3-amino-3-methylbutan-1-ol;2-(6-azaspiro[2.5]octan-6-yl)-6-fluoro-N-[6-[(2S)-2-(hydroxymethyl)morpholin-4-yl]-2-pyridinyl]pyridine-3-carboxamide;2-(6-azaspiro[2.5]octan-6-yl)-6-[(4-hydroxy-2-methylbutan-2-yl)amino]-N-[6-[(2S)-2-(hydroxymethyl)morpholin-4-yl]-2-pyridinyl]pyridine-3-carboxamide

C56H81FN12O8 — CID 163801926

IUPAC3-amino-3-methylbutan-1-ol;2-(6-azaspiro[2.5]octan-6-yl)-6-fluoro-N-[6-[(2S)-2-(hydroxymethyl)morpholin-4-yl]-2-pyridinyl]pyridine-3-carboxamide;2-(6-azaspiro[2.5]octan-6-yl)-6-[(4-hydroxy-2-methylbutan-2-yl)amino]-N-[6-[(2S)-2-(hydroxymethyl)morpholin-4-yl]-2-pyridinyl]pyridine-3-carboxamide
SMILESCC(C)(CCO)Nc1ccc(C(=O)Nc2cccc(N3CCO[C@H](CO)C3)n2)c(N2CCC3(CC2)CC3)n1.CC(C)(N)CCO.O=C(Nc1cccc(N2CCO[C@H](CO)C2)n1)c1ccc(F)nc1N1CCC2(CC1)CC2
InChIInChI=1S/C28H40N6O4.C23H28FN5O3.C5H13NO/c1-27(2,12-16-35)32-23-7-6-21(25(30-23)33-13-10-28(8-9-28)11-14-33)26(37)31-22-4-3-5-24(29-22)34-15-17-38-20(18-34)19-36;24-18-5-4-17(21(25-18)28-10-8-23(6-7-23)9-11-28)22(31)27-19-2-1-3-20(26-19)29-12-13-32-16(14-29)15-30;1-5(2,6)3-4-7/h3-7,20,35-36H,8-19H2,1-2H3,(H,30,32)(H,29,31,37);1-5,16,30H,6-15H2,(H,26,27,31);7H,3-4,6H2,1-2H3/t20-;16-;/m00./s1
InChIKeyNFSRRYXXHIOQIP-MMNYYIRNSA-N
MW1069.34 g/mol
LogP5.43
Rot. Bonds16

About 3-amino-3-methylbutan-1-ol;2-(6-azaspiro[2.5]octan-6-yl)-6-fluoro-N-[6-[(2S)-2-(hydroxymethyl)morpholin-4-yl]-2-pyridinyl]pyridine-3-carboxamide;2-(6-azaspiro[2.5]octan-6-yl)-6-[(4-hydroxy-2-methylbutan-2-yl)amino]-N-[6-[(2S)-2-(hydroxymethyl)morpholin-4-yl]-2-pyridinyl]pyridine-3-carboxamide

3-amino-3-methylbutan-1-ol;2-(6-azaspiro[2.5]octan-6-yl)-6-fluoro-N-[6-[(2S)-2-(hydroxymethyl)morpholin-4-yl]-2-pyridinyl]pyridine-3-carboxamide;2-(6-azaspiro[2.5]octan-6-yl)-6-[(4-hydroxy-2-methylbutan-2-yl)amino]-N-[6-[(2S)-2-(hydroxymethyl)morpholin-4-yl]-2-pyridinyl]pyridine-3-carboxamide (PubChem CID 163801926) has the molecular formula C56H81FN12O8 and a molecular weight of 1069.34 g/mol. Its IUPAC name is 3-amino-3-methylbutan-1-ol;2-(6-azaspiro[2.5]octan-6-yl)-6-fluoro-N-[6-[(2S)-2-(hydroxymethyl)morpholin-4-yl]-2-pyridinyl]pyridine-3-carboxamide;2-(6-azaspiro[2.5]octan-6-yl)-6-[(4-hydroxy-2-methylbutan-2-yl)amino]-N-[6-[(2S)-2-(hydroxymethyl)morpholin-4-yl]-2-pyridinyl]pyridine-3-carboxamide.

