[3-[[6-[2,6-difluoro-4-(methoxymethyl)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

C35H40F3N5O6 — CID 86726805

IUPAC[3-[[6-[2,6-difluoro-4-(methoxymethyl)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
SMILESCOCc1cc(F)c(-c2nc(C(=O)Nc3cnc4c(c3N3C[C@H](C)C[C@H](NC(=O)OC(C)(C)C)C3)CCC4OC(C)=O)ccc2F)c(F)c1
InChIInChI=1S/C35H40F3N5O6/c1-18-11-21(40-34(46)49-35(3,4)5)16-43(15-18)32-22-7-10-28(48-19(2)44)30(22)39-14-27(32)42-33(45)26-9-8-23(36)31(41-26)29-24(37)12-20(17-47-6)13-25(29)38/h8-9,12-14,18,21,28H,7,10-11,15-17H2,1-6H3,(H,40,46)(H,42,45)/t18-,21+,28?/m1/s1
InChIKeyWDCHWFNNBYWHQC-AEYXCHBVSA-N
MW683.73 g/mol
LogP6.25
Rot. Bonds8

About [3-[[6-[2,6-difluoro-4-(methoxymethyl)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-(methoxymethyl)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 86726805) has the molecular formula C35H40F3N5O6 and a molecular weight of 683.73 g/mol. Its IUPAC name is [3-[[6-[2,6-difluoro-4-(methoxymethyl)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-(methoxymethyl)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 CID86726805
Molecular FormulaC35H40F3N5O6
Molecular Weight683.73 g/mol
Exact Mass683.29
IUPAC Name[3-[[6-[2,6-difluoro-4-(methoxymethyl)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
SMILESCOCc1cc(F)c(-c2nc(C(=O)Nc3cnc4c(c3N3C[C@H](C)C[C@H](NC(=O)OC(C)(C)C)C3)CCC4OC(C)=O)ccc2F)c(F)c1
InChIInChI=1S/C35H40F3N5O6/c1-18-11-21(40-34(46)49-35(3,4)5)16-43(15-18)32-22-7-10-28(48-19(2)44)30(22)39-14-27(32)42-33(45)26-9-8-23(36)31(41-26)29-24(37)12-20(17-47-6)13-25(29)38/h8-9,12-14,18,21,28H,7,10-11,15-17H2,1-6H3,(H,40,46)(H,42,45)/t18-,21+,28?/m1/s1
InChIKeyWDCHWFNNBYWHQC-AEYXCHBVSA-N
XLogP6.25
TPSA131.98 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500683.73
LogP ≤ 56.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze [3-[[6-[2,6-difluoro-4-(methoxymethyl)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-(methoxymethyl)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-(methoxymethyl)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 86726805) is [3-[[6-[2,6-difluoro-4-(methoxymethyl)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-(methoxymethyl)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-(methoxymethyl)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 COCc1cc(F)c(-c2nc(C(=O)Nc3cnc4c(c3N3C[C@H](C)C[C@H](NC(=O)OC(C)(C)C)C3)CCC4OC(C)=O)ccc2F)c(F)c1.
What is the InChIKey of [3-[[6-[2,6-difluoro-4-(methoxymethyl)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 WDCHWFNNBYWHQC-AEYXCHBVSA-N. The full InChI is InChI=1S/C35H40F3N5O6/c1-18-11-21(40-34(46)49-35(3,4)5)16-43(15-18)32-22-7-10-28(48-19(2)44)30(22)39-14-27(32)42-33(45)26-9-8-23(36)31(41-26)29-24(37)12-20(17-47-6)13-25(29)38/h8-9,12-14,18,21,28H,7,10-11,15-17H2,1-6H3,(H,40,46)(H,42,45)/t18-,21+,28?/m1/s1.
What are the key properties of [3-[[6-[2,6-difluoro-4-(methoxymethyl)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-(methoxymethyl)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 683.73 g/mol, XLogP of 6.25, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[6-[2,6-difluoro-4-(methoxymethyl)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 86726805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).