(3,3-difluorocyclobutyl)methanamine;(8R)-N-[(2S)-3-[(3,3-difluorocyclobutyl)methylamino]-2-hydroxy-3-oxopropyl]-5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-5-azaspiro[2.5]octane-8-carboxamide;(2S)-2-hydroxy-3-[[(8R)-5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-5-azaspiro[2.5]octane-8-carbonyl]amino]propanoic acid

C44H58F4N12O7 — CID 159662662

About (3,3-difluorocyclobutyl)methanamine;(8R)-N-[(2S)-3-[(3,3-difluorocyclobutyl)methylamino]-2-hydroxy-3-oxopropyl]-5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-5-azaspiro[2.5]octane-8-carboxamide;(2S)-2-hydroxy-3-[[(8R)-5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-5-azaspiro[2.5]octane-8-carbonyl]amino]propanoic acid

(3,3-difluorocyclobutyl)methanamine;(8R)-N-[(2S)-3-[(3,3-difluorocyclobutyl)methylamino]-2-hydroxy-3-oxopropyl]-5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-5-azaspiro[2.5]octane-8-carboxamide;(2S)-2-hydroxy-3-[[(8R)-5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-5-azaspiro[2.5]octane-8-carbonyl]amino]propanoic acid (PubChem CID 159662662) has the molecular formula C44H58F4N12O7 and a molecular weight of 943.02 g/mol. Its IUPAC name is (3,3-difluorocyclobutyl)methanamine;(8R)-N-[(2S)-3-[(3,3-difluorocyclobutyl)methylamino]-2-hydroxy-3-oxopropyl]-5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-5-azaspiro[2.5]octane-8-carboxamide;(2S)-2-hydroxy-3-[[(8R)-5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-5-azaspiro[2.5]octane-8-carbonyl]amino]propanoic acid.

Molecular Properties

• Compound Name: (3,3-difluorocyclobutyl)methanamine;(8R)-N-[(2S)-3-[(3,3-difluorocyclobutyl)methylamino]-2-hydroxy-3-oxopropyl]-5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-5-azaspiro[2.5]octane-8-carboxamide;(2S)-2-hydroxy-3-[[(8R)-5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-5-azaspiro[2.5]octane-8-carbonyl]amino]propanoic acid
• PubChem CID: 159662662
• Molecular Formula: C44H58F4N12O7
• Molecular Weight: 943.02 g/mol
• Exact Mass: 942.45
• IUPAC Name: (3,3-difluorocyclobutyl)methanamine;(8R)-N-[(2S)-3-[(3,3-difluorocyclobutyl)methylamino]-2-hydroxy-3-oxopropyl]-5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-5-azaspiro[2.5]octane-8-carboxamide;(2S)-2-hydroxy-3-[[(8R)-5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-5-azaspiro[2.5]octane-8-carbonyl]amino]propanoic acid
• SMILES: NCC1CC(F)(F)C1.O=C(NCC1CC(F)(F)C1)[C@@H](O)CNC(=O)[C@@H]1CCN(c2ncnc3[nH]ccc23)CC12CC2.O=C(O)[C@@H](O)CNC(=O)[C@@H]1CCN(c2ncnc3[nH]ccc23)CC12CC2
• InChI: InChI=1S/C22H28F2N6O3.C17H21N5O4.C5H9F2N/c23-22(24)7-13(8-22)9-26-20(33)16(31)10-27-19(32)15-2-6-30(11-21(15)3-4-21)18-14-1-5-25-17(14)28-12-29-18;23-12(16(25)26)7-19-15(24)11-2-6-22(8-17(11)3-4-17)14-10-1-5-18-13(10)20-9-21-14;6-5(7)1-4(2-5)3-8/h1,5,12-13,15-16,31H,2-4,6-11H2,(H,26,33)(H,27,32)(H,25,28,29);1,5,9,11-12,23H,2-4,6-8H2,(H,19,24)(H,25,26)(H,18,20,21);4H,1-3,8H2/t15-,16-;11-,12-;/m00./s1
• InChIKey: MSZXKZKLNLDBCF-FKWDGDPQSA-N
• XLogP: 2.32
• TPSA: 280.70 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 13
• Rotatable Bonds: 13
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	943.02
LogP ≤ 5	2.32
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of (3,3-difluorocyclobutyl)methanamine;(8R)-N-[(2S)-3-[(3,3-difluorocyclobutyl)methylamino]-2-hydroxy-3-oxopropyl]-5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-5-azaspiro[2.5]octane-8-carboxamide;(2S)-2-hydroxy-3-[[(8R)-5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-5-azaspiro[2.5]octane-8-carbonyl]amino]propanoic acid?

