[3-[[6-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]-5-fluoropyridine-2-carbonyl]amino]-4-[(3R,5S)-3-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-6,7-dihydro-5H-cyclopenta[b]pyridin-7-yl] acetate

C36H42F3N5O6 — CID 86726814

IUPAC[3-[[6-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]-5-fluoropyridine-2-carbonyl]amino]-4-[(3R,5S)-3-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-6,7-dihydro-5H-cyclopenta[b]pyridin-7-yl] acetate
SMILESCC(=O)OC1CCc2c1ncc(NC(=O)c1ccc(F)c(-c3c(F)cc(C(C)(C)O)cc3F)n1)c2N1C[C@H](C)C[C@H](NC(=O)OC(C)(C)C)C1
InChIInChI=1S/C36H42F3N5O6/c1-18-12-21(41-34(47)50-35(3,4)5)17-44(16-18)32-22-8-11-28(49-19(2)45)30(22)40-15-27(32)43-33(46)26-10-9-23(37)31(42-26)29-24(38)13-20(14-25(29)39)36(6,7)48/h9-10,13-15,18,21,28,48H,8,11-12,16-17H2,1-7H3,(H,41,47)(H,43,46)/t18-,21+,28?/m1/s1
InChIKeyNOBGKEQJTQAYEZ-AEYXCHBVSA-N
MW697.76 g/mol
LogP6.33
Rot. Bonds7

About [3-[[6-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]-5-fluoropyridine-2-carbonyl]amino]-4-[(3R,5S)-3-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-6,7-dihydro-5H-cyclopenta[b]pyridin-7-yl] acetate

[3-[[6-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]-5-fluoropyridine-2-carbonyl]amino]-4-[(3R,5S)-3-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-6,7-dihydro-5H-cyclopenta[b]pyridin-7-yl] acetate (PubChem CID 86726814) has the molecular formula C36H42F3N5O6 and a molecular weight of 697.76 g/mol. Its IUPAC name is [3-[[6-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]-5-fluoropyridine-2-carbonyl]amino]-4-[(3R,5S)-3-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-6,7-dihydro-5H-cyclopenta[b]pyridin-7-yl] acetate.

Molecular Properties

Compound Name[3-[[6-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]-5-fluoropyridine-2-carbonyl]amino]-4-[(3R,5S)-3-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-6,7-dihydro-5H-cyclopenta[b]pyridin-7-yl] acetate
PubChem CID86726814
Molecular FormulaC36H42F3N5O6
Molecular Weight697.76 g/mol
Exact Mass697.31
IUPAC Name[3-[[6-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]-5-fluoropyridine-2-carbonyl]amino]-4-[(3R,5S)-3-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-6,7-dihydro-5H-cyclopenta[b]pyridin-7-yl] acetate
SMILESCC(=O)OC1CCc2c1ncc(NC(=O)c1ccc(F)c(-c3c(F)cc(C(C)(C)O)cc3F)n1)c2N1C[C@H](C)C[C@H](NC(=O)OC(C)(C)C)C1
InChIInChI=1S/C36H42F3N5O6/c1-18-12-21(41-34(47)50-35(3,4)5)17-44(16-18)32-22-8-11-28(49-19(2)45)30(22)40-15-27(32)43-33(46)26-10-9-23(37)31(42-26)29-24(38)13-20(14-25(29)39)36(6,7)48/h9-10,13-15,18,21,28,48H,8,11-12,16-17H2,1-7H3,(H,41,47)(H,43,46)/t18-,21+,28?/m1/s1
InChIKeyNOBGKEQJTQAYEZ-AEYXCHBVSA-N
XLogP6.33
TPSA142.98 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500697.76
LogP ≤ 56.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze [3-[[6-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]-5-fluoropyridine-2-carbonyl]amino]-4-[(3R,5S)-3-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-6,7-dihydro-5H-cyclopenta[b]pyridin-7-yl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [3-[[6-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]-5-fluoropyridine-2-carbonyl]amino]-4-[(3R,5S)-3-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-6,7-dihydro-5H-cyclopenta[b]pyridin-7-yl] acetate?
The IUPAC name of [3-[[6-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]-5-fluoropyridine-2-carbonyl]amino]-4-[(3R,5S)-3-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-6,7-dihydro-5H-cyclopenta[b]pyridin-7-yl] acetate (CID 86726814) is [3-[[6-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]-5-fluoropyridine-2-carbonyl]amino]-4-[(3R,5S)-3-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-6,7-dihydro-5H-cyclopenta[b]pyridin-7-yl] acetate.
What is the SMILES notation for [3-[[6-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]-5-fluoropyridine-2-carbonyl]amino]-4-[(3R,5S)-3-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-6,7-dihydro-5H-cyclopenta[b]pyridin-7-yl] acetate?
The canonical SMILES for [3-[[6-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]-5-fluoropyridine-2-carbonyl]amino]-4-[(3R,5S)-3-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-6,7-dihydro-5H-cyclopenta[b]pyridin-7-yl] acetate is CC(=O)OC1CCc2c1ncc(NC(=O)c1ccc(F)c(-c3c(F)cc(C(C)(C)O)cc3F)n1)c2N1C[C@H](C)C[C@H](NC(=O)OC(C)(C)C)C1.
What is the InChIKey of [3-[[6-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]-5-fluoropyridine-2-carbonyl]amino]-4-[(3R,5S)-3-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-6,7-dihydro-5H-cyclopenta[b]pyridin-7-yl] acetate?
The InChIKey is NOBGKEQJTQAYEZ-AEYXCHBVSA-N. The full InChI is InChI=1S/C36H42F3N5O6/c1-18-12-21(41-34(47)50-35(3,4)5)17-44(16-18)32-22-8-11-28(49-19(2)45)30(22)40-15-27(32)43-33(46)26-10-9-23(37)31(42-26)29-24(38)13-20(14-25(29)39)36(6,7)48/h9-10,13-15,18,21,28,48H,8,11-12,16-17H2,1-7H3,(H,41,47)(H,43,46)/t18-,21+,28?/m1/s1.
What are the key properties of [3-[[6-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]-5-fluoropyridine-2-carbonyl]amino]-4-[(3R,5S)-3-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-6,7-dihydro-5H-cyclopenta[b]pyridin-7-yl] acetate?
[3-[[6-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]-5-fluoropyridine-2-carbonyl]amino]-4-[(3R,5S)-3-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-6,7-dihydro-5H-cyclopenta[b]pyridin-7-yl] acetate has a molecular weight of 697.76 g/mol, XLogP of 6.33, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[6-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]-5-fluoropyridine-2-carbonyl]amino]-4-[(3R,5S)-3-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-6,7-dihydro-5H-cyclopenta[b]pyridin-7-yl] acetate is sourced from PubChem (CID 86726814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).