[(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] (2S)-5-oxopyrrolidine-2-carboxylate

C31H31F3N6O5 — CID 129071265

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] (2S)-5-oxopyrrolidine-2-carboxylate
SMILESC[C@H]1CN(c2c(NC(=O)c3ccc(F)c(-c4c(F)cccc4F)n3)cnc3c2CC[C@H]3OC(=O)[C@@H]2CCC(=O)N2)C[C@@H](N)[C@@H]1O
InChIInChI=1S/C31H31F3N6O5/c1-14-12-40(13-19(35)29(14)42)28-15-5-9-23(45-31(44)21-8-10-24(41)37-21)26(15)36-11-22(28)39-30(43)20-7-6-18(34)27(38-20)25-16(32)3-2-4-17(25)33/h2-4,6-7,11,14,19,21,23,29,42H,5,8-10,12-13,35H2,1H3,(H,37,41)(H,39,43)/t14-,19+,21-,23+,29+/m0/s1
InChIKeyOLUMTFHJTPZETC-TYBSJVJHSA-N
MW624.62 g/mol
LogP2.77
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] (2S)-5-oxopyrrolidine-2-carboxylate

[(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] (2S)-5-oxopyrrolidine-2-carboxylate (PubChem CID 129071265) has the molecular formula C31H31F3N6O5 and a molecular weight of 624.62 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] (2S)-5-oxopyrrolidine-2-carboxylate.

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] (2S)-5-oxopyrrolidine-2-carboxylate
PubChem CID129071265
Molecular FormulaC31H31F3N6O5
Molecular Weight624.62 g/mol
Exact Mass624.23
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] (2S)-5-oxopyrrolidine-2-carboxylate
SMILESC[C@H]1CN(c2c(NC(=O)c3ccc(F)c(-c4c(F)cccc4F)n3)cnc3c2CC[C@H]3OC(=O)[C@@H]2CCC(=O)N2)C[C@@H](N)[C@@H]1O
InChIInChI=1S/C31H31F3N6O5/c1-14-12-40(13-19(35)29(14)42)28-15-5-9-23(45-31(44)21-8-10-24(41)37-21)26(15)36-11-22(28)39-30(43)20-7-6-18(34)27(38-20)25-16(32)3-2-4-17(25)33/h2-4,6-7,11,14,19,21,23,29,42H,5,8-10,12-13,35H2,1H3,(H,37,41)(H,39,43)/t14-,19+,21-,23+,29+/m0/s1
InChIKeyOLUMTFHJTPZETC-TYBSJVJHSA-N
XLogP2.77
TPSA159.77 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500624.62
LogP ≤ 52.77
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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] (2S)-5-oxopyrrolidine-2-carboxylate 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] (2S)-5-oxopyrrolidine-2-carboxylate?
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] (2S)-5-oxopyrrolidine-2-carboxylate (CID 129071265) 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] (2S)-5-oxopyrrolidine-2-carboxylate.
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] (2S)-5-oxopyrrolidine-2-carboxylate?
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] (2S)-5-oxopyrrolidine-2-carboxylate is C[C@H]1CN(c2c(NC(=O)c3ccc(F)c(-c4c(F)cccc4F)n3)cnc3c2CC[C@H]3OC(=O)[C@@H]2CCC(=O)N2)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] (2S)-5-oxopyrrolidine-2-carboxylate?
The InChIKey is OLUMTFHJTPZETC-TYBSJVJHSA-N. The full InChI is InChI=1S/C31H31F3N6O5/c1-14-12-40(13-19(35)29(14)42)28-15-5-9-23(45-31(44)21-8-10-24(41)37-21)26(15)36-11-22(28)39-30(43)20-7-6-18(34)27(38-20)25-16(32)3-2-4-17(25)33/h2-4,6-7,11,14,19,21,23,29,42H,5,8-10,12-13,35H2,1H3,(H,37,41)(H,39,43)/t14-,19+,21-,23+,29+/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] (2S)-5-oxopyrrolidine-2-carboxylate?
[(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] (2S)-5-oxopyrrolidine-2-carboxylate has a molecular weight of 624.62 g/mol, XLogP of 2.77, 6 rotatable bonds, 4 hydrogen bond donors, and 9 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] (2S)-5-oxopyrrolidine-2-carboxylate is sourced from PubChem (CID 129071265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).