[(7R)-4-[(3R,4R,5S)-3-amino-4-hydroxy-5-methylpiperidin-1-yl]-3-[[6-(2,6-difluorophenyl)-5-fluoropyridine-2-carbonyl]amino]-6,7-dihydro-5H-cyclopenta[b]pyridin-7-yl] benzoate

C33H30F3N5O4 — CID 126673674

IUPAC[(7R)-4-[(3R,4R,5S)-3-amino-4-hydroxy-5-methylpiperidin-1-yl]-3-[[6-(2,6-difluorophenyl)-5-fluoropyridine-2-carbonyl]amino]-6,7-dihydro-5H-cyclopenta[b]pyridin-7-yl] benzoate
SMILESC[C@H]1CN(c2c(NC(=O)c3ccc(F)c(-c4c(F)cccc4F)n3)cnc3c2CC[C@H]3OC(=O)c2ccccc2)C[C@@H](N)[C@@H]1O
InChIInChI=1S/C33H30F3N5O4/c1-17-15-41(16-23(37)31(17)42)30-19-10-13-26(45-33(44)18-6-3-2-4-7-18)28(19)38-14-25(30)40-32(43)24-12-11-22(36)29(39-24)27-20(34)8-5-9-21(27)35/h2-9,11-12,14,17,23,26,31,42H,10,13,15-16,37H2,1H3,(H,40,43)/t17-,23+,26+,31+/m0/s1
InChIKeySNEAPANAYFRXSI-IAFUYCQDSA-N
MW617.63 g/mol
LogP4.80
Rot. Bonds6

About [(7R)-4-[(3R,4R,5S)-3-amino-4-hydroxy-5-methylpiperidin-1-yl]-3-[[6-(2,6-difluorophenyl)-5-fluoropyridine-2-carbonyl]amino]-6,7-dihydro-5H-cyclopenta[b]pyridin-7-yl] benzoate

[(7R)-4-[(3R,4R,5S)-3-amino-4-hydroxy-5-methylpiperidin-1-yl]-3-[[6-(2,6-difluorophenyl)-5-fluoropyridine-2-carbonyl]amino]-6,7-dihydro-5H-cyclopenta[b]pyridin-7-yl] benzoate (PubChem CID 126673674) has the molecular formula C33H30F3N5O4 and a molecular weight of 617.63 g/mol. Its IUPAC name is [(7R)-4-[(3R,4R,5S)-3-amino-4-hydroxy-5-methylpiperidin-1-yl]-3-[[6-(2,6-difluorophenyl)-5-fluoropyridine-2-carbonyl]amino]-6,7-dihydro-5H-cyclopenta[b]pyridin-7-yl] benzoate.

