N-[5-[[2-[(2S)-2-ethylmorpholin-4-yl]acetyl]amino]-2-fluoro-3-pyridinyl]-2-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine-5-carboxamide

C25H27FN8O3 — CID 170635150

About N-[5-[[2-[(2S)-2-ethylmorpholin-4-yl]acetyl]amino]-2-fluoro-3-pyridinyl]-2-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine-5-carboxamide

N-[5-[[2-[(2S)-2-ethylmorpholin-4-yl]acetyl]amino]-2-fluoro-3-pyridinyl]-2-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine-5-carboxamide (PubChem CID 170635150) has the molecular formula C25H27FN8O3 and a molecular weight of 506.54 g/mol. Its IUPAC name is N-[5-[[2-[(2S)-2-ethylmorpholin-4-yl]acetyl]amino]-2-fluoro-3-pyridinyl]-2-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine-5-carboxamide.

Molecular Properties

• Compound Name: N-[5-[[2-[(2S)-2-ethylmorpholin-4-yl]acetyl]amino]-2-fluoro-3-pyridinyl]-2-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine-5-carboxamide
• PubChem CID: 170635150
• Molecular Formula: C25H27FN8O3
• Molecular Weight: 506.54 g/mol
• Exact Mass: 506.22
• IUPAC Name: N-[5-[[2-[(2S)-2-ethylmorpholin-4-yl]acetyl]amino]-2-fluoro-3-pyridinyl]-2-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine-5-carboxamide
• SMILES: CC[C@H]1CN(CC(=O)Nc2cnc(F)c(NC(=O)c3cnc4[nH]c(-c5cnn(C)c5)cc4c3)c2)CCO1
• InChI: InChI=1S/C25H27FN8O3/c1-3-19-13-34(4-5-37-19)14-22(35)30-18-8-21(23(26)27-11-18)32-25(36)16-6-15-7-20(31-24(15)28-9-16)17-10-29-33(2)12-17/h6-12,19H,3-5,13-14H2,1-2H3,(H,28,31)(H,30,35)(H,32,36)/t19-/m0/s1
• InChIKey: SXRLROQDTUNWHE-IBGZPJMESA-N
• XLogP: 2.80
• TPSA: 130.06 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	506.54
LogP ≤ 5	2.80
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[5-[[2-[(2S)-2-ethylmorpholin-4-yl]acetyl]amino]-2-fluoro-3-pyridinyl]-2-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine-5-carboxamide?

The IUPAC name of N-[5-[[2-[(2S)-2-ethylmorpholin-4-yl]acetyl]amino]-2-fluoro-3-pyridinyl]-2-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine-5-carboxamide (CID 170635150) is N-[5-[[2-[(2S)-2-ethylmorpholin-4-yl]acetyl]amino]-2-fluoro-3-pyridinyl]-2-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine-5-carboxamide.

What is the SMILES notation for N-[5-[[2-[(2S)-2-ethylmorpholin-4-yl]acetyl]amino]-2-fluoro-3-pyridinyl]-2-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine-5-carboxamide?

The canonical SMILES for N-[5-[[2-[(2S)-2-ethylmorpholin-4-yl]acetyl]amino]-2-fluoro-3-pyridinyl]-2-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine-5-carboxamide is CC[C@H]1CN(CC(=O)Nc2cnc(F)c(NC(=O)c3cnc4[nH]c(-c5cnn(C)c5)cc4c3)c2)CCO1.

What is the InChIKey of N-[5-[[2-[(2S)-2-ethylmorpholin-4-yl]acetyl]amino]-2-fluoro-3-pyridinyl]-2-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine-5-carboxamide?

The InChIKey is SXRLROQDTUNWHE-IBGZPJMESA-N. The full InChI is InChI=1S/C25H27FN8O3/c1-3-19-13-34(4-5-37-19)14-22(35)30-18-8-21(23(26)27-11-18)32-25(36)16-6-15-7-20(31-24(15)28-9-16)17-10-29-33(2)12-17/h6-12,19H,3-5,13-14H2,1-2H3,(H,28,31)(H,30,35)(H,32,36)/t19-/m0/s1.

What are the key properties of N-[5-[[2-[(2S)-2-ethylmorpholin-4-yl]acetyl]amino]-2-fluoro-3-pyridinyl]-2-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine-5-carboxamide?

N-[5-[[2-[(2S)-2-ethylmorpholin-4-yl]acetyl]amino]-2-fluoro-3-pyridinyl]-2-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine-5-carboxamide has a molecular weight of 506.54 g/mol, XLogP of 2.80, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[[2-[(2S)-2-ethylmorpholin-4-yl]acetyl]amino]-2-fluoro-3-pyridinyl]-2-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine-5-carboxamide is sourced from PubChem (CID 170635150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).