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

C31H34F3N5O6 — CID 77241000

IUPACtert-butyl N-[6-[3-[[6-(4-acetamido-2,6-difluorophenyl)-5-fluoropyridine-2-carbonyl]amino]-4-pyridinyl]-3-hydroxy-2,3-dimethyloxan-4-yl]carbamate
SMILESCC(=O)Nc1cc(F)c(-c2nc(C(=O)Nc3cnccc3C3CC(NC(=O)OC(C)(C)C)C(C)(O)C(C)O3)ccc2F)c(F)c1
InChIInChI=1S/C31H34F3N5O6/c1-15-31(6,43)25(39-29(42)45-30(3,4)5)13-24(44-15)18-9-10-35-14-23(18)38-28(41)22-8-7-19(32)27(37-22)26-20(33)11-17(12-21(26)34)36-16(2)40/h7-12,14-15,24-25,43H,13H2,1-6H3,(H,36,40)(H,38,41)(H,39,42)
InChIKeyQIRDXDMUQOYLQM-UHFFFAOYSA-N
MW629.64 g/mol
LogP5.27
Rot. Bonds6

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

tert-butyl N-[6-[3-[[6-(4-acetamido-2,6-difluorophenyl)-5-fluoropyridine-2-carbonyl]amino]-4-pyridinyl]-3-hydroxy-2,3-dimethyloxan-4-yl]carbamate (PubChem CID 77241000) has the molecular formula C31H34F3N5O6 and a molecular weight of 629.64 g/mol. Its IUPAC name is tert-butyl N-[6-[3-[[6-(4-acetamido-2,6-difluorophenyl)-5-fluoropyridine-2-carbonyl]amino]-4-pyridinyl]-3-hydroxy-2,3-dimethyloxan-4-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[6-[3-[[6-(4-acetamido-2,6-difluorophenyl)-5-fluoropyridine-2-carbonyl]amino]-4-pyridinyl]-3-hydroxy-2,3-dimethyloxan-4-yl]carbamate
PubChem CID77241000
Molecular FormulaC31H34F3N5O6
Molecular Weight629.64 g/mol
Exact Mass629.25
IUPAC Nametert-butyl N-[6-[3-[[6-(4-acetamido-2,6-difluorophenyl)-5-fluoropyridine-2-carbonyl]amino]-4-pyridinyl]-3-hydroxy-2,3-dimethyloxan-4-yl]carbamate
SMILESCC(=O)Nc1cc(F)c(-c2nc(C(=O)Nc3cnccc3C3CC(NC(=O)OC(C)(C)C)C(C)(O)C(C)O3)ccc2F)c(F)c1
InChIInChI=1S/C31H34F3N5O6/c1-15-31(6,43)25(39-29(42)45-30(3,4)5)13-24(44-15)18-9-10-35-14-23(18)38-28(41)22-8-7-19(32)27(37-22)26-20(33)11-17(12-21(26)34)36-16(2)40/h7-12,14-15,24-25,43H,13H2,1-6H3,(H,36,40)(H,38,41)(H,39,42)
InChIKeyQIRDXDMUQOYLQM-UHFFFAOYSA-N
XLogP5.27
TPSA151.77 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500629.64
LogP ≤ 55.27
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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

