tert-butyl N-[(2R,3S,4R,6R)-6-[3-[[6-(6-amino-2-fluoro-3-pyridinyl)-5-fluoropyridine-2-carbonyl]amino]-4-pyridinyl]-3-hydroxy-2,3-dimethyloxan-4-yl]carbamate

C28H32F2N6O5 — CID 67208140

IUPACtert-butyl N-[(2R,3S,4R,6R)-6-[3-[[6-(6-amino-2-fluoro-3-pyridinyl)-5-fluoropyridine-2-carbonyl]amino]-4-pyridinyl]-3-hydroxy-2,3-dimethyloxan-4-yl]carbamate
SMILESC[C@H]1O[C@@H](c2ccncc2NC(=O)c2ccc(F)c(-c3ccc(N)nc3F)n2)C[C@@H](NC(=O)OC(C)(C)C)[C@]1(C)O
InChIInChI=1S/C28H32F2N6O5/c1-14-28(5,39)21(35-26(38)41-27(2,3)4)12-20(40-14)15-10-11-32-13-19(15)34-25(37)18-8-7-17(29)23(33-18)16-6-9-22(31)36-24(16)30/h6-11,13-14,20-21,39H,12H2,1-5H3,(H2,31,36)(H,34,37)(H,35,38)/t14-,20-,21-,28-/m1/s1
InChIKeyIFGHBORYPJZACL-PYVBKIJMSA-N
MW570.60 g/mol
LogP4.15
Rot. Bonds5

About tert-butyl N-[(2R,3S,4R,6R)-6-[3-[[6-(6-amino-2-fluoro-3-pyridinyl)-5-fluoropyridine-2-carbonyl]amino]-4-pyridinyl]-3-hydroxy-2,3-dimethyloxan-4-yl]carbamate

