[3-[[6-(2,6-difluorophenyl)-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

C33H36F3N5O5 — CID 86726750

IUPAC[3-[[6-(2,6-difluorophenyl)-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)cccc3F)n1)c2N1C[C@H](C)C[C@H](NC(=O)OC(C)(C)C)C1
InChIInChI=1S/C33H36F3N5O5/c1-17-13-19(38-32(44)46-33(3,4)5)16-41(15-17)30-20-9-12-26(45-18(2)42)28(20)37-14-25(30)40-31(43)24-11-10-23(36)29(39-24)27-21(34)7-6-8-22(27)35/h6-8,10-11,14,17,19,26H,9,12-13,15-16H2,1-5H3,(H,38,44)(H,40,43)/t17-,19+,26?/m1/s1
InChIKeyUZPWFBPJGFYASM-CYORASJTSA-N
MW639.68 g/mol
LogP6.10
Rot. Bonds6

About [3-[[6-(2,6-difluorophenyl)-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-difluorophenyl)-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 86726750) has the molecular formula C33H36F3N5O5 and a molecular weight of 639.68 g/mol. Its IUPAC name is [3-[[6-(2,6-difluorophenyl)-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-difluorophenyl)-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 CID86726750
Molecular FormulaC33H36F3N5O5
Molecular Weight639.68 g/mol
Exact Mass639.27
IUPAC Name[3-[[6-(2,6-difluorophenyl)-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)cccc3F)n1)c2N1C[C@H](C)C[C@H](NC(=O)OC(C)(C)C)C1
InChIInChI=1S/C33H36F3N5O5/c1-17-13-19(38-32(44)46-33(3,4)5)16-41(15-17)30-20-9-12-26(45-18(2)42)28(20)37-14-25(30)40-31(43)24-11-10-23(36)29(39-24)27-21(34)7-6-8-22(27)35/h6-8,10-11,14,17,19,26H,9,12-13,15-16H2,1-5H3,(H,38,44)(H,40,43)/t17-,19+,26?/m1/s1
InChIKeyUZPWFBPJGFYASM-CYORASJTSA-N
XLogP6.10
TPSA122.75 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500639.68
LogP ≤ 56.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze [3-[[6-(2,6-difluorophenyl)-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-difluorophenyl)-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-difluorophenyl)-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 86726750) is [3-[[6-(2,6-difluorophenyl)-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-difluorophenyl)-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-difluorophenyl)-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)cccc3F)n1)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-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 UZPWFBPJGFYASM-CYORASJTSA-N. The full InChI is InChI=1S/C33H36F3N5O5/c1-17-13-19(38-32(44)46-33(3,4)5)16-41(15-17)30-20-9-12-26(45-18(2)42)28(20)37-14-25(30)40-31(43)24-11-10-23(36)29(39-24)27-21(34)7-6-8-22(27)35/h6-8,10-11,14,17,19,26H,9,12-13,15-16H2,1-5H3,(H,38,44)(H,40,43)/t17-,19+,26?/m1/s1.
What are the key properties of [3-[[6-(2,6-difluorophenyl)-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-difluorophenyl)-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 639.68 g/mol, XLogP of 6.10, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[6-(2,6-difluorophenyl)-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 86726750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).