N-[(2S)-1,1-dicyclopropyl-3-[[6-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]amino]-3-oxopropan-2-yl]-2-ethylpyrazole-3-carboxamide

C26H35BFN5O4 — CID 163478630

About N-[(2S)-1,1-dicyclopropyl-3-[[6-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]amino]-3-oxopropan-2-yl]-2-ethylpyrazole-3-carboxamide

N-[(2S)-1,1-dicyclopropyl-3-[[6-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]amino]-3-oxopropan-2-yl]-2-ethylpyrazole-3-carboxamide (PubChem CID 163478630) has the molecular formula C26H35BFN5O4 and a molecular weight of 511.41 g/mol. Its IUPAC name is N-[(2S)-1,1-dicyclopropyl-3-[[6-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]amino]-3-oxopropan-2-yl]-2-ethylpyrazole-3-carboxamide.

Molecular Properties

• Compound Name: N-[(2S)-1,1-dicyclopropyl-3-[[6-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]amino]-3-oxopropan-2-yl]-2-ethylpyrazole-3-carboxamide
• PubChem CID: 163478630
• Molecular Formula: C26H35BFN5O4
• Molecular Weight: 511.41 g/mol
• Exact Mass: 511.28
• IUPAC Name: N-[(2S)-1,1-dicyclopropyl-3-[[6-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]amino]-3-oxopropan-2-yl]-2-ethylpyrazole-3-carboxamide
• SMILES: CCn1nccc1C(=O)N[C@H](C(=O)Nc1ccc(B2OC(C)(C)C(C)(C)O2)c(F)n1)C(C1CC1)C1CC1
• InChI: InChI=1S/C26H35BFN5O4/c1-6-33-18(13-14-29-33)23(34)32-21(20(15-7-8-15)16-9-10-16)24(35)31-19-12-11-17(22(28)30-19)27-36-25(2,3)26(4,5)37-27/h11-16,20-21H,6-10H2,1-5H3,(H,32,34)(H,30,31,35)/t21-/m0/s1
• InChIKey: CCQGRVFJYLPZBD-NRFANRHFSA-N
• XLogP: 2.91
• TPSA: 107.37 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	511.41
LogP ≤ 5	2.91
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1,1-dicyclopropyl-3-[[6-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]amino]-3-oxopropan-2-yl]-2-ethylpyrazole-3-carboxamide?

The IUPAC name of N-[(2S)-1,1-dicyclopropyl-3-[[6-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]amino]-3-oxopropan-2-yl]-2-ethylpyrazole-3-carboxamide (CID 163478630) is N-[(2S)-1,1-dicyclopropyl-3-[[6-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]amino]-3-oxopropan-2-yl]-2-ethylpyrazole-3-carboxamide.

What is the SMILES notation for N-[(2S)-1,1-dicyclopropyl-3-[[6-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]amino]-3-oxopropan-2-yl]-2-ethylpyrazole-3-carboxamide?

The canonical SMILES for N-[(2S)-1,1-dicyclopropyl-3-[[6-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]amino]-3-oxopropan-2-yl]-2-ethylpyrazole-3-carboxamide is CCn1nccc1C(=O)N[C@H](C(=O)Nc1ccc(B2OC(C)(C)C(C)(C)O2)c(F)n1)C(C1CC1)C1CC1.

What is the InChIKey of N-[(2S)-1,1-dicyclopropyl-3-[[6-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]amino]-3-oxopropan-2-yl]-2-ethylpyrazole-3-carboxamide?

The InChIKey is CCQGRVFJYLPZBD-NRFANRHFSA-N. The full InChI is InChI=1S/C26H35BFN5O4/c1-6-33-18(13-14-29-33)23(34)32-21(20(15-7-8-15)16-9-10-16)24(35)31-19-12-11-17(22(28)30-19)27-36-25(2,3)26(4,5)37-27/h11-16,20-21H,6-10H2,1-5H3,(H,32,34)(H,30,31,35)/t21-/m0/s1.

What are the key properties of N-[(2S)-1,1-dicyclopropyl-3-[[6-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]amino]-3-oxopropan-2-yl]-2-ethylpyrazole-3-carboxamide?

N-[(2S)-1,1-dicyclopropyl-3-[[6-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]amino]-3-oxopropan-2-yl]-2-ethylpyrazole-3-carboxamide has a molecular weight of 511.41 g/mol, XLogP of 2.91, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-1,1-dicyclopropyl-3-[[6-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]amino]-3-oxopropan-2-yl]-2-ethylpyrazole-3-carboxamide is sourced from PubChem (CID 163478630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).