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Related Compounds

3,5-difluoro-4-[3-fluoro-6-[[4-[5-hydroxy-5,6-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]oxan-2-yl]-3-pyridinyl]carbamoyl]-2-pyridinyl]benzoic acid
CID 77158820
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
S-[4-[3-[[6-(2,6-difluorophenyl)-5-fluoropyridine-2-carbonyl]amino]-4-pyridinyl]-2-methyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl] ethanethioate
CID 123452094
tert-butyl N-[(1S,3R,5S)-3-[3-[[6-[2,6-difluoro-4-[1-tri(propan-2-yl)silyloxyethyl]phenyl]-5-fluoropyridine-2-carbonyl]amino]-4-pyridinyl]-5-methylcyclohexyl]carbamate
CID 86670174
tert-butyl N-[(1R,2S,3S,5R)-5-[3-[[6-(2,6-difluorophenyl)-5-fluoropyridine-2-carbonyl]amino]-4-pyridinyl]-3-methyl-2-methylsulfanylcyclohexyl]carbamate
CID 86705217
N-[4-[(2R,4R,5S,6R)-4-amino-5-hydroxy-6-methyloxan-2-yl]-3-pyridinyl]-6-(2,6-difluorophenyl)-5-fluoropyridine-2-carboxamide
CID 56600948
tert-butyl N-[(1R,3R,5R)-3-[3-[(6-bromo-5-fluoropyridine-2-carbonyl)amino]-4-pyridinyl]-5-methylcyclohexyl]carbamate
CID 123260345
N-[4-[6-[2-[4-[(2R,4R,5S,6R)-4-amino-5-hydroxy-5,6-dimethyloxan-2-yl]-3-pyridinyl]acetyl]-3-fluoro-2-pyridinyl]-3,5-difluorophenyl]-2-methylpropanamide
CID 147520829
6-[2,6-difluoro-4-(3-hydroxyoxetan-3-yl)phenyl]-N-[4-[(1S,3S,4S,5R)-3,4-dihydroxy-4,5-dimethylcyclohexyl]-3-pyridinyl]-5-fluoropyridine-2-carboxamide
CID 70660752
N-[4-(4-amino-6-propan-2-yloxan-2-yl)-3-pyridinyl]-6-[2,6-difluoro-4-(2-methoxyethoxy)phenyl]-5-fluoropyridine-2-carboxamide
CID 123646132
6-(2,6-difluorophenyl)-N-[4-[(1R,3R,4R,5S)-3,4-dihydroxy-4,5-dimethylcyclohexyl]-3-pyridinyl]-5-fluoropyridine-2-carboxamide
CID 70656288
6-(2,6-difluorophenyl)-N-[4-[(1R,3R,4R,5S)-3,4-dihydroxy-5-methylcyclohexyl]-3-pyridinyl]-5-fluoropyridine-2-carboxamide
CID 59226554

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[6-[3-[[6-(4-acetamido-2,6-difluorophenyl)-5-fluoropyridine-2-carbonyl]amino]-4-pyridinyl]-3-hydroxy-2,3-dimethyloxan-4-yl]carbamate?
The IUPAC name of tert-butyl N-[6-[3-[[6-(4-acetamido-2,6-difluorophenyl)-5-fluoropyridine-2-carbonyl]amino]-4-pyridinyl]-3-hydroxy-2,3-dimethyloxan-4-yl]carbamate (CID 77241000) is tert-butyl N-[6-[3-[[6-(4-acetamido-2,6-difluorophenyl)-5-fluoropyridine-2-carbonyl]amino]-4-pyridinyl]-3-hydroxy-2,3-dimethyloxan-4-yl]carbamate.
What is the SMILES notation for tert-butyl N-[6-[3-[[6-(4-acetamido-2,6-difluorophenyl)-5-fluoropyridine-2-carbonyl]amino]-4-pyridinyl]-3-hydroxy-2,3-dimethyloxan-4-yl]carbamate?
The canonical SMILES for tert-butyl N-[6-[3-[[6-(4-acetamido-2,6-difluorophenyl)-5-fluoropyridine-2-carbonyl]amino]-4-pyridinyl]-3-hydroxy-2,3-dimethyloxan-4-yl]carbamate is CC(=O)Nc1cc(F)c(-c2nc(C(=O)Nc3cnccc3C3CC(NC(=O)OC(C)(C)C)C(C)(O)C(C)O3)ccc2F)c(F)c1.
What is the InChIKey of tert-butyl N-[6-[3-[[6-(4-acetamido-2,6-difluorophenyl)-5-fluoropyridine-2-carbonyl]amino]-4-pyridinyl]-3-hydroxy-2,3-dimethyloxan-4-yl]carbamate?
The InChIKey is QIRDXDMUQOYLQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34F3N5O6/c1-15-31(6,43)25(39-29(42)45-30(3,4)5)13-24(44-15)18-9-10-35-14-23(18)38-28(41)22-8-7-19(32)27(37-22)26-20(33)11-17(12-21(26)34)36-16(2)40/h7-12,14-15,24-25,43H,13H2,1-6H3,(H,36,40)(H,38,41)(H,39,42).
What are the key properties of tert-butyl N-[6-[3-[[6-(4-acetamido-2,6-difluorophenyl)-5-fluoropyridine-2-carbonyl]amino]-4-pyridinyl]-3-hydroxy-2,3-dimethyloxan-4-yl]carbamate?
tert-butyl N-[6-[3-[[6-(4-acetamido-2,6-difluorophenyl)-5-fluoropyridine-2-carbonyl]amino]-4-pyridinyl]-3-hydroxy-2,3-dimethyloxan-4-yl]carbamate has a molecular weight of 629.64 g/mol, XLogP of 5.27, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[6-[3-[[6-(4-acetamido-2,6-difluorophenyl)-5-fluoropyridine-2-carbonyl]amino]-4-pyridinyl]-3-hydroxy-2,3-dimethyloxan-4-yl]carbamate is sourced from PubChem (CID 77241000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).