[3-[[6-(2,6-difluorophenyl)-5-fluoro-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyridine-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

C38H45F3N6O7 — CID 86726751

IUPAC[3-[[6-(2,6-difluorophenyl)-5-fluoro-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyridine-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)c1nc(-c3c(F)cccc3F)c(F)cc1NC(=O)OC(C)(C)C)c2N1C[C@H](C)C[C@H](NC(=O)OC(C)(C)C)C1
InChIInChI=1S/C38H45F3N6O7/c1-19-14-21(43-35(50)53-37(3,4)5)18-47(17-19)33-22-12-13-28(52-20(2)48)30(22)42-16-27(33)44-34(49)32-26(45-36(51)54-38(6,7)8)15-25(41)31(46-32)29-23(39)10-9-11-24(29)40/h9-11,15-16,19,21,28H,12-14,17-18H2,1-8H3,(H,43,50)(H,44,49)(H,45,51)/t19-,21+,28?/m1/s1
InChIKeyZLNBJBRQHOTWQP-CVEZQOAESA-N
MW754.81 g/mol
LogP7.45
Rot. Bonds7

About [3-[[6-(2,6-difluorophenyl)-5-fluoro-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyridine-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-difluorophenyl)-5-fluoro-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyridine-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 86726751) has the molecular formula C38H45F3N6O7 and a molecular weight of 754.81 g/mol. Its IUPAC name is [3-[[6-(2,6-difluorophenyl)-5-fluoro-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyridine-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-difluorophenyl)-5-fluoro-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyridine-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 CID86726751
Molecular FormulaC38H45F3N6O7
Molecular Weight754.81 g/mol
Exact Mass754.33
IUPAC Name[3-[[6-(2,6-difluorophenyl)-5-fluoro-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyridine-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)c1nc(-c3c(F)cccc3F)c(F)cc1NC(=O)OC(C)(C)C)c2N1C[C@H](C)C[C@H](NC(=O)OC(C)(C)C)C1
InChIInChI=1S/C38H45F3N6O7/c1-19-14-21(43-35(50)53-37(3,4)5)18-47(17-19)33-22-12-13-28(52-20(2)48)30(22)42-16-27(33)44-34(49)32-26(45-36(51)54-38(6,7)8)15-25(41)31(46-32)29-23(39)10-9-11-24(29)40/h9-11,15-16,19,21,28H,12-14,17-18H2,1-8H3,(H,43,50)(H,44,49)(H,45,51)/t19-,21+,28?/m1/s1
InChIKeyZLNBJBRQHOTWQP-CVEZQOAESA-N
XLogP7.45
TPSA161.08 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500754.81
LogP ≤ 57.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze [3-[[6-(2,6-difluorophenyl)-5-fluoro-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyridine-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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [3-[[6-(2,6-difluorophenyl)-5-fluoro-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyridine-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-difluorophenyl)-5-fluoro-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyridine-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 86726751) is [3-[[6-(2,6-difluorophenyl)-5-fluoro-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyridine-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-difluorophenyl)-5-fluoro-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyridine-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-difluorophenyl)-5-fluoro-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyridine-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)c1nc(-c3c(F)cccc3F)c(F)cc1NC(=O)OC(C)(C)C)c2N1C[C@H](C)C[C@H](NC(=O)OC(C)(C)C)C1.
What is the InChIKey of [3-[[6-(2,6-difluorophenyl)-5-fluoro-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyridine-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 ZLNBJBRQHOTWQP-CVEZQOAESA-N. The full InChI is InChI=1S/C38H45F3N6O7/c1-19-14-21(43-35(50)53-37(3,4)5)18-47(17-19)33-22-12-13-28(52-20(2)48)30(22)42-16-27(33)44-34(49)32-26(45-36(51)54-38(6,7)8)15-25(41)31(46-32)29-23(39)10-9-11-24(29)40/h9-11,15-16,19,21,28H,12-14,17-18H2,1-8H3,(H,43,50)(H,44,49)(H,45,51)/t19-,21+,28?/m1/s1.
What are the key properties of [3-[[6-(2,6-difluorophenyl)-5-fluoro-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyridine-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-difluorophenyl)-5-fluoro-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyridine-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 754.81 g/mol, XLogP of 7.45, 7 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[6-(2,6-difluorophenyl)-5-fluoro-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyridine-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 86726751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).