6-[3-[[2-[2,4-dichloro-5-(2-cyanopropan-2-yl)phenoxy]-2-methylpropanoyl]amino]-8-azabicyclo[3.2.1]octan-8-yl]-N-(2,2,2-trifluoroethyl)pyridine-3-carboxamide

C29H32Cl2F3N5O3 — CID 66910442

About 6-[3-[[2-[2,4-dichloro-5-(2-cyanopropan-2-yl)phenoxy]-2-methylpropanoyl]amino]-8-azabicyclo[3.2.1]octan-8-yl]-N-(2,2,2-trifluoroethyl)pyridine-3-carboxamide

6-[3-[[2-[2,4-dichloro-5-(2-cyanopropan-2-yl)phenoxy]-2-methylpropanoyl]amino]-8-azabicyclo[3.2.1]octan-8-yl]-N-(2,2,2-trifluoroethyl)pyridine-3-carboxamide (PubChem CID 66910442) has the molecular formula C29H32Cl2F3N5O3 and a molecular weight of 626.51 g/mol. Its IUPAC name is 6-[3-[[2-[2,4-dichloro-5-(2-cyanopropan-2-yl)phenoxy]-2-methylpropanoyl]amino]-8-azabicyclo[3.2.1]octan-8-yl]-N-(2,2,2-trifluoroethyl)pyridine-3-carboxamide.

Molecular Properties

• Compound Name: 6-[3-[[2-[2,4-dichloro-5-(2-cyanopropan-2-yl)phenoxy]-2-methylpropanoyl]amino]-8-azabicyclo[3.2.1]octan-8-yl]-N-(2,2,2-trifluoroethyl)pyridine-3-carboxamide
• PubChem CID: 66910442
• Molecular Formula: C29H32Cl2F3N5O3
• Molecular Weight: 626.51 g/mol
• Exact Mass: 625.18
• IUPAC Name: 6-[3-[[2-[2,4-dichloro-5-(2-cyanopropan-2-yl)phenoxy]-2-methylpropanoyl]amino]-8-azabicyclo[3.2.1]octan-8-yl]-N-(2,2,2-trifluoroethyl)pyridine-3-carboxamide
• SMILES: CC(C)(Oc1cc(C(C)(C)C#N)c(Cl)cc1Cl)C(=O)NC1CC2CCC(C1)N2c1ccc(C(=O)NCC(F)(F)F)cn1
• InChI: InChI=1S/C29H32Cl2F3N5O3/c1-27(2,14-35)20-11-23(22(31)12-21(20)30)42-28(3,4)26(41)38-17-9-18-6-7-19(10-17)39(18)24-8-5-16(13-36-24)25(40)37-15-29(32,33)34/h5,8,11-13,17-19H,6-7,9-10,15H2,1-4H3,(H,37,40)(H,38,41)
• InChIKey: CAUUKQOZLDLHPI-UHFFFAOYSA-N
• XLogP: 5.96
• TPSA: 107.35 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	626.51
LogP ≤ 5	5.96
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 6-[3-[[2-[2,4-dichloro-5-(2-cyanopropan-2-yl)phenoxy]-2-methylpropanoyl]amino]-8-azabicyclo[3.2.1]octan-8-yl]-N-(2,2,2-trifluoroethyl)pyridine-3-carboxamide (CID 66910442) is 6-[3-[[2-[2,4-dichloro-5-(2-cyanopropan-2-yl)phenoxy]-2-methylpropanoyl]amino]-8-azabicyclo[3.2.1]octan-8-yl]-N-(2,2,2-trifluoroethyl)pyridine-3-carboxamide.

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

The canonical SMILES for 6-[3-[[2-[2,4-dichloro-5-(2-cyanopropan-2-yl)phenoxy]-2-methylpropanoyl]amino]-8-azabicyclo[3.2.1]octan-8-yl]-N-(2,2,2-trifluoroethyl)pyridine-3-carboxamide is CC(C)(Oc1cc(C(C)(C)C#N)c(Cl)cc1Cl)C(=O)NC1CC2CCC(C1)N2c1ccc(C(=O)NCC(F)(F)F)cn1.

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

The InChIKey is CAUUKQOZLDLHPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32Cl2F3N5O3/c1-27(2,14-35)20-11-23(22(31)12-21(20)30)42-28(3,4)26(41)38-17-9-18-6-7-19(10-17)39(18)24-8-5-16(13-36-24)25(40)37-15-29(32,33)34/h5,8,11-13,17-19H,6-7,9-10,15H2,1-4H3,(H,37,40)(H,38,41).

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

6-[3-[[2-[2,4-dichloro-5-(2-cyanopropan-2-yl)phenoxy]-2-methylpropanoyl]amino]-8-azabicyclo[3.2.1]octan-8-yl]-N-(2,2,2-trifluoroethyl)pyridine-3-carboxamide has a molecular weight of 626.51 g/mol, XLogP of 5.96, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[3-[[2-[2,4-dichloro-5-(2-cyanopropan-2-yl)phenoxy]-2-methylpropanoyl]amino]-8-azabicyclo[3.2.1]octan-8-yl]-N-(2,2,2-trifluoroethyl)pyridine-3-carboxamide is sourced from PubChem (CID 66910442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).