Tert-butyl 2-[2-fluoro-6-[4-(hydroxymethyl)piperidin-1-yl]-3-pyridinyl]pyrrolo[2,3-b]pyridine-1-carboxylate;[1-[6-fluoro-5-(1H-pyrrolo[2,3-b]pyridin-2-yl)-2-pyridinyl]piperidin-4-yl]methanol

C₄₁H₄₆F₂N₈O₄ — CID 146171920

About Tert-butyl 2-[2-fluoro-6-[4-(hydroxymethyl)piperidin-1-yl]-3-pyridinyl]pyrrolo[2,3-b]pyridine-1-carboxylate;[1-[6-fluoro-5-(1H-pyrrolo[2,3-b]pyridin-2-yl)-2-pyridinyl]piperidin-4-yl]methanol

Tert-butyl 2-[2-fluoro-6-[4-(hydroxymethyl)piperidin-1-yl]-3-pyridinyl]pyrrolo[2,3-b]pyridine-1-carboxylate;[1-[6-fluoro-5-(1H-pyrrolo[2,3-b]pyridin-2-yl)-2-pyridinyl]piperidin-4-yl]methanol (PubChem CID 146171920) has the molecular formula C₄₁H₄₆F₂N₈O₄ and a molecular weight of 752.87 g/mol. Its IUPAC name is tert-butyl 2-[2-fluoro-6-[4-(hydroxymethyl)piperidin-1-yl]-3-pyridinyl]pyrrolo[2,3-b]pyridine-1-carboxylate;[1-[6-fluoro-5-(1H-pyrrolo[2,3-b]pyridin-2-yl)-2-pyridinyl]piperidin-4-yl]methanol.

Molecular Properties

• Compound Name: Tert-butyl 2-[2-fluoro-6-[4-(hydroxymethyl)piperidin-1-yl]-3-pyridinyl]pyrrolo[2,3-b]pyridine-1-carboxylate;[1-[6-fluoro-5-(1H-pyrrolo[2,3-b]pyridin-2-yl)-2-pyridinyl]piperidin-4-yl]methanol
• PubChem CID: 146171920
• Molecular Formula: C₄₁H₄₆F₂N₈O₄
• Molecular Weight: 752.87 g/mol
• Exact Mass: 752.36
• IUPAC Name: tert-butyl 2-[2-fluoro-6-[4-(hydroxymethyl)piperidin-1-yl]-3-pyridinyl]pyrrolo[2,3-b]pyridine-1-carboxylate;[1-[6-fluoro-5-(1H-pyrrolo[2,3-b]pyridin-2-yl)-2-pyridinyl]piperidin-4-yl]methanol
• SMILES: CC(C)(C)OC(=O)n1c(-c2ccc(N3CCC(CO)CC3)nc2F)cc2cccnc21.OCC1CCN(c2ccc(-c3cc4cccnc4[nH]3)c(F)n2)CC1
• InChI: InChI=1S/C23H27FN4O3.C18H19FN4O/c1-23(2,3)31-22(30)28-18(13-16-5-4-10-25-21(16)28)17-6-7-19(26-20(17)24)27-11-8-15(14-29)9-12-27;19-17-14(15-10-13-2-1-7-20-18(13)21-15)3-4-16(22-17)23-8-5-12(11-24)6-9-23/h4-7,10,13,15,29H,8-9,11-12,14H2,1-3H3;1-4,7,10,12,24H,5-6,8-9,11H2,(H,20,21)
• InChIKey: QRYKQDZFSHCUJQ-UHFFFAOYSA-N
• XLogP: 7.20
• TPSA: 145.52 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	752.87
LogP ≤ 5	7.20
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of Tert-butyl 2-[2-fluoro-6-[4-(hydroxymethyl)piperidin-1-yl]-3-pyridinyl]pyrrolo[2,3-b]pyridine-1-carboxylate;[1-[6-fluoro-5-(1H-pyrrolo[2,3-b]pyridin-2-yl)-2-pyridinyl]piperidin-4-yl]methanol?