tert-butyl N-[(2R,3S,4R,6R)-6-[3-[[6-(6-amino-2-fluoro-3-pyridinyl)-5-fluoropyridine-2-carbonyl]amino]-4-pyridinyl]-3-hydroxy-2,3-dimethyloxan-4-yl]carbamate (PubChem CID 67208140) has the molecular formula C28H32F2N6O5 and a molecular weight of 570.60 g/mol. Its IUPAC name is tert-butyl N-[(2R,3S,4R,6R)-6-[3-[[6-(6-amino-2-fluoro-3-pyridinyl)-5-fluoropyridine-2-carbonyl]amino]-4-pyridinyl]-3-hydroxy-2,3-dimethyloxan-4-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2R,3S,4R,6R)-6-[3-[[6-(6-amino-2-fluoro-3-pyridinyl)-5-fluoropyridine-2-carbonyl]amino]-4-pyridinyl]-3-hydroxy-2,3-dimethyloxan-4-yl]carbamate
PubChem CID67208140
Molecular FormulaC28H32F2N6O5
Molecular Weight570.60 g/mol
Exact Mass570.24
IUPAC Nametert-butyl N-[(2R,3S,4R,6R)-6-[3-[[6-(6-amino-2-fluoro-3-pyridinyl)-5-fluoropyridine-2-carbonyl]amino]-4-pyridinyl]-3-hydroxy-2,3-dimethyloxan-4-yl]carbamate
SMILESC[C@H]1O[C@@H](c2ccncc2NC(=O)c2ccc(F)c(-c3ccc(N)nc3F)n2)C[C@@H](NC(=O)OC(C)(C)C)[C@]1(C)O
InChIInChI=1S/C28H32F2N6O5/c1-14-28(5,39)21(35-26(38)41-27(2,3)4)12-20(40-14)15-10-11-32-13-19(15)34-25(37)18-8-7-17(29)23(33-18)16-6-9-22(31)36-24(16)30/h6-11,13-14,20-21,39H,12H2,1-5H3,(H2,31,36)(H,34,37)(H,35,38)/t14-,20-,21-,28-/m1/s1
InChIKeyIFGHBORYPJZACL-PYVBKIJMSA-N
XLogP4.15
TPSA161.58 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500570.60
LogP ≤ 54.15
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze tert-butyl N-[(2R,3S,4R,6R)-6-[3-[[6-(6-amino-2-fluoro-3-pyridinyl)-5-fluoropyridine-2-carbonyl]amino]-4-pyridinyl]-3-hydroxy-2,3-dimethyloxan-4-yl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2R,3S,4R,6R)-6-[3-[[6-(6-amino-2-fluoro-3-pyridinyl)-5-fluoropyridine-2-carbonyl]amino]-4-pyridinyl]-3-hydroxy-2,3-dimethyloxan-4-yl]carbamate?
The IUPAC name of tert-butyl N-[(2R,3S,4R,6R)-6-[3-[[6-(6-amino-2-fluoro-3-pyridinyl)-5-fluoropyridine-2-carbonyl]amino]-4-pyridinyl]-3-hydroxy-2,3-dimethyloxan-4-yl]carbamate (CID 67208140) is tert-butyl N-[(2R,3S,4R,6R)-6-[3-[[6-(6-amino-2-fluoro-3-pyridinyl)-5-fluoropyridine-2-carbonyl]amino]-4-pyridinyl]-3-hydroxy-2,3-dimethyloxan-4-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2R,3S,4R,6R)-6-[3-[[6-(6-amino-2-fluoro-3-pyridinyl)-5-fluoropyridine-2-carbonyl]amino]-4-pyridinyl]-3-hydroxy-2,3-dimethyloxan-4-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2R,3S,4R,6R)-6-[3-[[6-(6-amino-2-fluoro-3-pyridinyl)-5-fluoropyridine-2-carbonyl]amino]-4-pyridinyl]-3-hydroxy-2,3-dimethyloxan-4-yl]carbamate is C[C@H]1O[C@@H](c2ccncc2NC(=O)c2ccc(F)c(-c3ccc(N)nc3F)n2)C[C@@H](NC(=O)OC(C)(C)C)[C@]1(C)O.
What is the InChIKey of tert-butyl N-[(2R,3S,4R,6R)-6-[3-[[6-(6-amino-2-fluoro-3-pyridinyl)-5-fluoropyridine-2-carbonyl]amino]-4-pyridinyl]-3-hydroxy-2,3-dimethyloxan-4-yl]carbamate?
The InChIKey is IFGHBORYPJZACL-PYVBKIJMSA-N. The full InChI is InChI=1S/C28H32F2N6O5/c1-14-28(5,39)21(35-26(38)41-27(2,3)4)12-20(40-14)15-10-11-32-13-19(15)34-25(37)18-8-7-17(29)23(33-18)16-6-9-22(31)36-24(16)30/h6-11,13-14,20-21,39H,12H2,1-5H3,(H2,31,36)(H,34,37)(H,35,38)/t14-,20-,21-,28-/m1/s1.
What are the key properties of tert-butyl N-[(2R,3S,4R,6R)-6-[3-[[6-(6-amino-2-fluoro-3-pyridinyl)-5-fluoropyridine-2-carbonyl]amino]-4-pyridinyl]-3-hydroxy-2,3-dimethyloxan-4-yl]carbamate?
tert-butyl N-[(2R,3S,4R,6R)-6-[3-[[6-(6-amino-2-fluoro-3-pyridinyl)-5-fluoropyridine-2-carbonyl]amino]-4-pyridinyl]-3-hydroxy-2,3-dimethyloxan-4-yl]carbamate has a molecular weight of 570.60 g/mol, XLogP of 4.15, 5 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2R,3S,4R,6R)-6-[3-[[6-(6-amino-2-fluoro-3-pyridinyl)-5-fluoropyridine-2-carbonyl]amino]-4-pyridinyl]-3-hydroxy-2,3-dimethyloxan-4-yl]carbamate is sourced from PubChem (CID 67208140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).