(8S)-N-[2-(5-fluoro-4-methyl-2-pyridinyl)-2-hydroxyethyl]-5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-5-azaspiro[2.5]octane-8-carboxamide

C22H25FN6O2 — CID 155173172

About (8S)-N-[2-(5-fluoro-4-methyl-2-pyridinyl)-2-hydroxyethyl]-5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-5-azaspiro[2.5]octane-8-carboxamide

(8S)-N-[2-(5-fluoro-4-methyl-2-pyridinyl)-2-hydroxyethyl]-5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-5-azaspiro[2.5]octane-8-carboxamide (PubChem CID 155173172) has the molecular formula C22H25FN6O2 and a molecular weight of 424.48 g/mol. Its IUPAC name is (8S)-N-[2-(5-fluoro-4-methyl-2-pyridinyl)-2-hydroxyethyl]-5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-5-azaspiro[2.5]octane-8-carboxamide.

Molecular Properties

• Compound Name: (8S)-N-[2-(5-fluoro-4-methyl-2-pyridinyl)-2-hydroxyethyl]-5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-5-azaspiro[2.5]octane-8-carboxamide
• PubChem CID: 155173172
• Molecular Formula: C22H25FN6O2
• Molecular Weight: 424.48 g/mol
• Exact Mass: 424.20
• IUPAC Name: (8S)-N-[2-(5-fluoro-4-methyl-2-pyridinyl)-2-hydroxyethyl]-5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-5-azaspiro[2.5]octane-8-carboxamide
• SMILES: Cc1cc(C(O)CNC(=O)[C@H]2CCN(c3ncnc4[nH]ccc34)CC23CC3)ncc1F
• InChI: InChI=1S/C22H25FN6O2/c1-13-8-17(25-9-16(13)23)18(30)10-26-21(31)15-3-7-29(11-22(15)4-5-22)20-14-2-6-24-19(14)27-12-28-20/h2,6,8-9,12,15,18,30H,3-5,7,10-11H2,1H3,(H,26,31)(H,24,27,28)/t15-,18?/m1/s1
• InChIKey: APMQTJNVMNQQKI-NNJIEVJOSA-N
• XLogP: 2.26
• TPSA: 107.03 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	424.48
LogP ≤ 5	2.26
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (8S)-N-[2-(5-fluoro-4-methyl-2-pyridinyl)-2-hydroxyethyl]-5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-5-azaspiro[2.5]octane-8-carboxamide?

The IUPAC name of (8S)-N-[2-(5-fluoro-4-methyl-2-pyridinyl)-2-hydroxyethyl]-5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-5-azaspiro[2.5]octane-8-carboxamide (CID 155173172) is (8S)-N-[2-(5-fluoro-4-methyl-2-pyridinyl)-2-hydroxyethyl]-5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-5-azaspiro[2.5]octane-8-carboxamide.

What is the SMILES notation for (8S)-N-[2-(5-fluoro-4-methyl-2-pyridinyl)-2-hydroxyethyl]-5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-5-azaspiro[2.5]octane-8-carboxamide?

The canonical SMILES for (8S)-N-[2-(5-fluoro-4-methyl-2-pyridinyl)-2-hydroxyethyl]-5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-5-azaspiro[2.5]octane-8-carboxamide is Cc1cc(C(O)CNC(=O)[C@H]2CCN(c3ncnc4[nH]ccc34)CC23CC3)ncc1F.

What is the InChIKey of (8S)-N-[2-(5-fluoro-4-methyl-2-pyridinyl)-2-hydroxyethyl]-5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-5-azaspiro[2.5]octane-8-carboxamide?

The InChIKey is APMQTJNVMNQQKI-NNJIEVJOSA-N. The full InChI is InChI=1S/C22H25FN6O2/c1-13-8-17(25-9-16(13)23)18(30)10-26-21(31)15-3-7-29(11-22(15)4-5-22)20-14-2-6-24-19(14)27-12-28-20/h2,6,8-9,12,15,18,30H,3-5,7,10-11H2,1H3,(H,26,31)(H,24,27,28)/t15-,18?/m1/s1.

What are the key properties of (8S)-N-[2-(5-fluoro-4-methyl-2-pyridinyl)-2-hydroxyethyl]-5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-5-azaspiro[2.5]octane-8-carboxamide?

(8S)-N-[2-(5-fluoro-4-methyl-2-pyridinyl)-2-hydroxyethyl]-5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-5-azaspiro[2.5]octane-8-carboxamide has a molecular weight of 424.48 g/mol, XLogP of 2.26, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (8S)-N-[2-(5-fluoro-4-methyl-2-pyridinyl)-2-hydroxyethyl]-5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-5-azaspiro[2.5]octane-8-carboxamide is sourced from PubChem (CID 155173172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).