2-fluoro-N-[(1S,2S)-2-hydroxycyclohexyl]-3,4-dimethyl-5-[(6-pyrazol-1-yl-3-pyridinyl)methyl]benzamide

C24H27FN4O2 — CID 137404589

About 2-fluoro-N-[(1S,2S)-2-hydroxycyclohexyl]-3,4-dimethyl-5-[(6-pyrazol-1-yl-3-pyridinyl)methyl]benzamide

2-fluoro-N-[(1S,2S)-2-hydroxycyclohexyl]-3,4-dimethyl-5-[(6-pyrazol-1-yl-3-pyridinyl)methyl]benzamide (PubChem CID 137404589) has the molecular formula C24H27FN4O2 and a molecular weight of 422.50 g/mol. Its IUPAC name is 2-fluoro-N-[(1S,2S)-2-hydroxycyclohexyl]-3,4-dimethyl-5-[(6-pyrazol-1-yl-3-pyridinyl)methyl]benzamide.

Molecular Properties

• Compound Name: 2-fluoro-N-[(1S,2S)-2-hydroxycyclohexyl]-3,4-dimethyl-5-[(6-pyrazol-1-yl-3-pyridinyl)methyl]benzamide
• PubChem CID: 137404589
• Molecular Formula: C24H27FN4O2
• Molecular Weight: 422.50 g/mol
• Exact Mass: 422.21
• IUPAC Name: 2-fluoro-N-[(1S,2S)-2-hydroxycyclohexyl]-3,4-dimethyl-5-[(6-pyrazol-1-yl-3-pyridinyl)methyl]benzamide
• SMILES: Cc1c(Cc2ccc(-n3cccn3)nc2)cc(C(=O)N[C@H]2CCCC[C@@H]2O)c(F)c1C
• InChI: InChI=1S/C24H27FN4O2/c1-15-16(2)23(25)19(24(31)28-20-6-3-4-7-21(20)30)13-18(15)12-17-8-9-22(26-14-17)29-11-5-10-27-29/h5,8-11,13-14,20-21,30H,3-4,6-7,12H2,1-2H3,(H,28,31)/t20-,21-/m0/s1
• InChIKey: RURJNDKASCPJGW-SFTDATJTSA-N
• XLogP: 3.65
• TPSA: 80.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	422.50
LogP ≤ 5	3.65
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-N-[(1S,2S)-2-hydroxycyclohexyl]-3,4-dimethyl-5-[(6-pyrazol-1-yl-3-pyridinyl)methyl]benzamide?

The IUPAC name of 2-fluoro-N-[(1S,2S)-2-hydroxycyclohexyl]-3,4-dimethyl-5-[(6-pyrazol-1-yl-3-pyridinyl)methyl]benzamide (CID 137404589) is 2-fluoro-N-[(1S,2S)-2-hydroxycyclohexyl]-3,4-dimethyl-5-[(6-pyrazol-1-yl-3-pyridinyl)methyl]benzamide.

What is the SMILES notation for 2-fluoro-N-[(1S,2S)-2-hydroxycyclohexyl]-3,4-dimethyl-5-[(6-pyrazol-1-yl-3-pyridinyl)methyl]benzamide?

The canonical SMILES for 2-fluoro-N-[(1S,2S)-2-hydroxycyclohexyl]-3,4-dimethyl-5-[(6-pyrazol-1-yl-3-pyridinyl)methyl]benzamide is Cc1c(Cc2ccc(-n3cccn3)nc2)cc(C(=O)N[C@H]2CCCC[C@@H]2O)c(F)c1C.

What is the InChIKey of 2-fluoro-N-[(1S,2S)-2-hydroxycyclohexyl]-3,4-dimethyl-5-[(6-pyrazol-1-yl-3-pyridinyl)methyl]benzamide?

The InChIKey is RURJNDKASCPJGW-SFTDATJTSA-N. The full InChI is InChI=1S/C24H27FN4O2/c1-15-16(2)23(25)19(24(31)28-20-6-3-4-7-21(20)30)13-18(15)12-17-8-9-22(26-14-17)29-11-5-10-27-29/h5,8-11,13-14,20-21,30H,3-4,6-7,12H2,1-2H3,(H,28,31)/t20-,21-/m0/s1.

What are the key properties of 2-fluoro-N-[(1S,2S)-2-hydroxycyclohexyl]-3,4-dimethyl-5-[(6-pyrazol-1-yl-3-pyridinyl)methyl]benzamide?

2-fluoro-N-[(1S,2S)-2-hydroxycyclohexyl]-3,4-dimethyl-5-[(6-pyrazol-1-yl-3-pyridinyl)methyl]benzamide has a molecular weight of 422.50 g/mol, XLogP of 3.65, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-fluoro-N-[(1S,2S)-2-hydroxycyclohexyl]-3,4-dimethyl-5-[(6-pyrazol-1-yl-3-pyridinyl)methyl]benzamide is sourced from PubChem (CID 137404589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).