5-[4-[5-[[1-(cyanomethyl)-3-fluoropiperidin-4-yl]amino]-3-pyridinyl]pyrazol-1-yl]-N-cyclopropyl-2-fluoro-4-methylbenzamide

C26H27F2N7O — CID 176570511

About 5-[4-[5-[[1-(cyanomethyl)-3-fluoropiperidin-4-yl]amino]-3-pyridinyl]pyrazol-1-yl]-N-cyclopropyl-2-fluoro-4-methylbenzamide

5-[4-[5-[[1-(cyanomethyl)-3-fluoropiperidin-4-yl]amino]-3-pyridinyl]pyrazol-1-yl]-N-cyclopropyl-2-fluoro-4-methylbenzamide (PubChem CID 176570511) has the molecular formula C26H27F2N7O and a molecular weight of 491.55 g/mol. Its IUPAC name is 5-[4-[5-[[1-(cyanomethyl)-3-fluoropiperidin-4-yl]amino]-3-pyridinyl]pyrazol-1-yl]-N-cyclopropyl-2-fluoro-4-methylbenzamide.

Molecular Properties

• Compound Name: 5-[4-[5-[[1-(cyanomethyl)-3-fluoropiperidin-4-yl]amino]-3-pyridinyl]pyrazol-1-yl]-N-cyclopropyl-2-fluoro-4-methylbenzamide
• PubChem CID: 176570511
• Molecular Formula: C26H27F2N7O
• Molecular Weight: 491.55 g/mol
• Exact Mass: 491.22
• IUPAC Name: 5-[4-[5-[[1-(cyanomethyl)-3-fluoropiperidin-4-yl]amino]-3-pyridinyl]pyrazol-1-yl]-N-cyclopropyl-2-fluoro-4-methylbenzamide
• SMILES: Cc1cc(F)c(C(=O)NC2CC2)cc1-n1cc(-c2cncc(NC3CCN(CC#N)CC3F)c2)cn1
• InChI: InChI=1S/C26H27F2N7O/c1-16-8-22(27)21(26(36)33-19-2-3-19)10-25(16)35-14-18(12-31-35)17-9-20(13-30-11-17)32-24-4-6-34(7-5-29)15-23(24)28/h8-14,19,23-24,32H,2-4,6-7,15H2,1H3,(H,33,36)
• InChIKey: GZUZFDBOFLMONK-UHFFFAOYSA-N
• XLogP: 3.62
• TPSA: 98.87 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	491.55
LogP ≤ 5	3.62
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[4-[5-[[1-(cyanomethyl)-3-fluoropiperidin-4-yl]amino]-3-pyridinyl]pyrazol-1-yl]-N-cyclopropyl-2-fluoro-4-methylbenzamide?

The IUPAC name of 5-[4-[5-[[1-(cyanomethyl)-3-fluoropiperidin-4-yl]amino]-3-pyridinyl]pyrazol-1-yl]-N-cyclopropyl-2-fluoro-4-methylbenzamide (CID 176570511) is 5-[4-[5-[[1-(cyanomethyl)-3-fluoropiperidin-4-yl]amino]-3-pyridinyl]pyrazol-1-yl]-N-cyclopropyl-2-fluoro-4-methylbenzamide.

What is the SMILES notation for 5-[4-[5-[[1-(cyanomethyl)-3-fluoropiperidin-4-yl]amino]-3-pyridinyl]pyrazol-1-yl]-N-cyclopropyl-2-fluoro-4-methylbenzamide?

The canonical SMILES for 5-[4-[5-[[1-(cyanomethyl)-3-fluoropiperidin-4-yl]amino]-3-pyridinyl]pyrazol-1-yl]-N-cyclopropyl-2-fluoro-4-methylbenzamide is Cc1cc(F)c(C(=O)NC2CC2)cc1-n1cc(-c2cncc(NC3CCN(CC#N)CC3F)c2)cn1.

What is the InChIKey of 5-[4-[5-[[1-(cyanomethyl)-3-fluoropiperidin-4-yl]amino]-3-pyridinyl]pyrazol-1-yl]-N-cyclopropyl-2-fluoro-4-methylbenzamide?

The InChIKey is GZUZFDBOFLMONK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27F2N7O/c1-16-8-22(27)21(26(36)33-19-2-3-19)10-25(16)35-14-18(12-31-35)17-9-20(13-30-11-17)32-24-4-6-34(7-5-29)15-23(24)28/h8-14,19,23-24,32H,2-4,6-7,15H2,1H3,(H,33,36).

What are the key properties of 5-[4-[5-[[1-(cyanomethyl)-3-fluoropiperidin-4-yl]amino]-3-pyridinyl]pyrazol-1-yl]-N-cyclopropyl-2-fluoro-4-methylbenzamide?

5-[4-[5-[[1-(cyanomethyl)-3-fluoropiperidin-4-yl]amino]-3-pyridinyl]pyrazol-1-yl]-N-cyclopropyl-2-fluoro-4-methylbenzamide has a molecular weight of 491.55 g/mol, XLogP of 3.62, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[4-[5-[[1-(cyanomethyl)-3-fluoropiperidin-4-yl]amino]-3-pyridinyl]pyrazol-1-yl]-N-cyclopropyl-2-fluoro-4-methylbenzamide is sourced from PubChem (CID 176570511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).