[(6R)-6-[5-[(5-chloropyrazine-2-carbonyl)amino]-2-fluorophenyl]-5,5-difluoro-6-methyl-4H-1,3-oxazin-2-yl]carbamic acid

C17H13ClF3N5O4 — CID 89266667

IUPAC[(6R)-6-[5-[(5-chloropyrazine-2-carbonyl)amino]-2-fluorophenyl]-5,5-difluoro-6-methyl-4H-1,3-oxazin-2-yl]carbamic acid
SMILESC[C@]1(c2cc(NC(=O)c3cnc(Cl)cn3)ccc2F)OC(NC(=O)O)=NCC1(F)F
InChIInChI=1S/C17H13ClF3N5O4/c1-16(17(20,21)7-24-14(30-16)26-15(28)29)9-4-8(2-3-10(9)19)25-13(27)11-5-23-12(18)6-22-11/h2-6H,7H2,1H3,(H,24,26)(H,25,27)(H,28,29)/t16-/m1/s1
InChIKeyHCUBTNVRMXNQIA-MRXNPFEDSA-N
MW443.77 g/mol
LogP3.03
Rot. Bonds3

About [(6R)-6-[5-[(5-chloropyrazine-2-carbonyl)amino]-2-fluorophenyl]-5,5-difluoro-6-methyl-4H-1,3-oxazin-2-yl]carbamic acid

[(6R)-6-[5-[(5-chloropyrazine-2-carbonyl)amino]-2-fluorophenyl]-5,5-difluoro-6-methyl-4H-1,3-oxazin-2-yl]carbamic acid (PubChem CID 89266667) has the molecular formula C17H13ClF3N5O4 and a molecular weight of 443.77 g/mol. Its IUPAC name is [(6R)-6-[5-[(5-chloropyrazine-2-carbonyl)amino]-2-fluorophenyl]-5,5-difluoro-6-methyl-4H-1,3-oxazin-2-yl]carbamic acid.

Molecular Properties

Compound Name[(6R)-6-[5-[(5-chloropyrazine-2-carbonyl)amino]-2-fluorophenyl]-5,5-difluoro-6-methyl-4H-1,3-oxazin-2-yl]carbamic acid
PubChem CID89266667
Molecular FormulaC17H13ClF3N5O4
Molecular Weight443.77 g/mol
Exact Mass443.06
IUPAC Name[(6R)-6-[5-[(5-chloropyrazine-2-carbonyl)amino]-2-fluorophenyl]-5,5-difluoro-6-methyl-4H-1,3-oxazin-2-yl]carbamic acid
SMILESC[C@]1(c2cc(NC(=O)c3cnc(Cl)cn3)ccc2F)OC(NC(=O)O)=NCC1(F)F
InChIInChI=1S/C17H13ClF3N5O4/c1-16(17(20,21)7-24-14(30-16)26-15(28)29)9-4-8(2-3-10(9)19)25-13(27)11-5-23-12(18)6-22-11/h2-6H,7H2,1H3,(H,24,26)(H,25,27)(H,28,29)/t16-/m1/s1
InChIKeyHCUBTNVRMXNQIA-MRXNPFEDSA-N
XLogP3.03
TPSA125.80 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.77
LogP ≤ 53.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