The IUPAC name of (3,3-difluorocyclobutyl)methanamine;(8R)-N-[(2S)-3-[(3,3-difluorocyclobutyl)methylamino]-2-hydroxy-3-oxopropyl]-5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-5-azaspiro[2.5]octane-8-carboxamide;(2S)-2-hydroxy-3-[[(8R)-5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-5-azaspiro[2.5]octane-8-carbonyl]amino]propanoic acid (CID 159662662) is (3,3-difluorocyclobutyl)methanamine;(8R)-N-[(2S)-3-[(3,3-difluorocyclobutyl)methylamino]-2-hydroxy-3-oxopropyl]-5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-5-azaspiro[2.5]octane-8-carboxamide;(2S)-2-hydroxy-3-[[(8R)-5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-5-azaspiro[2.5]octane-8-carbonyl]amino]propanoic acid.

What is the SMILES notation for (3,3-difluorocyclobutyl)methanamine;(8R)-N-[(2S)-3-[(3,3-difluorocyclobutyl)methylamino]-2-hydroxy-3-oxopropyl]-5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-5-azaspiro[2.5]octane-8-carboxamide;(2S)-2-hydroxy-3-[[(8R)-5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-5-azaspiro[2.5]octane-8-carbonyl]amino]propanoic acid?

The canonical SMILES for (3,3-difluorocyclobutyl)methanamine;(8R)-N-[(2S)-3-[(3,3-difluorocyclobutyl)methylamino]-2-hydroxy-3-oxopropyl]-5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-5-azaspiro[2.5]octane-8-carboxamide;(2S)-2-hydroxy-3-[[(8R)-5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-5-azaspiro[2.5]octane-8-carbonyl]amino]propanoic acid is NCC1CC(F)(F)C1.O=C(NCC1CC(F)(F)C1)[C@@H](O)CNC(=O)[C@@H]1CCN(c2ncnc3[nH]ccc23)CC12CC2.O=C(O)[C@@H](O)CNC(=O)[C@@H]1CCN(c2ncnc3[nH]ccc23)CC12CC2.

What is the InChIKey of (3,3-difluorocyclobutyl)methanamine;(8R)-N-[(2S)-3-[(3,3-difluorocyclobutyl)methylamino]-2-hydroxy-3-oxopropyl]-5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-5-azaspiro[2.5]octane-8-carboxamide;(2S)-2-hydroxy-3-[[(8R)-5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-5-azaspiro[2.5]octane-8-carbonyl]amino]propanoic acid?

The InChIKey is MSZXKZKLNLDBCF-FKWDGDPQSA-N. The full InChI is InChI=1S/C22H28F2N6O3.C17H21N5O4.C5H9F2N/c23-22(24)7-13(8-22)9-26-20(33)16(31)10-27-19(32)15-2-6-30(11-21(15)3-4-21)18-14-1-5-25-17(14)28-12-29-18;23-12(16(25)26)7-19-15(24)11-2-6-22(8-17(11)3-4-17)14-10-1-5-18-13(10)20-9-21-14;6-5(7)1-4(2-5)3-8/h1,5,12-13,15-16,31H,2-4,6-11H2,(H,26,33)(H,27,32)(H,25,28,29);1,5,9,11-12,23H,2-4,6-8H2,(H,19,24)(H,25,26)(H,18,20,21);4H,1-3,8H2/t15-,16-;11-,12-;/m00./s1.

What are the key properties of (3,3-difluorocyclobutyl)methanamine;(8R)-N-[(2S)-3-[(3,3-difluorocyclobutyl)methylamino]-2-hydroxy-3-oxopropyl]-5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-5-azaspiro[2.5]octane-8-carboxamide;(2S)-2-hydroxy-3-[[(8R)-5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-5-azaspiro[2.5]octane-8-carbonyl]amino]propanoic acid?

(3,3-difluorocyclobutyl)methanamine;(8R)-N-[(2S)-3-[(3,3-difluorocyclobutyl)methylamino]-2-hydroxy-3-oxopropyl]-5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-5-azaspiro[2.5]octane-8-carboxamide;(2S)-2-hydroxy-3-[[(8R)-5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-5-azaspiro[2.5]octane-8-carbonyl]amino]propanoic acid has a molecular weight of 943.02 g/mol, XLogP of 2.32, 13 rotatable bonds, 9 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (3,3-difluorocyclobutyl)methanamine;(8R)-N-[(2S)-3-[(3,3-difluorocyclobutyl)methylamino]-2-hydroxy-3-oxopropyl]-5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-5-azaspiro[2.5]octane-8-carboxamide;(2S)-2-hydroxy-3-[[(8R)-5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-5-azaspiro[2.5]octane-8-carbonyl]amino]propanoic acid is sourced from PubChem (CID 159662662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).