyridine-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-fluoropyridine-2-carboxamide (CID 78094700) is 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.
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-fluoropyridine-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-fluoropyridine-2-carboxamide is NC1=NC(CF)(c2cc(NC(=O)c3ncccc3F)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-fluoropyridine-2-carboxamide?
The InChIKey is UTLPFKHCJYUYCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17F5N4O2/c21-9-20(12-7-19(24,25)8-15(12)31-18(26)29-20)11-6-10(3-4-13(11)22)28-17(30)16-14(23)2-1-5-27-16/h1-6,12,15H,7-9H2,(H2,26,29)(H,28,30).
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-fluoropyridine-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-fluoropyridine-2-carboxamide has a molecular weight of 440.37 g/mol, XLogP of 3.54, 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-fluoropyridine-2-carboxamide is sourced from PubChem (CID 78094700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).