5-chloro-N-[3-[(2R)-4,4-diamino-2-(carbamoylamino)-1,1-difluorobutan-2-yl]-4-fluorophenyl]-3-methylpyrazine-2-carboxamide

C17H19ClF3N7O2 — CID 126755191

IUPAC5-chloro-N-[3-[(2R)-4,4-diamino-2-(carbamoylamino)-1,1-difluorobutan-2-yl]-4-fluorophenyl]-3-methylpyrazine-2-carboxamide
SMILESCc1nc(Cl)cnc1C(=O)Nc1ccc(F)c([C@@](CC(N)N)(NC(N)=O)C(F)F)c1
InChIInChI=1S/C17H19ClF3N7O2/c1-7-13(25-6-11(18)26-7)14(29)27-8-2-3-10(19)9(4-8)17(15(20)21,5-12(22)23)28-16(24)30/h2-4,6,12,15H,5,22-23H2,1H3,(H,27,29)(H3,24,28,30)/t17-/m1/s1
InChIKeyIIIQSINQUJZTLE-QGZVFWFLSA-N
MW445.83 g/mol
LogP1.59
Rot. Bonds7

About 5-chloro-N-[3-[(2R)-4,4-diamino-2-(carbamoylamino)-1,1-difluorobutan-2-yl]-4-fluorophenyl]-3-methylpyrazine-2-carboxamide

5-chloro-N-[3-[(2R)-4,4-diamino-2-(carbamoylamino)-1,1-difluorobutan-2-yl]-4-fluorophenyl]-3-methylpyrazine-2-carboxamide (PubChem CID 126755191) has the molecular formula C17H19ClF3N7O2 and a molecular weight of 445.83 g/mol. Its IUPAC name is 5-chloro-N-[3-[(2R)-4,4-diamino-2-(carbamoylamino)-1,1-difluorobutan-2-yl]-4-fluorophenyl]-3-methylpyrazine-2-carboxamide.

Molecular Properties

Compound Name5-chloro-N-[3-[(2R)-4,4-diamino-2-(carbamoylamino)-1,1-difluorobutan-2-yl]-4-fluorophenyl]-3-methylpyrazine-2-carboxamide
PubChem CID126755191
Molecular FormulaC17H19ClF3N7O2
Molecular Weight445.83 g/mol
Exact Mass445.12
IUPAC Name5-chloro-N-[3-[(2R)-4,4-diamino-2-(carbamoylamino)-1,1-difluorobutan-2-yl]-4-fluorophenyl]-3-methylpyrazine-2-carboxamide
SMILESCc1nc(Cl)cnc1C(=O)Nc1ccc(F)c([C@@](CC(N)N)(NC(N)=O)C(F)F)c1
InChIInChI=1S/C17H19ClF3N7O2/c1-7-13(25-6-11(18)26-7)14(29)27-8-2-3-10(19)9(4-8)17(15(20)21,5-12(22)23)28-16(24)30/h2-4,6,12,15H,5,22-23H2,1H3,(H,27,29)(H3,24,28,30)/t17-/m1/s1
InChIKeyIIIQSINQUJZTLE-QGZVFWFLSA-N
XLogP1.59
TPSA162.04 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.83
LogP ≤ 51.59
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[3-[(2R,4R)-4-amino-2-(carbamoylamino)-1,1-difluoro-4-hydrazinylbutan-2-yl]-4-fluorophenyl]-5-chloropyridine-2-carboxamide
CID 126754837
N-[3-[(4R,5S)-2-amino-4-(difluoromethyl)-5,6-dimethyl-5,6-dihydro-1,3-oxazin-4-yl]-4-fluorophenyl]-6-chloro-3-methylpyrazine-2-carboxamide
CID 118242055
N-[3-[(1S)-1-[(1S,2R)-2-aminocyclopropyl]-1-(carbamoylamino)-2,2-difluoroethyl]-4-fluorophenyl]-5-(difluoromethoxy)-3-methylpyridine-2-carboxamide
CID 126755292
ethyl 3-[(3-chloro-4-fluorophenyl)carbamoyl]pyrazine-2-carboxylate
CID 23633120
5-amino-N-[4-fluoro-3-(trifluoromethyl)phenyl]pyridine-2-carboxamide
CID 81312479
5-chloro-N-(3,4-difluorophenyl)-3-(methoxymethyl)pyridine-2-carboxamide
CID 90376725
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CID 79022999
N-(3-tert-butyl-4-fluorophenyl)-4-methylpyridine-2-carboxamide
CID 170148732
N-[4-chloro-3-(trifluoromethyl)phenyl]-5-methyl-2H-triazole-4-carboxamide
CID 110691808
N-[6-(2,4-dichlorophenyl)-3-pyridinyl]-5-methyl-2H-triazole-4-carboxamide
CID 119050424
4-chloro-N-(3-chloro-4-fluorophenyl)-6-methylpyridine-3-carboxamide
CID 81225961
N-(3,4-difluorophenyl)-5-methylfuro[3,2-b]pyridine-2-carboxamide
CID 16906986

Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-[3-[(2R)-4,4-diamino-2-(carbamoylamino)-1,1-difluorobutan-2-yl]-4-fluorophenyl]-3-methylpyrazine-2-carboxamide?
The IUPAC name of 5-chloro-N-[3-[(2R)-4,4-diamino-2-(carbamoylamino)-1,1-difluorobutan-2-yl]-4-fluorophenyl]-3-methylpyrazine-2-carboxamide (CID 126755191) is 5-chloro-N-[3-[(2R)-4,4-diamino-2-(carbamoylamino)-1,1-difluorobutan-2-yl]-4-fluorophenyl]-3-methylpyrazine-2-carboxamide.
What is the SMILES notation for 5-chloro-N-[3-[(2R)-4,4-diamino-2-(carbamoylamino)-1,1-difluorobutan-2-yl]-4-fluorophenyl]-3-methylpyrazine-2-carboxamide?
The canonical SMILES for 5-chloro-N-[3-[(2R)-4,4-diamino-2-(carbamoylamino)-1,1-difluorobutan-2-yl]-4-fluorophenyl]-3-methylpyrazine-2-carboxamide is Cc1nc(Cl)cnc1C(=O)Nc1ccc(F)c([C@@](CC(N)N)(NC(N)=O)C(F)F)c1.
What is the InChIKey of 5-chloro-N-[3-[(2R)-4,4-diamino-2-(carbamoylamino)-1,1-difluorobutan-2-yl]-4-fluorophenyl]-3-methylpyrazine-2-carboxamide?
The InChIKey is IIIQSINQUJZTLE-QGZVFWFLSA-N. The full InChI is InChI=1S/C17H19ClF3N7O2/c1-7-13(25-6-11(18)26-7)14(29)27-8-2-3-10(19)9(4-8)17(15(20)21,5-12(22)23)28-16(24)30/h2-4,6,12,15H,5,22-23H2,1H3,(H,27,29)(H3,24,28,30)/t17-/m1/s1.
What are the key properties of 5-chloro-N-[3-[(2R)-4,4-diamino-2-(carbamoylamino)-1,1-difluorobutan-2-yl]-4-fluorophenyl]-3-methylpyrazine-2-carboxamide?
5-chloro-N-[3-[(2R)-4,4-diamino-2-(carbamoylamino)-1,1-difluorobutan-2-yl]-4-fluorophenyl]-3-methylpyrazine-2-carboxamide has a molecular weight of 445.83 g/mol, XLogP of 1.59, 7 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-[3-[(2R)-4,4-diamino-2-(carbamoylamino)-1,1-difluorobutan-2-yl]-4-fluorophenyl]-3-methylpyrazine-2-carboxamide is sourced from PubChem (CID 126755191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).