Molecular Properties

Compound Name3-amino-3-methylbutan-1-ol;2-(6-azaspiro[2.5]octan-6-yl)-6-fluoro-N-[6-[(2S)-2-(hydroxymethyl)morpholin-4-yl]-2-pyridinyl]pyridine-3-carboxamide;2-(6-azaspiro[2.5]octan-6-yl)-6-[(4-hydroxy-2-methylbutan-2-yl)amino]-N-[6-[(2S)-2-(hydroxymethyl)morpholin-4-yl]-2-pyridinyl]pyridine-3-carboxamide
PubChem CID163801926
Molecular FormulaC56H81FN12O8
Molecular Weight1069.34 g/mol
Exact Mass1068.63
IUPAC Name3-amino-3-methylbutan-1-ol;2-(6-azaspiro[2.5]octan-6-yl)-6-fluoro-N-[6-[(2S)-2-(hydroxymethyl)morpholin-4-yl]-2-pyridinyl]pyridine-3-carboxamide;2-(6-azaspiro[2.5]octan-6-yl)-6-[(4-hydroxy-2-methylbutan-2-yl)amino]-N-[6-[(2S)-2-(hydroxymethyl)morpholin-4-yl]-2-pyridinyl]pyridine-3-carboxamide
SMILESCC(C)(CCO)Nc1ccc(C(=O)Nc2cccc(N3CCO[C@H](CO)C3)n2)c(N2CCC3(CC2)CC3)n1.CC(C)(N)CCO.O=C(Nc1cccc(N2CCO[C@H](CO)C2)n1)c1ccc(F)nc1N1CCC2(CC1)CC2
InChIInChI=1S/C28H40N6O4.C23H28FN5O3.C5H13NO/c1-27(2,12-16-35)32-23-7-6-21(25(30-23)33-13-10-28(8-9-28)11-14-33)26(37)31-22-4-3-5-24(29-22)34-15-17-38-20(18-34)19-36;24-18-5-4-17(21(25-18)28-10-8-23(6-7-23)9-11-28)22(31)27-19-2-1-3-20(26-19)29-12-13-32-16(14-29)15-30;1-5(2,6)3-4-7/h3-7,20,35-36H,8-19H2,1-2H3,(H,30,32)(H,29,31,37);1-5,16,30H,6-15H2,(H,26,27,31);7H,3-4,6H2,1-2H3/t20-;16-;/m00./s1
InChIKeyNFSRRYXXHIOQIP-MMNYYIRNSA-N
XLogP5.43
TPSA260.15 Ų
H-Bond Donors8
H-Bond Acceptors18
Rotatable Bonds16
Heavy Atoms77
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001069.34
LogP ≤ 55.43
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

