(4R,8R)-6-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]-4-[[6-(trifluoromethyl)-2-pyridinyl]amino]-6-azaspiro[2.5]octan-8-ol

C23H29F3N6O — CID 171558248

IUPAC(4R,8R)-6-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]-4-[[6-(trifluoromethyl)-2-pyridinyl]amino]-6-azaspiro[2.5]octan-8-ol
SMILESCN1CCN(c2ccc(N3C[C@H](Nc4cccc(C(F)(F)F)n4)C4(CC4)[C@@H](O)C3)nc2)CC1
InChIInChI=1S/C23H29F3N6O/c1-30-9-11-31(12-10-30)16-5-6-21(27-13-16)32-14-18(22(7-8-22)19(33)15-32)29-20-4-2-3-17(28-20)23(24,25)26/h2-6,13,18-19,33H,7-12,14-15H2,1H3,(H,28,29)/t18-,19-/m0/s1
InChIKeyIFYAUQDOFYXNGI-OALUTQOASA-N
MW462.52 g/mol
LogP2.69
Rot. Bonds4

About (4R,8R)-6-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]-4-[[6-(trifluoromethyl)-2-pyridinyl]amino]-6-azaspiro[2.5]octan-8-ol

(4R,8R)-6-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]-4-[[6-(trifluoromethyl)-2-pyridinyl]amino]-6-azaspiro[2.5]octan-8-ol (PubChem CID 171558248) has the molecular formula C23H29F3N6O and a molecular weight of 462.52 g/mol. Its IUPAC name is (4R,8R)-6-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]-4-[[6-(trifluoromethyl)-2-pyridinyl]amino]-6-azaspiro[2.5]octan-8-ol.

Molecular Properties

Compound Name(4R,8R)-6-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]-4-[[6-(trifluoromethyl)-2-pyridinyl]amino]-6-azaspiro[2.5]octan-8-ol
PubChem CID171558248
Molecular FormulaC23H29F3N6O
Molecular Weight462.52 g/mol
Exact Mass462.24
IUPAC Name(4R,8R)-6-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]-4-[[6-(trifluoromethyl)-2-pyridinyl]amino]-6-azaspiro[2.5]octan-8-ol
SMILESCN1CCN(c2ccc(N3C[C@H](Nc4cccc(C(F)(F)F)n4)C4(CC4)[C@@H](O)C3)nc2)CC1
InChIInChI=1S/C23H29F3N6O/c1-30-9-11-31(12-10-30)16-5-6-21(27-13-16)32-14-18(22(7-8-22)19(33)15-32)29-20-4-2-3-17(28-20)23(24,25)26/h2-6,13,18-19,33H,7-12,14-15H2,1H3,(H,28,29)/t18-,19-/m0/s1
InChIKeyIFYAUQDOFYXNGI-OALUTQOASA-N
XLogP2.69
TPSA67.76 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.52
LogP ≤ 52.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (4R,8R)-6-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]-4-[[6-(trifluoromethyl)-2-pyridinyl]amino]-6-azaspiro[2.5]octan-8-ol with MolForge

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Related Compounds

US10301278, Example 31b
CID 118248939
US10301278, Example 31a
CID 118248945
US9802918, Example 30
CID 124089632
US20230271937, Example A7-25
CID 156511650
US20230271937, Example A7-28
CID 156511654
US20230271937, Example A7-14
CID 156511714
US20230271937, Example A7-29-1
CID 156511738
US20230271937, Example A7-14-2
CID 168678301
US20230271937, Example A7-25-2
CID 168678310
US20230271937, Example A7-28-2
CID 168678312
US20230271937, Example A7-29-2
CID 168678313
1-(6-(2-Hydroxyethylamino)pyridin-3-yl)-3-((2-(4-methylpiperidin-1-yl)-6-(trifluoromethyl)pyridin-3-yl)methyl)urea
CID 71238361

Frequently Asked Questions

What is the IUPAC name of (4R,8R)-6-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]-4-[[6-(trifluoromethyl)-2-pyridinyl]amino]-6-azaspiro[2.5]octan-8-ol?
The IUPAC name of (4R,8R)-6-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]-4-[[6-(trifluoromethyl)-2-pyridinyl]amino]-6-azaspiro[2.5]octan-8-ol (CID 171558248) is (4R,8R)-6-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]-4-[[6-(trifluoromethyl)-2-pyridinyl]amino]-6-azaspiro[2.5]octan-8-ol.
What is the SMILES notation for (4R,8R)-6-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]-4-[[6-(trifluoromethyl)-2-pyridinyl]amino]-6-azaspiro[2.5]octan-8-ol?
The canonical SMILES for (4R,8R)-6-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]-4-[[6-(trifluoromethyl)-2-pyridinyl]amino]-6-azaspiro[2.5]octan-8-ol is CN1CCN(c2ccc(N3C[C@H](Nc4cccc(C(F)(F)F)n4)C4(CC4)[C@@H](O)C3)nc2)CC1.
What is the InChIKey of (4R,8R)-6-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]-4-[[6-(trifluoromethyl)-2-pyridinyl]amino]-6-azaspiro[2.5]octan-8-ol?
The InChIKey is IFYAUQDOFYXNGI-OALUTQOASA-N. The full InChI is InChI=1S/C23H29F3N6O/c1-30-9-11-31(12-10-30)16-5-6-21(27-13-16)32-14-18(22(7-8-22)19(33)15-32)29-20-4-2-3-17(28-20)23(24,25)26/h2-6,13,18-19,33H,7-12,14-15H2,1H3,(H,28,29)/t18-,19-/m0/s1.
What are the key properties of (4R,8R)-6-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]-4-[[6-(trifluoromethyl)-2-pyridinyl]amino]-6-azaspiro[2.5]octan-8-ol?
(4R,8R)-6-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]-4-[[6-(trifluoromethyl)-2-pyridinyl]amino]-6-azaspiro[2.5]octan-8-ol has a molecular weight of 462.52 g/mol, XLogP of 2.69, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,8R)-6-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]-4-[[6-(trifluoromethyl)-2-pyridinyl]amino]-6-azaspiro[2.5]octan-8-ol is sourced from PubChem (CID 171558248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).