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

C32H35F3N6O5 — CID 86726709

IUPAC[3-[[3-amino-6-(2,6-difluorophenyl)-5-fluoropyridine-2-carbonyl]amino]-4-[(3S)-3-[(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)cc1N)c2N1CCC[C@H](NC(=O)OC(C)(C)C)C1
InChIInChI=1S/C32H35F3N6O5/c1-16(42)45-24-11-10-18-26(24)37-14-23(29(18)41-12-6-7-17(15-41)38-31(44)46-32(2,3)4)39-30(43)28-22(36)13-21(35)27(40-28)25-19(33)8-5-9-20(25)34/h5,8-9,13-14,17,24H,6-7,10-12,15,36H2,1-4H3,(H,38,44)(H,39,43)/t17-,24?/m0/s1
InChIKeyBBSXCGZGOQHFSC-KEJDIYNNSA-N
MW640.66 g/mol
LogP5.44
Rot. Bonds6

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

[3-[[3-amino-6-(2,6-difluorophenyl)-5-fluoropyridine-2-carbonyl]amino]-4-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-6,7-dihydro-5H-cyclopenta[b]pyridin-7-yl] acetate (PubChem CID 86726709) has the molecular formula C32H35F3N6O5 and a molecular weight of 640.66 g/mol. Its IUPAC name is [3-[[3-amino-6-(2,6-difluorophenyl)-5-fluoropyridine-2-carbonyl]amino]-4-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-6,7-dihydro-5H-cyclopenta[b]pyridin-7-yl] acetate.

Molecular Properties

Compound Name[3-[[3-amino-6-(2,6-difluorophenyl)-5-fluoropyridine-2-carbonyl]amino]-4-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-6,7-dihydro-5H-cyclopenta[b]pyridin-7-yl] acetate
PubChem CID86726709
Molecular FormulaC32H35F3N6O5
Molecular Weight640.66 g/mol
Exact Mass640.26
IUPAC Name[3-[[3-amino-6-(2,6-difluorophenyl)-5-fluoropyridine-2-carbonyl]amino]-4-[(3S)-3-[(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)cc1N)c2N1CCC[C@H](NC(=O)OC(C)(C)C)C1
InChIInChI=1S/C32H35F3N6O5/c1-16(42)45-24-11-10-18-26(24)37-14-23(29(18)41-12-6-7-17(15-41)38-31(44)46-32(2,3)4)39-30(43)28-22(36)13-21(35)27(40-28)25-19(33)8-5-9-20(25)34/h5,8-9,13-14,17,24H,6-7,10-12,15,36H2,1-4H3,(H,38,44)(H,39,43)/t17-,24?/m0/s1
InChIKeyBBSXCGZGOQHFSC-KEJDIYNNSA-N
XLogP5.44
TPSA148.77 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500640.66
LogP ≤ 55.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze [3-[[3-amino-6-(2,6-difluorophenyl)-5-fluoropyridine-2-carbonyl]amino]-4-[(3S)-3-[(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-[[3-amino-6-(2,6-difluorophenyl)-5-fluoropyridine-2-carbonyl]amino]-4-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-6,7-dihydro-5H-cyclopenta[b]pyridin-7-yl] acetate?
The IUPAC name of [3-[[3-amino-6-(2,6-difluorophenyl)-5-fluoropyridine-2-carbonyl]amino]-4-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-6,7-dihydro-5H-cyclopenta[b]pyridin-7-yl] acetate (CID 86726709) is [3-[[3-amino-6-(2,6-difluorophenyl)-5-fluoropyridine-2-carbonyl]amino]-4-[(3S)-3-[(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-[[3-amino-6-(2,6-difluorophenyl)-5-fluoropyridine-2-carbonyl]amino]-4-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-6,7-dihydro-5H-cyclopenta[b]pyridin-7-yl] acetate?
The canonical SMILES for [3-[[3-amino-6-(2,6-difluorophenyl)-5-fluoropyridine-2-carbonyl]amino]-4-[(3S)-3-[(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)cc1N)c2N1CCC[C@H](NC(=O)OC(C)(C)C)C1.
What is the InChIKey of [3-[[3-amino-6-(2,6-difluorophenyl)-5-fluoropyridine-2-carbonyl]amino]-4-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-6,7-dihydro-5H-cyclopenta[b]pyridin-7-yl] acetate?
The InChIKey is BBSXCGZGOQHFSC-KEJDIYNNSA-N. The full InChI is InChI=1S/C32H35F3N6O5/c1-16(42)45-24-11-10-18-26(24)37-14-23(29(18)41-12-6-7-17(15-41)38-31(44)46-32(2,3)4)39-30(43)28-22(36)13-21(35)27(40-28)25-19(33)8-5-9-20(25)34/h5,8-9,13-14,17,24H,6-7,10-12,15,36H2,1-4H3,(H,38,44)(H,39,43)/t17-,24?/m0/s1.
What are the key properties of [3-[[3-amino-6-(2,6-difluorophenyl)-5-fluoropyridine-2-carbonyl]amino]-4-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-6,7-dihydro-5H-cyclopenta[b]pyridin-7-yl] acetate?
[3-[[3-amino-6-(2,6-difluorophenyl)-5-fluoropyridine-2-carbonyl]amino]-4-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-6,7-dihydro-5H-cyclopenta[b]pyridin-7-yl] acetate has a molecular weight of 640.66 g/mol, XLogP of 5.44, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[3-amino-6-(2,6-difluorophenyl)-5-fluoropyridine-2-carbonyl]amino]-4-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-6,7-dihydro-5H-cyclopenta[b]pyridin-7-yl] acetate is sourced from PubChem (CID 86726709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).