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

Analyze 3-amino-3-methylbutan-1-ol;2-(6-azaspiro[2.5]octan-6-yl)-6-fluoro-N-[6-[(2S)-2-(hydroxymethyl)morpholin-4-yl]-2-pyridinyl]pyridine-3-carboxamide;2-(6-azaspiro[2.5]octan-6-yl)-6-[(4-hydroxy-2-methylbutan-2-yl)amino]-N-[6-[(2S)-2-(hydroxymethyl)morpholin-4-yl]-2-pyridinyl]pyridine-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-amino-3-methylbutan-1-ol;2-(6-azaspiro[2.5]octan-6-yl)-6-fluoro-N-[6-[(2S)-2-(hydroxymethyl)morpholin-4-yl]-2-pyridinyl]pyridine-3-carboxamide;2-(6-azaspiro[2.5]octan-6-yl)-6-[(4-hydroxy-2-methylbutan-2-yl)amino]-N-[6-[(2S)-2-(hydroxymethyl)morpholin-4-yl]-2-pyridinyl]pyridine-3-carboxamide?
The IUPAC name of 3-amino-3-methylbutan-1-ol;2-(6-azaspiro[2.5]octan-6-yl)-6-fluoro-N-[6-[(2S)-2-(hydroxymethyl)morpholin-4-yl]-2-pyridinyl]pyridine-3-carboxamide;2-(6-azaspiro[2.5]octan-6-yl)-6-[(4-hydroxy-2-methylbutan-2-yl)amino]-N-[6-[(2S)-2-(hydroxymethyl)morpholin-4-yl]-2-pyridinyl]pyridine-3-carboxamide (CID 163801926) is 3-amino-3-methylbutan-1-ol;2-(6-azaspiro[2.5]octan-6-yl)-6-fluoro-N-[6-[(2S)-2-(hydroxymethyl)morpholin-4-yl]-2-pyridinyl]pyridine-3-carboxamide;2-(6-azaspiro[2.5]octan-6-yl)-6-[(4-hydroxy-2-methylbutan-2-yl)amino]-N-[6-[(2S)-2-(hydroxymethyl)morpholin-4-yl]-2-pyridinyl]pyridine-3-carboxamide.
What is the SMILES notation for 3-amino-3-methylbutan-1-ol;2-(6-azaspiro[2.5]octan-6-yl)-6-fluoro-N-[6-[(2S)-2-(hydroxymethyl)morpholin-4-yl]-2-pyridinyl]pyridine-3-carboxamide;2-(6-azaspiro[2.5]octan-6-yl)-6-[(4-hydroxy-2-methylbutan-2-yl)amino]-N-[6-[(2S)-2-(hydroxymethyl)morpholin-4-yl]-2-pyridinyl]pyridine-3-carboxamide?
The canonical SMILES for 3-amino-3-methylbutan-1-ol;2-(6-azaspiro[2.5]octan-6-yl)-6-fluoro-N-[6-[(2S)-2-(hydroxymethyl)morpholin-4-yl]-2-pyridinyl]pyridine-3-carboxamide;2-(6-azaspiro[2.5]octan-6-yl)-6-[(4-hydroxy-2-methylbutan-2-yl)amino]-N-[6-[(2S)-2-(hydroxymethyl)morpholin-4-yl]-2-pyridinyl]pyridine-3-carboxamide is CC(C)(CCO)Nc1ccc(C(=O)Nc2cccc(N3CCO[C@H](CO)C3)n2)c(N2CCC3(CC2)CC3)n1.CC(C)(N)CCO.O=C(Nc1cccc(N2CCO[C@H](CO)C2)n1)c1ccc(F)nc1N1CCC2(CC1)CC2.
What is the InChIKey of 3-amino-3-methylbutan-1-ol;2-(6-azaspiro[2.5]octan-6-yl)-6-fluoro-N-[6-[(2S)-2-(hydroxymethyl)morpholin-4-yl]-2-pyridinyl]pyridine-3-carboxamide;2-(6-azaspiro[2.5]octan-6-yl)-6-[(4-hydroxy-2-methylbutan-2-yl)amino]-N-[6-[(2S)-2-(hydroxymethyl)morpholin-4-yl]-2-pyridinyl]pyridine-3-carboxamide?
The InChIKey is NFSRRYXXHIOQIP-MMNYYIRNSA-N. The full InChI is InChI=1S/C28H40N6O4.C23H28FN5O3.C5H13NO/c1-27(2,12-16-35)32-23-7-6-21(25(30-23)33-13-10-28(8-9-28)11-14-33)26(37)31-22-4-3-5-24(29-22)34-15-17-38-20(18-34)19-36;24-18-5-4-17(21(25-18)28-10-8-23(6-7-23)9-11-28)22(31)27-19-2-1-3-20(26-19)29-12-13-32-16(14-29)15-30;1-5(2,6)3-4-7/h3-7,20,35-36H,8-19H2,1-2H3,(H,30,32)(H,29,31,37);1-5,16,30H,6-15H2,(H,26,27,31);7H,3-4,6H2,1-2H3/t20-;16-;/m00./s1.
What are the key properties of 3-amino-3-methylbutan-1-ol;2-(6-azaspiro[2.5]octan-6-yl)-6-fluoro-N-[6-[(2S)-2-(hydroxymethyl)morpholin-4-yl]-2-pyridinyl]pyridine-3-carboxamide;2-(6-azaspiro[2.5]octan-6-yl)-6-[(4-hydroxy-2-methylbutan-2-yl)amino]-N-[6-[(2S)-2-(hydroxymethyl)morpholin-4-yl]-2-pyridinyl]pyridine-3-carboxamide?
3-amino-3-methylbutan-1-ol;2-(6-azaspiro[2.5]octan-6-yl)-6-fluoro-N-[6-[(2S)-2-(hydroxymethyl)morpholin-4-yl]-2-pyridinyl]pyridine-3-carboxamide;2-(6-azaspiro[2.5]octan-6-yl)-6-[(4-hydroxy-2-methylbutan-2-yl)amino]-N-[6-[(2S)-2-(hydroxymethyl)morpholin-4-yl]-2-pyridinyl]pyridine-3-carboxamide has a molecular weight of 1069.34 g/mol, XLogP of 5.43, 16 rotatable bonds, 8 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-3-methylbutan-1-ol;2-(6-azaspiro[2.5]octan-6-yl)-6-fluoro-N-[6-[(2S)-2-(hydroxymethyl)morpholin-4-yl]-2-pyridinyl]pyridine-3-carboxamide;2-(6-azaspiro[2.5]octan-6-yl)-6-[(4-hydroxy-2-methylbutan-2-yl)amino]-N-[6-[(2S)-2-(hydroxymethyl)morpholin-4-yl]-2-pyridinyl]pyridine-3-carboxamide is sourced from PubChem (CID 163801926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).