2-[5-amino-3-[5-[(5-bromopyridine-2-carbonyl)amino]-2-fluorophenyl]-3-(difluoromethyl)-2,6-dihydropyrazin-1-yl]acetic acid

C19H17BrF3N5O3 — CID 174660042

IUPAC2-[5-amino-3-[5-[(5-bromopyridine-2-carbonyl)amino]-2-fluorophenyl]-3-(difluoromethyl)-2,6-dihydropyrazin-1-yl]acetic acid
SMILESNC1=NC(c2cc(NC(=O)c3ccc(Br)cn3)ccc2F)(C(F)F)CN(CC(=O)O)C1
InChIInChI=1S/C19H17BrF3N5O3/c20-10-1-4-14(25-6-10)17(31)26-11-2-3-13(21)12(5-11)19(18(22)23)9-28(8-16(29)30)7-15(24)27-19/h1-6,18H,7-9H2,(H2,24,27)(H,26,31)(H,29,30)
InChIKeyMJXMZZNEJIZMTC-UHFFFAOYSA-N
MW500.28 g/mol
LogP2.45
Rot. Bonds6

About 2-[5-amino-3-[5-[(5-bromopyridine-2-carbonyl)amino]-2-fluorophenyl]-3-(difluoromethyl)-2,6-dihydropyrazin-1-yl]acetic acid

2-[5-amino-3-[5-[(5-bromopyridine-2-carbonyl)amino]-2-fluorophenyl]-3-(difluoromethyl)-2,6-dihydropyrazin-1-yl]acetic acid (PubChem CID 174660042) has the molecular formula C19H17BrF3N5O3 and a molecular weight of 500.28 g/mol. Its IUPAC name is 2-[5-amino-3-[5-[(5-bromopyridine-2-carbonyl)amino]-2-fluorophenyl]-3-(difluoromethyl)-2,6-dihydropyrazin-1-yl]acetic acid.

Molecular Properties

Compound Name2-[5-amino-3-[5-[(5-bromopyridine-2-carbonyl)amino]-2-fluorophenyl]-3-(difluoromethyl)-2,6-dihydropyrazin-1-yl]acetic acid
PubChem CID174660042
Molecular FormulaC19H17BrF3N5O3
Molecular Weight500.28 g/mol
Exact Mass499.05
IUPAC Name2-[5-amino-3-[5-[(5-bromopyridine-2-carbonyl)amino]-2-fluorophenyl]-3-(difluoromethyl)-2,6-dihydropyrazin-1-yl]acetic acid
SMILESNC1=NC(c2cc(NC(=O)c3ccc(Br)cn3)ccc2F)(C(F)F)CN(CC(=O)O)C1
InChIInChI=1S/C19H17BrF3N5O3/c20-10-1-4-14(25-6-10)17(31)26-11-2-3-13(21)12(5-11)19(18(22)23)9-28(8-16(29)30)7-15(24)27-19/h1-6,18H,7-9H2,(H2,24,27)(H,26,31)(H,29,30)
InChIKeyMJXMZZNEJIZMTC-UHFFFAOYSA-N
XLogP2.45
TPSA120.91 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.28
LogP ≤ 52.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

