N-[2-(3-azabicyclo[3.1.0]hexan-3-yl)-4-[3-(1,3-dihydroxypropan-2-ylcarbamoylamino)-1-propan-2-ylpyrazol-5-yl]phenyl]-2-chloro-6-fluoro-N-(trideuteriomethyl)benzamide

C29H34ClFN6O4 — CID 122184130

About N-[2-(3-azabicyclo[3.1.0]hexan-3-yl)-4-[3-(1,3-dihydroxypropan-2-ylcarbamoylamino)-1-propan-2-ylpyrazol-5-yl]phenyl]-2-chloro-6-fluoro-N-(trideuteriomethyl)benzamide

N-[2-(3-azabicyclo[3.1.0]hexan-3-yl)-4-[3-(1,3-dihydroxypropan-2-ylcarbamoylamino)-1-propan-2-ylpyrazol-5-yl]phenyl]-2-chloro-6-fluoro-N-(trideuteriomethyl)benzamide (PubChem CID 122184130) has the molecular formula C29H34ClFN6O4 and a molecular weight of 588.10 g/mol. Its IUPAC name is N-[2-(3-azabicyclo[3.1.0]hexan-3-yl)-4-[3-(1,3-dihydroxypropan-2-ylcarbamoylamino)-1-propan-2-ylpyrazol-5-yl]phenyl]-2-chloro-6-fluoro-N-(trideuteriomethyl)benzamide.

Molecular Properties

• Compound Name: N-[2-(3-azabicyclo[3.1.0]hexan-3-yl)-4-[3-(1,3-dihydroxypropan-2-ylcarbamoylamino)-1-propan-2-ylpyrazol-5-yl]phenyl]-2-chloro-6-fluoro-N-(trideuteriomethyl)benzamide
• PubChem CID: 122184130
• Molecular Formula: C29H34ClFN6O4
• Molecular Weight: 588.10 g/mol
• Exact Mass: 587.25
• IUPAC Name: N-[2-(3-azabicyclo[3.1.0]hexan-3-yl)-4-[3-(1,3-dihydroxypropan-2-ylcarbamoylamino)-1-propan-2-ylpyrazol-5-yl]phenyl]-2-chloro-6-fluoro-N-(trideuteriomethyl)benzamide
• SMILES: [2H]C([2H])([2H])N(C(=O)c1c(F)cccc1Cl)c1ccc(-c2cc(NC(=O)NC(CO)CO)nn2C(C)C)cc1N1CC2CC2C1
• InChI: InChI=1S/C29H34ClFN6O4/c1-16(2)37-24(11-26(34-37)33-29(41)32-20(14-38)15-39)17-7-8-23(25(10-17)36-12-18-9-19(18)13-36)35(3)28(40)27-21(30)5-4-6-22(27)31/h4-8,10-11,16,18-20,38-39H,9,12-15H2,1-3H3,(H2,32,33,34,41)/i3D3
• InChIKey: CHTIFDHNJHNTOZ-HPRDVNIFSA-N
• XLogP: 4.13
• TPSA: 122.96 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	588.10
LogP ≤ 5	4.13
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[2-(3-azabicyclo[3.1.0]hexan-3-yl)-4-[3-(1,3-dihydroxypropan-2-ylcarbamoylamino)-1-propan-2-ylpyrazol-5-yl]phenyl]-2-chloro-6-fluoro-N-(trideuteriomethyl)benzamide?

The IUPAC name of N-[2-(3-azabicyclo[3.1.0]hexan-3-yl)-4-[3-(1,3-dihydroxypropan-2-ylcarbamoylamino)-1-propan-2-ylpyrazol-5-yl]phenyl]-2-chloro-6-fluoro-N-(trideuteriomethyl)benzamide (CID 122184130) is N-[2-(3-azabicyclo[3.1.0]hexan-3-yl)-4-[3-(1,3-dihydroxypropan-2-ylcarbamoylamino)-1-propan-2-ylpyrazol-5-yl]phenyl]-2-chloro-6-fluoro-N-(trideuteriomethyl)benzamide.

What is the SMILES notation for N-[2-(3-azabicyclo[3.1.0]hexan-3-yl)-4-[3-(1,3-dihydroxypropan-2-ylcarbamoylamino)-1-propan-2-ylpyrazol-5-yl]phenyl]-2-chloro-6-fluoro-N-(trideuteriomethyl)benzamide?

The canonical SMILES for N-[2-(3-azabicyclo[3.1.0]hexan-3-yl)-4-[3-(1,3-dihydroxypropan-2-ylcarbamoylamino)-1-propan-2-ylpyrazol-5-yl]phenyl]-2-chloro-6-fluoro-N-(trideuteriomethyl)benzamide is [2H]C([2H])([2H])N(C(=O)c1c(F)cccc1Cl)c1ccc(-c2cc(NC(=O)NC(CO)CO)nn2C(C)C)cc1N1CC2CC2C1.

What is the InChIKey of N-[2-(3-azabicyclo[3.1.0]hexan-3-yl)-4-[3-(1,3-dihydroxypropan-2-ylcarbamoylamino)-1-propan-2-ylpyrazol-5-yl]phenyl]-2-chloro-6-fluoro-N-(trideuteriomethyl)benzamide?

The InChIKey is CHTIFDHNJHNTOZ-HPRDVNIFSA-N. The full InChI is InChI=1S/C29H34ClFN6O4/c1-16(2)37-24(11-26(34-37)33-29(41)32-20(14-38)15-39)17-7-8-23(25(10-17)36-12-18-9-19(18)13-36)35(3)28(40)27-21(30)5-4-6-22(27)31/h4-8,10-11,16,18-20,38-39H,9,12-15H2,1-3H3,(H2,32,33,34,41)/i3D3.

What are the key properties of N-[2-(3-azabicyclo[3.1.0]hexan-3-yl)-4-[3-(1,3-dihydroxypropan-2-ylcarbamoylamino)-1-propan-2-ylpyrazol-5-yl]phenyl]-2-chloro-6-fluoro-N-(trideuteriomethyl)benzamide?

N-[2-(3-azabicyclo[3.1.0]hexan-3-yl)-4-[3-(1,3-dihydroxypropan-2-ylcarbamoylamino)-1-propan-2-ylpyrazol-5-yl]phenyl]-2-chloro-6-fluoro-N-(trideuteriomethyl)benzamide has a molecular weight of 588.10 g/mol, XLogP of 4.13, 10 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(3-azabicyclo[3.1.0]hexan-3-yl)-4-[3-(1,3-dihydroxypropan-2-ylcarbamoylamino)-1-propan-2-ylpyrazol-5-yl]phenyl]-2-chloro-6-fluoro-N-(trideuteriomethyl)benzamide is sourced from PubChem (CID 122184130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).