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

C27H26F3N5O4 — CID 90284750

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

[1-[3-[[6-(2,6-difluorophenyl)-5-fluoropyridine-2-carbonyl]amino]-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl]-4-hydroxy-5-methylpiperidin-3-yl]carbamic acid (PubChem CID 90284750) has the molecular formula C27H26F3N5O4 and a molecular weight of 541.53 g/mol. Its IUPAC name is [1-[3-[[6-(2,6-difluorophenyl)-5-fluoropyridine-2-carbonyl]amino]-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl]-4-hydroxy-5-methylpiperidin-3-yl]carbamic acid.

Molecular Properties

• Compound Name: [1-[3-[[6-(2,6-difluorophenyl)-5-fluoropyridine-2-carbonyl]amino]-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl]-4-hydroxy-5-methylpiperidin-3-yl]carbamic acid
• PubChem CID: 90284750
• Molecular Formula: C27H26F3N5O4
• Molecular Weight: 541.53 g/mol
• Exact Mass: 541.19
• IUPAC Name: [1-[3-[[6-(2,6-difluorophenyl)-5-fluoropyridine-2-carbonyl]amino]-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl]-4-hydroxy-5-methylpiperidin-3-yl]carbamic acid
• SMILES: CC1CN(c2c(NC(=O)c3ccc(F)c(-c4c(F)cccc4F)n3)cnc3c2CCC3)CC(NC(=O)O)C1O
• InChI: InChI=1S/C27H26F3N5O4/c1-13-11-35(12-21(25(13)36)34-27(38)39)24-14-4-2-7-18(14)31-10-20(24)33-26(37)19-9-8-17(30)23(32-19)22-15(28)5-3-6-16(22)29/h3,5-6,8-10,13,21,25,34,36H,2,4,7,11-12H2,1H3,(H,33,37)(H,38,39)
• InChIKey: PHLKHMSNTDXPPB-UHFFFAOYSA-N
• XLogP: 3.76
• TPSA: 127.68 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	541.53
LogP ≤ 5	3.76
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of [1-[3-[[6-(2,6-difluorophenyl)-5-fluoropyridine-2-carbonyl]amino]-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl]-4-hydroxy-5-methylpiperidin-3-yl]carbamic acid?

The IUPAC name of [1-[3-[[6-(2,6-difluorophenyl)-5-fluoropyridine-2-carbonyl]amino]-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl]-4-hydroxy-5-methylpiperidin-3-yl]carbamic acid (CID 90284750) is [1-[3-[[6-(2,6-difluorophenyl)-5-fluoropyridine-2-carbonyl]amino]-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl]-4-hydroxy-5-methylpiperidin-3-yl]carbamic acid.

What is the SMILES notation for [1-[3-[[6-(2,6-difluorophenyl)-5-fluoropyridine-2-carbonyl]amino]-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl]-4-hydroxy-5-methylpiperidin-3-yl]carbamic acid?

The canonical SMILES for [1-[3-[[6-(2,6-difluorophenyl)-5-fluoropyridine-2-carbonyl]amino]-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl]-4-hydroxy-5-methylpiperidin-3-yl]carbamic acid is CC1CN(c2c(NC(=O)c3ccc(F)c(-c4c(F)cccc4F)n3)cnc3c2CCC3)CC(NC(=O)O)C1O.

What is the InChIKey of [1-[3-[[6-(2,6-difluorophenyl)-5-fluoropyridine-2-carbonyl]amino]-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl]-4-hydroxy-5-methylpiperidin-3-yl]carbamic acid?

The InChIKey is PHLKHMSNTDXPPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26F3N5O4/c1-13-11-35(12-21(25(13)36)34-27(38)39)24-14-4-2-7-18(14)31-10-20(24)33-26(37)19-9-8-17(30)23(32-19)22-15(28)5-3-6-16(22)29/h3,5-6,8-10,13,21,25,34,36H,2,4,7,11-12H2,1H3,(H,33,37)(H,38,39).

What are the key properties of [1-[3-[[6-(2,6-difluorophenyl)-5-fluoropyridine-2-carbonyl]amino]-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl]-4-hydroxy-5-methylpiperidin-3-yl]carbamic acid?

[1-[3-[[6-(2,6-difluorophenyl)-5-fluoropyridine-2-carbonyl]amino]-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl]-4-hydroxy-5-methylpiperidin-3-yl]carbamic acid has a molecular weight of 541.53 g/mol, XLogP of 3.76, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[3-[[6-(2,6-difluorophenyl)-5-fluoropyridine-2-carbonyl]amino]-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl]-4-hydroxy-5-methylpiperidin-3-yl]carbamic acid is sourced from PubChem (CID 90284750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).