2-chloro-N-[1-[5-[3-cyano-6-(2-hydroxy-2-methylpropoxy)pyrazolo[1,5-a]pyridin-4-yl]-2-pyridinyl]-4-methylpiperidin-4-yl]-3,5-difluorobenzamide

C30H29ClF2N6O3 — CID 134434878

About 2-chloro-N-[1-[5-[3-cyano-6-(2-hydroxy-2-methylpropoxy)pyrazolo[1,5-a]pyridin-4-yl]-2-pyridinyl]-4-methylpiperidin-4-yl]-3,5-difluorobenzamide

2-chloro-N-[1-[5-[3-cyano-6-(2-hydroxy-2-methylpropoxy)pyrazolo[1,5-a]pyridin-4-yl]-2-pyridinyl]-4-methylpiperidin-4-yl]-3,5-difluorobenzamide (PubChem CID 134434878) has the molecular formula C30H29ClF2N6O3 and a molecular weight of 595.05 g/mol. Its IUPAC name is 2-chloro-N-[1-[5-[3-cyano-6-(2-hydroxy-2-methylpropoxy)pyrazolo[1,5-a]pyridin-4-yl]-2-pyridinyl]-4-methylpiperidin-4-yl]-3,5-difluorobenzamide.

Molecular Properties

• Compound Name: 2-chloro-N-[1-[5-[3-cyano-6-(2-hydroxy-2-methylpropoxy)pyrazolo[1,5-a]pyridin-4-yl]-2-pyridinyl]-4-methylpiperidin-4-yl]-3,5-difluorobenzamide
• PubChem CID: 134434878
• Molecular Formula: C30H29ClF2N6O3
• Molecular Weight: 595.05 g/mol
• Exact Mass: 594.20
• IUPAC Name: 2-chloro-N-[1-[5-[3-cyano-6-(2-hydroxy-2-methylpropoxy)pyrazolo[1,5-a]pyridin-4-yl]-2-pyridinyl]-4-methylpiperidin-4-yl]-3,5-difluorobenzamide
• SMILES: CC(C)(O)COc1cc(-c2ccc(N3CCC(C)(NC(=O)c4cc(F)cc(F)c4Cl)CC3)nc2)c2c(C#N)cnn2c1
• InChI: InChI=1S/C30H29ClF2N6O3/c1-29(2,41)17-42-21-12-22(27-19(13-34)15-36-39(27)16-21)18-4-5-25(35-14-18)38-8-6-30(3,7-9-38)37-28(40)23-10-20(32)11-24(33)26(23)31/h4-5,10-12,14-16,41H,6-9,17H2,1-3H3,(H,37,40)
• InChIKey: LTXGERNZOLLHOP-UHFFFAOYSA-N
• XLogP: 5.14
• TPSA: 115.78 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	595.05
LogP ≤ 5	5.14
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[1-[5-[3-cyano-6-(2-hydroxy-2-methylpropoxy)pyrazolo[1,5-a]pyridin-4-yl]-2-pyridinyl]-4-methylpiperidin-4-yl]-3,5-difluorobenzamide?

The IUPAC name of 2-chloro-N-[1-[5-[3-cyano-6-(2-hydroxy-2-methylpropoxy)pyrazolo[1,5-a]pyridin-4-yl]-2-pyridinyl]-4-methylpiperidin-4-yl]-3,5-difluorobenzamide (CID 134434878) is 2-chloro-N-[1-[5-[3-cyano-6-(2-hydroxy-2-methylpropoxy)pyrazolo[1,5-a]pyridin-4-yl]-2-pyridinyl]-4-methylpiperidin-4-yl]-3,5-difluorobenzamide.

What is the SMILES notation for 2-chloro-N-[1-[5-[3-cyano-6-(2-hydroxy-2-methylpropoxy)pyrazolo[1,5-a]pyridin-4-yl]-2-pyridinyl]-4-methylpiperidin-4-yl]-3,5-difluorobenzamide?

The canonical SMILES for 2-chloro-N-[1-[5-[3-cyano-6-(2-hydroxy-2-methylpropoxy)pyrazolo[1,5-a]pyridin-4-yl]-2-pyridinyl]-4-methylpiperidin-4-yl]-3,5-difluorobenzamide is CC(C)(O)COc1cc(-c2ccc(N3CCC(C)(NC(=O)c4cc(F)cc(F)c4Cl)CC3)nc2)c2c(C#N)cnn2c1.

What is the InChIKey of 2-chloro-N-[1-[5-[3-cyano-6-(2-hydroxy-2-methylpropoxy)pyrazolo[1,5-a]pyridin-4-yl]-2-pyridinyl]-4-methylpiperidin-4-yl]-3,5-difluorobenzamide?

The InChIKey is LTXGERNZOLLHOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29ClF2N6O3/c1-29(2,41)17-42-21-12-22(27-19(13-34)15-36-39(27)16-21)18-4-5-25(35-14-18)38-8-6-30(3,7-9-38)37-28(40)23-10-20(32)11-24(33)26(23)31/h4-5,10-12,14-16,41H,6-9,17H2,1-3H3,(H,37,40).

What are the key properties of 2-chloro-N-[1-[5-[3-cyano-6-(2-hydroxy-2-methylpropoxy)pyrazolo[1,5-a]pyridin-4-yl]-2-pyridinyl]-4-methylpiperidin-4-yl]-3,5-difluorobenzamide?

2-chloro-N-[1-[5-[3-cyano-6-(2-hydroxy-2-methylpropoxy)pyrazolo[1,5-a]pyridin-4-yl]-2-pyridinyl]-4-methylpiperidin-4-yl]-3,5-difluorobenzamide has a molecular weight of 595.05 g/mol, XLogP of 5.14, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-N-[1-[5-[3-cyano-6-(2-hydroxy-2-methylpropoxy)pyrazolo[1,5-a]pyridin-4-yl]-2-pyridinyl]-4-methylpiperidin-4-yl]-3,5-difluorobenzamide is sourced from PubChem (CID 134434878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).