N-[3-[(6R)-2-amino-5,5-difluoro-6-methyl-4H-1,3-oxazin-6-yl]-4-fluorophenyl]-5-(2-cyclopropylethynyl)pyridine-2-carboxamide
CID 67236053
N-[3-[5-amino-3-(difluoromethyl)-2,6-dihydro-1,4-oxazin-3-yl]-4-fluorophenyl]-5-chloropyrazine-2-carboxamide
CID 87096366
5-chloro-N-[3-[(4S,6S)-2-[(5-chloropyridine-2-carbonyl)amino]-6-methyl-4-(trifluoromethyl)-4,5-dihydro-1,3-oxazin-6-yl]-4-fluorophenyl]pyridine-2-carboxamide
CID 90375492
5-[(5-chloropyrazine-2-carbonyl)amino]-2-methylbenzoic acid
CID 107371536
2-chloro-5-[(5-chloropyrazine-2-carbonyl)amino]benzoic acid
CID 107371455
N-[3-(2-amino-5,5-difluoro-4-methyl-6H-1,3-oxazin-4-yl)-4-fluorophenyl]-3,5-dichloropyrazine-2-carboxamide
CID 57480381
N-[3-[(6S)-3-benzamido-5-methyl-2-oxa-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]-5-methoxypyrazine-2-carboxamide
CID 126755150
5-chloro-N-(3-fluoro-4-nitrophenyl)pyrazine-2-carboxamide
CID 107372132
2-chloro-4-[(5-chloropyrazine-2-carbonyl)amino]benzoic acid
CID 107371486
N-[3-[(4S)-2-amino-4-methyl-5,6-dihydro-4aH-cyclopenta[e][1,3]oxazin-4-yl]-4-fluorophenyl]-5-chloropyridine-2-carboxamide
CID 53250003
5-chloro-N-[4-chloro-3-(methylcarbamoyl)phenyl]pyrazine-2-carboxamide
CID 103817189
5-[(5-chloropyrazine-2-carbonyl)amino]pyridine-2-carboxylic acid
CID 107371641

Frequently Asked Questions

What is the IUPAC name of [(6R)-6-[5-[(5-chloropyrazine-2-carbonyl)amino]-2-fluorophenyl]-5,5-difluoro-6-methyl-4H-1,3-oxazin-2-yl]carbamic acid?
The IUPAC name of [(6R)-6-[5-[(5-chloropyrazine-2-carbonyl)amino]-2-fluorophenyl]-5,5-difluoro-6-methyl-4H-1,3-oxazin-2-yl]carbamic acid (CID 89266667) is [(6R)-6-[5-[(5-chloropyrazine-2-carbonyl)amino]-2-fluorophenyl]-5,5-difluoro-6-methyl-4H-1,3-oxazin-2-yl]carbamic acid.
What is the SMILES notation for [(6R)-6-[5-[(5-chloropyrazine-2-carbonyl)amino]-2-fluorophenyl]-5,5-difluoro-6-methyl-4H-1,3-oxazin-2-yl]carbamic acid?
The canonical SMILES for [(6R)-6-[5-[(5-chloropyrazine-2-carbonyl)amino]-2-fluorophenyl]-5,5-difluoro-6-methyl-4H-1,3-oxazin-2-yl]carbamic acid is C[C@]1(c2cc(NC(=O)c3cnc(Cl)cn3)ccc2F)OC(NC(=O)O)=NCC1(F)F.
What is the InChIKey of [(6R)-6-[5-[(5-chloropyrazine-2-carbonyl)amino]-2-fluorophenyl]-5,5-difluoro-6-methyl-4H-1,3-oxazin-2-yl]carbamic acid?
The InChIKey is HCUBTNVRMXNQIA-MRXNPFEDSA-N. The full InChI is InChI=1S/C17H13ClF3N5O4/c1-16(17(20,21)7-24-14(30-16)26-15(28)29)9-4-8(2-3-10(9)19)25-13(27)11-5-23-12(18)6-22-11/h2-6H,7H2,1H3,(H,24,26)(H,25,27)(H,28,29)/t16-/m1/s1.
What are the key properties of [(6R)-6-[5-[(5-chloropyrazine-2-carbonyl)amino]-2-fluorophenyl]-5,5-difluoro-6-methyl-4H-1,3-oxazin-2-yl]carbamic acid?
[(6R)-6-[5-[(5-chloropyrazine-2-carbonyl)amino]-2-fluorophenyl]-5,5-difluoro-6-methyl-4H-1,3-oxazin-2-yl]carbamic acid has a molecular weight of 443.77 g/mol, XLogP of 3.03, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(6R)-6-[5-[(5-chloropyrazine-2-carbonyl)amino]-2-fluorophenyl]-5,5-difluoro-6-methyl-4H-1,3-oxazin-2-yl]carbamic acid is sourced from PubChem (CID 89266667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).