Molecular Properties

Compound Name[(7R)-4-[(3R,4R,5S)-3-amino-4-hydroxy-5-methylpiperidin-1-yl]-3-[[6-(2,6-difluorophenyl)-5-fluoropyridine-2-carbonyl]amino]-6,7-dihydro-5H-cyclopenta[b]pyridin-7-yl] benzoate
PubChem CID126673674
Molecular FormulaC33H30F3N5O4
Molecular Weight617.63 g/mol
Exact Mass617.22
IUPAC Name[(7R)-4-[(3R,4R,5S)-3-amino-4-hydroxy-5-methylpiperidin-1-yl]-3-[[6-(2,6-difluorophenyl)-5-fluoropyridine-2-carbonyl]amino]-6,7-dihydro-5H-cyclopenta[b]pyridin-7-yl] benzoate
SMILESC[C@H]1CN(c2c(NC(=O)c3ccc(F)c(-c4c(F)cccc4F)n3)cnc3c2CC[C@H]3OC(=O)c2ccccc2)C[C@@H](N)[C@@H]1O
InChIInChI=1S/C33H30F3N5O4/c1-17-15-41(16-23(37)31(17)42)30-19-10-13-26(45-33(44)18-6-3-2-4-7-18)28(19)38-14-25(30)40-32(43)24-12-11-22(36)29(39-24)27-20(34)8-5-9-21(27)35/h2-9,11-12,14,17,23,26,31,42H,10,13,15-16,37H2,1H3,(H,40,43)/t17-,23+,26+,31+/m0/s1
InChIKeySNEAPANAYFRXSI-IAFUYCQDSA-N
XLogP4.80
TPSA130.67 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500617.63
LogP ≤ 54.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze [(7R)-4-[(3R,4R,5S)-3-amino-4-hydroxy-5-methylpiperidin-1-yl]-3-[[6-(2,6-difluorophenyl)-5-fluoropyridine-2-carbonyl]amino]-6,7-dihydro-5H-cyclopenta[b]pyridin-7-yl] benzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(7R)-4-[(3R,4R,5S)-3-amino-4-hydroxy-5-methylpiperidin-1-yl]-3-[[6-(2,6-difluorophenyl)-5-fluoropyridine-2-carbonyl]amino]-6,7-dihydro-5H-cyclopenta[b]pyridin-7-yl] benzoate?
The IUPAC name of [(7R)-4-[(3R,4R,5S)-3-amino-4-hydroxy-5-methylpiperidin-1-yl]-3-[[6-(2,6-difluorophenyl)-5-fluoropyridine-2-carbonyl]amino]-6,7-dihydro-5H-cyclopenta[b]pyridin-7-yl] benzoate (CID 126673674) is [(7R)-4-[(3R,4R,5S)-3-amino-4-hydroxy-5-methylpiperidin-1-yl]-3-[[6-(2,6-difluorophenyl)-5-fluoropyridine-2-carbonyl]amino]-6,7-dihydro-5H-cyclopenta[b]pyridin-7-yl] benzoate.
What is the SMILES notation for [(7R)-4-[(3R,4R,5S)-3-amino-4-hydroxy-5-methylpiperidin-1-yl]-3-[[6-(2,6-difluorophenyl)-5-fluoropyridine-2-carbonyl]amino]-6,7-dihydro-5H-cyclopenta[b]pyridin-7-yl] benzoate?
The canonical SMILES for [(7R)-4-[(3R,4R,5S)-3-amino-4-hydroxy-5-methylpiperidin-1-yl]-3-[[6-(2,6-difluorophenyl)-5-fluoropyridine-2-carbonyl]amino]-6,7-dihydro-5H-cyclopenta[b]pyridin-7-yl] benzoate is C[C@H]1CN(c2c(NC(=O)c3ccc(F)c(-c4c(F)cccc4F)n3)cnc3c2CC[C@H]3OC(=O)c2ccccc2)C[C@@H](N)[C@@H]1O.
What is the InChIKey of [(7R)-4-[(3R,4R,5S)-3-amino-4-hydroxy-5-methylpiperidin-1-yl]-3-[[6-(2,6-difluorophenyl)-5-fluoropyridine-2-carbonyl]amino]-6,7-dihydro-5H-cyclopenta[b]pyridin-7-yl] benzoate?
The InChIKey is SNEAPANAYFRXSI-IAFUYCQDSA-N. The full InChI is InChI=1S/C33H30F3N5O4/c1-17-15-41(16-23(37)31(17)42)30-19-10-13-26(45-33(44)18-6-3-2-4-7-18)28(19)38-14-25(30)40-32(43)24-12-11-22(36)29(39-24)27-20(34)8-5-9-21(27)35/h2-9,11-12,14,17,23,26,31,42H,10,13,15-16,37H2,1H3,(H,40,43)/t17-,23+,26+,31+/m0/s1.
What are the key properties of [(7R)-4-[(3R,4R,5S)-3-amino-4-hydroxy-5-methylpiperidin-1-yl]-3-[[6-(2,6-difluorophenyl)-5-fluoropyridine-2-carbonyl]amino]-6,7-dihydro-5H-cyclopenta[b]pyridin-7-yl] benzoate?
[(7R)-4-[(3R,4R,5S)-3-amino-4-hydroxy-5-methylpiperidin-1-yl]-3-[[6-(2,6-difluorophenyl)-5-fluoropyridine-2-carbonyl]amino]-6,7-dihydro-5H-cyclopenta[b]pyridin-7-yl] benzoate has a molecular weight of 617.63 g/mol, XLogP of 4.80, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(7R)-4-[(3R,4R,5S)-3-amino-4-hydroxy-5-methylpiperidin-1-yl]-3-[[6-(2,6-difluorophenyl)-5-fluoropyridine-2-carbonyl]amino]-6,7-dihydro-5H-cyclopenta[b]pyridin-7-yl] benzoate is sourced from PubChem (CID 126673674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).