N-[3-[5-amino-3-(difluoromethyl)-2,6-dihydro-1H-pyrazin-3-yl]-4-fluorophenyl]-5-cyanopyridine-2-carboxamide
CID 53262140
N-[3-[5-amino-3-(difluoromethyl)-2,6-dihydro-1,4-oxazin-3-yl]-4-fluorophenyl]-5-chloropyrazine-2-carboxamide
CID 87096366
N-[3-[(3R)-5-amino-3-(difluoromethyl)-2,6-dihydro-1,4-oxazin-3-yl]-4-fluorophenyl]-5-methylpyrazine-2-carboxamide
CID 50914687
N-[3-[(4S,6S)-2-amino-4-(difluoromethyl)-6-(fluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-4-fluorophenyl]-5-fluoropyridine-2-carboxamide
CID 118399717
5-bromo-N-[4-fluoro-3-(hydroxymethyl)phenyl]pyridine-2-carboxamide
CID 90238784
N-[3-[(3R)-5-amino-3-(difluoromethyl)-2,6-dihydro-1,4-oxazin-3-yl]-4-fluorophenyl]-5-methoxypyrazine-2-carboxamide
CID 66666032
N-[3-[(4S)-2-amino-4-(difluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-4-fluorophenyl]-5-fluoropyrazine-2-carboxamide
CID 74222189
[(5R)-5-(difluoromethyl)-5-[5-[(5-ethylpyridine-2-carbonyl)amino]-2-fluorophenyl]-2,6-dihydro-1,4-oxazin-3-yl]carbamic acid
CID 71129234
N-[3-[(3R)-5-amino-3-(difluoromethyl)-2,6-dihydro-1,4-oxazin-3-yl]-4-fluorophenyl]-5-prop-2-ynoxypyrazine-2-carboxamide;hydrochloride
CID 140600732
N-[3-[(4S)-2-amino-4-(difluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-4-fluorophenyl]-5-(fluoromethoxy)pyrazine-2-carboxamide
CID 74222187
N-[3-[(6S)-2-amino-6-(difluoromethyl)-5,5-difluoro-3,4-dihydropyridin-6-yl]-4-fluorophenyl]-5-cyanopyridine-2-carboxamide
CID 121317086
N-[3-[(3R)-5-amino-3-(difluoromethyl)-2,6-dihydro-1,4-oxazin-3-yl]-4-fluorophenyl]-3-chloro-5-(fluoromethoxy)pyridine-2-carboxamide
CID 56646113

Frequently Asked Questions

What is the IUPAC name of 2-[5-amino-3-[5-[(5-bromopyridine-2-carbonyl)amino]-2-fluorophenyl]-3-(difluoromethyl)-2,6-dihydropyrazin-1-yl]acetic acid?
The IUPAC name of 2-[5-amino-3-[5-[(5-bromopyridine-2-carbonyl)amino]-2-fluorophenyl]-3-(difluoromethyl)-2,6-dihydropyrazin-1-yl]acetic acid (CID 174660042) is 2-[5-amino-3-[5-[(5-bromopyridine-2-carbonyl)amino]-2-fluorophenyl]-3-(difluoromethyl)-2,6-dihydropyrazin-1-yl]acetic acid.
What is the SMILES notation for 2-[5-amino-3-[5-[(5-bromopyridine-2-carbonyl)amino]-2-fluorophenyl]-3-(difluoromethyl)-2,6-dihydropyrazin-1-yl]acetic acid?
The canonical SMILES for 2-[5-amino-3-[5-[(5-bromopyridine-2-carbonyl)amino]-2-fluorophenyl]-3-(difluoromethyl)-2,6-dihydropyrazin-1-yl]acetic acid is NC1=NC(c2cc(NC(=O)c3ccc(Br)cn3)ccc2F)(C(F)F)CN(CC(=O)O)C1.
What is the InChIKey of 2-[5-amino-3-[5-[(5-bromopyridine-2-carbonyl)amino]-2-fluorophenyl]-3-(difluoromethyl)-2,6-dihydropyrazin-1-yl]acetic acid?
The InChIKey is MJXMZZNEJIZMTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17BrF3N5O3/c20-10-1-4-14(25-6-10)17(31)26-11-2-3-13(21)12(5-11)19(18(22)23)9-28(8-16(29)30)7-15(24)27-19/h1-6,18H,7-9H2,(H2,24,27)(H,26,31)(H,29,30).
What are the key properties of 2-[5-amino-3-[5-[(5-bromopyridine-2-carbonyl)amino]-2-fluorophenyl]-3-(difluoromethyl)-2,6-dihydropyrazin-1-yl]acetic acid?
2-[5-amino-3-[5-[(5-bromopyridine-2-carbonyl)amino]-2-fluorophenyl]-3-(difluoromethyl)-2,6-dihydropyrazin-1-yl]acetic acid has a molecular weight of 500.28 g/mol, XLogP of 2.45, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-amino-3-[5-[(5-bromopyridine-2-carbonyl)amino]-2-fluorophenyl]-3-(difluoromethyl)-2,6-dihydropyrazin-1-yl]acetic acid is sourced from PubChem (CID 174660042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).