The IUPAC name of Tert-butyl 2-[2-fluoro-6-[4-(hydroxymethyl)piperidin-1-yl]-3-pyridinyl]pyrrolo[2,3-b]pyridine-1-carboxylate;[1-[6-fluoro-5-(1H-pyrrolo[2,3-b]pyridin-2-yl)-2-pyridinyl]piperidin-4-yl]methanol (CID 146171920) is tert-butyl 2-[2-fluoro-6-[4-(hydroxymethyl)piperidin-1-yl]-3-pyridinyl]pyrrolo[2,3-b]pyridine-1-carboxylate;[1-[6-fluoro-5-(1H-pyrrolo[2,3-b]pyridin-2-yl)-2-pyridinyl]piperidin-4-yl]methanol.

What is the SMILES notation for Tert-butyl 2-[2-fluoro-6-[4-(hydroxymethyl)piperidin-1-yl]-3-pyridinyl]pyrrolo[2,3-b]pyridine-1-carboxylate;[1-[6-fluoro-5-(1H-pyrrolo[2,3-b]pyridin-2-yl)-2-pyridinyl]piperidin-4-yl]methanol?

The canonical SMILES for Tert-butyl 2-[2-fluoro-6-[4-(hydroxymethyl)piperidin-1-yl]-3-pyridinyl]pyrrolo[2,3-b]pyridine-1-carboxylate;[1-[6-fluoro-5-(1H-pyrrolo[2,3-b]pyridin-2-yl)-2-pyridinyl]piperidin-4-yl]methanol is CC(C)(C)OC(=O)n1c(-c2ccc(N3CCC(CO)CC3)nc2F)cc2cccnc21.OCC1CCN(c2ccc(-c3cc4cccnc4[nH]3)c(F)n2)CC1.

What is the InChIKey of Tert-butyl 2-[2-fluoro-6-[4-(hydroxymethyl)piperidin-1-yl]-3-pyridinyl]pyrrolo[2,3-b]pyridine-1-carboxylate;[1-[6-fluoro-5-(1H-pyrrolo[2,3-b]pyridin-2-yl)-2-pyridinyl]piperidin-4-yl]methanol?

The InChIKey is QRYKQDZFSHCUJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27FN4O3.C18H19FN4O/c1-23(2,3)31-22(30)28-18(13-16-5-4-10-25-21(16)28)17-6-7-19(26-20(17)24)27-11-8-15(14-29)9-12-27;19-17-14(15-10-13-2-1-7-20-18(13)21-15)3-4-16(22-17)23-8-5-12(11-24)6-9-23/h4-7,10,13,15,29H,8-9,11-12,14H2,1-3H3;1-4,7,10,12,24H,5-6,8-9,11H2,(H,20,21).

What are the key properties of Tert-butyl 2-[2-fluoro-6-[4-(hydroxymethyl)piperidin-1-yl]-3-pyridinyl]pyrrolo[2,3-b]pyridine-1-carboxylate;[1-[6-fluoro-5-(1H-pyrrolo[2,3-b]pyridin-2-yl)-2-pyridinyl]piperidin-4-yl]methanol?

Tert-butyl 2-[2-fluoro-6-[4-(hydroxymethyl)piperidin-1-yl]-3-pyridinyl]pyrrolo[2,3-b]pyridine-1-carboxylate;[1-[6-fluoro-5-(1H-pyrrolo[2,3-b]pyridin-2-yl)-2-pyridinyl]piperidin-4-yl]methanol has a molecular weight of 752.87 g/mol, XLogP of 7.20, 6 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for Tert-butyl 2-[2-fluoro-6-[4-(hydroxymethyl)piperidin-1-yl]-3-pyridinyl]pyrrolo[2,3-b]pyridine-1-carboxylate;[1-[6-fluoro-5-(1H-pyrrolo[2,3-b]pyridin-2-yl)-2-pyridinyl]piperidin-4-yl]methanol is sourced from PubChem (CID 146171920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 146171920 — identifiers, structure, computed properties (public domain)

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