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

C34H38F3N5O6 — CID 86726802

IUPAC[3-[[6-(2,6-difluorophenyl)-5-fluoropyridine-2-carbonyl]amino]-4-[(3S,5R)-4-hydroxy-3,4-dimethyl-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)cccc3F)n1)c2N1C[C@H](C)C(C)(O)[C@H](NC(=O)OC(C)(C)C)C1
InChIInChI=1S/C34H38F3N5O6/c1-17-15-42(16-26(34(17,6)46)41-32(45)48-33(3,4)5)30-19-10-13-25(47-18(2)43)28(19)38-14-24(30)40-31(44)23-12-11-22(37)29(39-23)27-20(35)8-7-9-21(27)36/h7-9,11-12,14,17,25-26,46H,10,13,15-16H2,1-6H3,(H,40,44)(H,41,45)/t17-,25?,26+,34?/m0/s1
InChIKeyAOXOAQZPFSLWDU-UVOLNKAHSA-N
MW669.70 g/mol
LogP5.46
Rot. Bonds6

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

[3-[[6-(2,6-difluorophenyl)-5-fluoropyridine-2-carbonyl]amino]-4-[(3S,5R)-4-hydroxy-3,4-dimethyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-6,7-dihydro-5H-cyclopenta[b]pyridin-7-yl] acetate (PubChem CID 86726802) has the molecular formula C34H38F3N5O6 and a molecular weight of 669.70 g/mol. Its IUPAC name is [3-[[6-(2,6-difluorophenyl)-5-fluoropyridine-2-carbonyl]amino]-4-[(3S,5R)-4-hydroxy-3,4-dimethyl-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-difluorophenyl)-5-fluoropyridine-2-carbonyl]amino]-4-[(3S,5R)-4-hydroxy-3,4-dimethyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-6,7-dihydro-5H-cyclopenta[b]pyridin-7-yl] acetate
PubChem CID86726802
Molecular FormulaC34H38F3N5O6
Molecular Weight669.70 g/mol
Exact Mass669.28
IUPAC Name[3-[[6-(2,6-difluorophenyl)-5-fluoropyridine-2-carbonyl]amino]-4-[(3S,5R)-4-hydroxy-3,4-dimethyl-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)cccc3F)n1)c2N1C[C@H](C)C(C)(O)[C@H](NC(=O)OC(C)(C)C)C1
InChIInChI=1S/C34H38F3N5O6/c1-17-15-42(16-26(34(17,6)46)41-32(45)48-33(3,4)5)30-19-10-13-25(47-18(2)43)28(19)38-14-24(30)40-31(44)23-12-11-22(37)29(39-23)27-20(35)8-7-9-21(27)36/h7-9,11-12,14,17,25-26,46H,10,13,15-16H2,1-6H3,(H,40,44)(H,41,45)/t17-,25?,26+,34?/m0/s1
InChIKeyAOXOAQZPFSLWDU-UVOLNKAHSA-N
XLogP5.46
TPSA142.98 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500669.70
LogP ≤ 55.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze [3-[[6-(2,6-difluorophenyl)-5-fluoropyridine-2-carbonyl]amino]-4-[(3S,5R)-4-hydroxy-3,4-dimethyl-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-difluorophenyl)-5-fluoropyridine-2-carbonyl]amino]-4-[(3S,5R)-4-hydroxy-3,4-dimethyl-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-difluorophenyl)-5-fluoropyridine-2-carbonyl]amino]-4-[(3S,5R)-4-hydroxy-3,4-dimethyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-6,7-dihydro-5H-cyclopenta[b]pyridin-7-yl] acetate (CID 86726802) is [3-[[6-(2,6-difluorophenyl)-5-fluoropyridine-2-carbonyl]amino]-4-[(3S,5R)-4-hydroxy-3,4-dimethyl-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-difluorophenyl)-5-fluoropyridine-2-carbonyl]amino]-4-[(3S,5R)-4-hydroxy-3,4-dimethyl-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-difluorophenyl)-5-fluoropyridine-2-carbonyl]amino]-4-[(3S,5R)-4-hydroxy-3,4-dimethyl-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)cccc3F)n1)c2N1C[C@H](C)C(C)(O)[C@H](NC(=O)OC(C)(C)C)C1.
What is the InChIKey of [3-[[6-(2,6-difluorophenyl)-5-fluoropyridine-2-carbonyl]amino]-4-[(3S,5R)-4-hydroxy-3,4-dimethyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-6,7-dihydro-5H-cyclopenta[b]pyridin-7-yl] acetate?
The InChIKey is AOXOAQZPFSLWDU-UVOLNKAHSA-N. The full InChI is InChI=1S/C34H38F3N5O6/c1-17-15-42(16-26(34(17,6)46)41-32(45)48-33(3,4)5)30-19-10-13-25(47-18(2)43)28(19)38-14-24(30)40-31(44)23-12-11-22(37)29(39-23)27-20(35)8-7-9-21(27)36/h7-9,11-12,14,17,25-26,46H,10,13,15-16H2,1-6H3,(H,40,44)(H,41,45)/t17-,25?,26+,34?/m0/s1.
What are the key properties of [3-[[6-(2,6-difluorophenyl)-5-fluoropyridine-2-carbonyl]amino]-4-[(3S,5R)-4-hydroxy-3,4-dimethyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-6,7-dihydro-5H-cyclopenta[b]pyridin-7-yl] acetate?
[3-[[6-(2,6-difluorophenyl)-5-fluoropyridine-2-carbonyl]amino]-4-[(3S,5R)-4-hydroxy-3,4-dimethyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-6,7-dihydro-5H-cyclopenta[b]pyridin-7-yl] acetate has a molecular weight of 669.70 g/mol, XLogP of 5.46, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[6-(2,6-difluorophenyl)-5-fluoropyridine-2-carbonyl]amino]-4-[(3S,5R)-4-hydroxy-3,4-dimethyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-6,7-dihydro-5H-cyclopenta[b]pyridin-7-yl] acetate is sourced from PubChem (CID 86726802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).