6-[(1S,5R)-3-[[2-[2,4-dichloro-5-(hydroxymethyl)phenoxy]-2-methylpropanoyl]amino]-8-azabicyclo[3.2.1]octan-8-yl]-N-(2,2-difluoroethyl)pyridine-3-carboxamide

C26H30Cl2F2N4O4 — CID 87333889

About 6-[(1S,5R)-3-[[2-[2,4-dichloro-5-(hydroxymethyl)phenoxy]-2-methylpropanoyl]amino]-8-azabicyclo[3.2.1]octan-8-yl]-N-(2,2-difluoroethyl)pyridine-3-carboxamide

6-[(1S,5R)-3-[[2-[2,4-dichloro-5-(hydroxymethyl)phenoxy]-2-methylpropanoyl]amino]-8-azabicyclo[3.2.1]octan-8-yl]-N-(2,2-difluoroethyl)pyridine-3-carboxamide (PubChem CID 87333889) has the molecular formula C26H30Cl2F2N4O4 and a molecular weight of 571.45 g/mol. Its IUPAC name is 6-[(1S,5R)-3-[[2-[2,4-dichloro-5-(hydroxymethyl)phenoxy]-2-methylpropanoyl]amino]-8-azabicyclo[3.2.1]octan-8-yl]-N-(2,2-difluoroethyl)pyridine-3-carboxamide.

Molecular Properties

• Compound Name: 6-[(1S,5R)-3-[[2-[2,4-dichloro-5-(hydroxymethyl)phenoxy]-2-methylpropanoyl]amino]-8-azabicyclo[3.2.1]octan-8-yl]-N-(2,2-difluoroethyl)pyridine-3-carboxamide
• PubChem CID: 87333889
• Molecular Formula: C26H30Cl2F2N4O4
• Molecular Weight: 571.45 g/mol
• Exact Mass: 570.16
• IUPAC Name: 6-[(1S,5R)-3-[[2-[2,4-dichloro-5-(hydroxymethyl)phenoxy]-2-methylpropanoyl]amino]-8-azabicyclo[3.2.1]octan-8-yl]-N-(2,2-difluoroethyl)pyridine-3-carboxamide
• SMILES: CC(C)(Oc1cc(CO)c(Cl)cc1Cl)C(=O)NC1C[C@H]2CC[C@@H](C1)N2c1ccc(C(=O)NCC(F)F)cn1
• InChI: InChI=1S/C26H30Cl2F2N4O4/c1-26(2,38-21-7-15(13-35)19(27)10-20(21)28)25(37)33-16-8-17-4-5-18(9-16)34(17)23-6-3-14(11-31-23)24(36)32-12-22(29)30/h3,6-7,10-11,16-18,22,35H,4-5,8-9,12-13H2,1-2H3,(H,32,36)(H,33,37)/t16?,17-,18+
• InChIKey: PLBJCGFHQGLEAU-AYHJJNSGSA-N
• XLogP: 4.35
• TPSA: 103.79 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	571.45
LogP ≤ 5	4.35
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 6-[(1S,5R)-3-[[2-[2,4-dichloro-5-(hydroxymethyl)phenoxy]-2-methylpropanoyl]amino]-8-azabicyclo[3.2.1]octan-8-yl]-N-(2,2-difluoroethyl)pyridine-3-carboxamide?

The IUPAC name of 6-[(1S,5R)-3-[[2-[2,4-dichloro-5-(hydroxymethyl)phenoxy]-2-methylpropanoyl]amino]-8-azabicyclo[3.2.1]octan-8-yl]-N-(2,2-difluoroethyl)pyridine-3-carboxamide (CID 87333889) is 6-[(1S,5R)-3-[[2-[2,4-dichloro-5-(hydroxymethyl)phenoxy]-2-methylpropanoyl]amino]-8-azabicyclo[3.2.1]octan-8-yl]-N-(2,2-difluoroethyl)pyridine-3-carboxamide.

What is the SMILES notation for 6-[(1S,5R)-3-[[2-[2,4-dichloro-5-(hydroxymethyl)phenoxy]-2-methylpropanoyl]amino]-8-azabicyclo[3.2.1]octan-8-yl]-N-(2,2-difluoroethyl)pyridine-3-carboxamide?

The canonical SMILES for 6-[(1S,5R)-3-[[2-[2,4-dichloro-5-(hydroxymethyl)phenoxy]-2-methylpropanoyl]amino]-8-azabicyclo[3.2.1]octan-8-yl]-N-(2,2-difluoroethyl)pyridine-3-carboxamide is CC(C)(Oc1cc(CO)c(Cl)cc1Cl)C(=O)NC1C[C@H]2CC[C@@H](C1)N2c1ccc(C(=O)NCC(F)F)cn1.

What is the InChIKey of 6-[(1S,5R)-3-[[2-[2,4-dichloro-5-(hydroxymethyl)phenoxy]-2-methylpropanoyl]amino]-8-azabicyclo[3.2.1]octan-8-yl]-N-(2,2-difluoroethyl)pyridine-3-carboxamide?

The InChIKey is PLBJCGFHQGLEAU-AYHJJNSGSA-N. The full InChI is InChI=1S/C26H30Cl2F2N4O4/c1-26(2,38-21-7-15(13-35)19(27)10-20(21)28)25(37)33-16-8-17-4-5-18(9-16)34(17)23-6-3-14(11-31-23)24(36)32-12-22(29)30/h3,6-7,10-11,16-18,22,35H,4-5,8-9,12-13H2,1-2H3,(H,32,36)(H,33,37)/t16?,17-,18+.

What are the key properties of 6-[(1S,5R)-3-[[2-[2,4-dichloro-5-(hydroxymethyl)phenoxy]-2-methylpropanoyl]amino]-8-azabicyclo[3.2.1]octan-8-yl]-N-(2,2-difluoroethyl)pyridine-3-carboxamide?

6-[(1S,5R)-3-[[2-[2,4-dichloro-5-(hydroxymethyl)phenoxy]-2-methylpropanoyl]amino]-8-azabicyclo[3.2.1]octan-8-yl]-N-(2,2-difluoroethyl)pyridine-3-carboxamide has a molecular weight of 571.45 g/mol, XLogP of 4.35, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[(1S,5R)-3-[[2-[2,4-dichloro-5-(hydroxymethyl)phenoxy]-2-methylpropanoyl]amino]-8-azabicyclo[3.2.1]octan-8-yl]-N-(2,2-difluoroethyl)pyridine-3-carboxamide is sourced from PubChem (CID 87333889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).