tert-butyl N-[(3S,5R)-1-[3-[[6-[2,6-difluoro-4-(oxan-3-yloxy)phenyl]-5-fluoropyridine-2-carbonyl]amino]-7-hydroxy-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl]-5-methylpiperidin-3-yl]carbamate

C36H42F3N5O6 — CID 86726835

About tert-butyl N-[(3S,5R)-1-[3-[[6-[2,6-difluoro-4-(oxan-3-yloxy)phenyl]-5-fluoropyridine-2-carbonyl]amino]-7-hydroxy-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl]-5-methylpiperidin-3-yl]carbamate

tert-butyl N-[(3S,5R)-1-[3-[[6-[2,6-difluoro-4-(oxan-3-yloxy)phenyl]-5-fluoropyridine-2-carbonyl]amino]-7-hydroxy-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl]-5-methylpiperidin-3-yl]carbamate (PubChem CID 86726835) has the molecular formula C36H42F3N5O6 and a molecular weight of 697.76 g/mol. Its IUPAC name is tert-butyl N-[(3S,5R)-1-[3-[[6-[2,6-difluoro-4-(oxan-3-yloxy)phenyl]-5-fluoropyridine-2-carbonyl]amino]-7-hydroxy-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl]-5-methylpiperidin-3-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(3S,5R)-1-[3-[[6-[2,6-difluoro-4-(oxan-3-yloxy)phenyl]-5-fluoropyridine-2-carbonyl]amino]-7-hydroxy-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl]-5-methylpiperidin-3-yl]carbamate
• PubChem CID: 86726835
• Molecular Formula: C36H42F3N5O6
• Molecular Weight: 697.76 g/mol
• Exact Mass: 697.31
• IUPAC Name: tert-butyl N-[(3S,5R)-1-[3-[[6-[2,6-difluoro-4-(oxan-3-yloxy)phenyl]-5-fluoropyridine-2-carbonyl]amino]-7-hydroxy-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl]-5-methylpiperidin-3-yl]carbamate
• SMILES: C[C@@H]1C[C@H](NC(=O)OC(C)(C)C)CN(c2c(NC(=O)c3ccc(F)c(-c4c(F)cc(OC5CCCOC5)cc4F)n3)cnc3c2CCC3O)C1
• InChI: InChI=1S/C36H42F3N5O6/c1-19-12-20(41-35(47)50-36(2,3)4)17-44(16-19)33-23-7-10-29(45)31(23)40-15-28(33)43-34(46)27-9-8-24(37)32(42-27)30-25(38)13-22(14-26(30)39)49-21-6-5-11-48-18-21/h8-9,13-15,19-21,29,45H,5-7,10-12,16-18H2,1-4H3,(H,41,47)(H,43,46)/t19-,20+,21?,29?/m1/s1
• InChIKey: IPRJBAHTELZSNS-HDNKMDRFSA-N
• XLogP: 6.09
• TPSA: 135.14 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	697.76
LogP ≤ 5	6.09
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3S,5R)-1-[3-[[6-[2,6-difluoro-4-(oxan-3-yloxy)phenyl]-5-fluoropyridine-2-carbonyl]amino]-7-hydroxy-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl]-5-methylpiperidin-3-yl]carbamate?

The IUPAC name of tert-butyl N-[(3S,5R)-1-[3-[[6-[2,6-difluoro-4-(oxan-3-yloxy)phenyl]-5-fluoropyridine-2-carbonyl]amino]-7-hydroxy-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl]-5-methylpiperidin-3-yl]carbamate (CID 86726835) is tert-butyl N-[(3S,5R)-1-[3-[[6-[2,6-difluoro-4-(oxan-3-yloxy)phenyl]-5-fluoropyridine-2-carbonyl]amino]-7-hydroxy-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl]-5-methylpiperidin-3-yl]carbamate.

What is the SMILES notation for tert-butyl N-[(3S,5R)-1-[3-[[6-[2,6-difluoro-4-(oxan-3-yloxy)phenyl]-5-fluoropyridine-2-carbonyl]amino]-7-hydroxy-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl]-5-methylpiperidin-3-yl]carbamate?

The canonical SMILES for tert-butyl N-[(3S,5R)-1-[3-[[6-[2,6-difluoro-4-(oxan-3-yloxy)phenyl]-5-fluoropyridine-2-carbonyl]amino]-7-hydroxy-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl]-5-methylpiperidin-3-yl]carbamate is C[C@@H]1C[C@H](NC(=O)OC(C)(C)C)CN(c2c(NC(=O)c3ccc(F)c(-c4c(F)cc(OC5CCCOC5)cc4F)n3)cnc3c2CCC3O)C1.

What is the InChIKey of tert-butyl N-[(3S,5R)-1-[3-[[6-[2,6-difluoro-4-(oxan-3-yloxy)phenyl]-5-fluoropyridine-2-carbonyl]amino]-7-hydroxy-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl]-5-methylpiperidin-3-yl]carbamate?

The InChIKey is IPRJBAHTELZSNS-HDNKMDRFSA-N. The full InChI is InChI=1S/C36H42F3N5O6/c1-19-12-20(41-35(47)50-36(2,3)4)17-44(16-19)33-23-7-10-29(45)31(23)40-15-28(33)43-34(46)27-9-8-24(37)32(42-27)30-25(38)13-22(14-26(30)39)49-21-6-5-11-48-18-21/h8-9,13-15,19-21,29,45H,5-7,10-12,16-18H2,1-4H3,(H,41,47)(H,43,46)/t19-,20+,21?,29?/m1/s1.

What are the key properties of tert-butyl N-[(3S,5R)-1-[3-[[6-[2,6-difluoro-4-(oxan-3-yloxy)phenyl]-5-fluoropyridine-2-carbonyl]amino]-7-hydroxy-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl]-5-methylpiperidin-3-yl]carbamate?

tert-butyl N-[(3S,5R)-1-[3-[[6-[2,6-difluoro-4-(oxan-3-yloxy)phenyl]-5-fluoropyridine-2-carbonyl]amino]-7-hydroxy-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl]-5-methylpiperidin-3-yl]carbamate has a molecular weight of 697.76 g/mol, XLogP of 6.09, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(3S,5R)-1-[3-[[6-[2,6-difluoro-4-(oxan-3-yloxy)phenyl]-5-fluoropyridine-2-carbonyl]amino]-7-hydroxy-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl]-5-methylpiperidin-3-yl]carbamate is sourced from PubChem (CID 86726835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).