[5-[[(2S)-butan-2-yl]amino]-2-pyridinyl]-[(4R)-6-fluoro-4-propan-2-yloxyspiro[3,4-dihydrochromene-2,4'-piperidine]-1'-yl]methanone;molecular hydrogen

C26H38FN3O3 — CID 158029994

IUPAC[5-[[(2S)-butan-2-yl]amino]-2-pyridinyl]-[(4R)-6-fluoro-4-propan-2-yloxyspiro[3,4-dihydrochromene-2,4'-piperidine]-1'-yl]methanone;molecular hydrogen
SMILESCC[C@H](C)Nc1ccc(C(=O)N2CCC3(CC2)C[C@@H](OC(C)C)c2cc(F)ccc2O3)nc1.[H][H].[H][H]
InChIInChI=1S/C26H34FN3O3.2H2/c1-5-18(4)29-20-7-8-22(28-16-20)25(31)30-12-10-26(11-13-30)15-24(32-17(2)3)21-14-19(27)6-9-23(21)33-26;;/h6-9,14,16-18,24,29H,5,10-13,15H2,1-4H3;2*1H/t18-,24+;;/m0../s1
InChIKeyFHBISVYLEHNCIU-CBBAIUNYSA-N
MW459.61 g/mol
LogP5.85
Rot. Bonds6

About [5-[[(2S)-butan-2-yl]amino]-2-pyridinyl]-[(4R)-6-fluoro-4-propan-2-yloxyspiro[3,4-dihydrochromene-2,4'-piperidine]-1'-yl]methanone;molecular hydrogen

[5-[[(2S)-butan-2-yl]amino]-2-pyridinyl]-[(4R)-6-fluoro-4-propan-2-yloxyspiro[3,4-dihydrochromene-2,4'-piperidine]-1'-yl]methanone;molecular hydrogen (PubChem CID 158029994) has the molecular formula C26H38FN3O3 and a molecular weight of 459.61 g/mol. Its IUPAC name is [5-[[(2S)-butan-2-yl]amino]-2-pyridinyl]-[(4R)-6-fluoro-4-propan-2-yloxyspiro[3,4-dihydrochromene-2,4'-piperidine]-1'-yl]methanone;molecular hydrogen.

Molecular Properties

Compound Name[5-[[(2S)-butan-2-yl]amino]-2-pyridinyl]-[(4R)-6-fluoro-4-propan-2-yloxyspiro[3,4-dihydrochromene-2,4'-piperidine]-1'-yl]methanone;molecular hydrogen
PubChem CID158029994
Molecular FormulaC26H38FN3O3
Molecular Weight459.61 g/mol
Exact Mass459.29
IUPAC Name[5-[[(2S)-butan-2-yl]amino]-2-pyridinyl]-[(4R)-6-fluoro-4-propan-2-yloxyspiro[3,4-dihydrochromene-2,4'-piperidine]-1'-yl]methanone;molecular hydrogen
SMILESCC[C@H](C)Nc1ccc(C(=O)N2CCC3(CC2)C[C@@H](OC(C)C)c2cc(F)ccc2O3)nc1.[H][H].[H][H]
InChIInChI=1S/C26H34FN3O3.2H2/c1-5-18(4)29-20-7-8-22(28-16-20)25(31)30-12-10-26(11-13-30)15-24(32-17(2)3)21-14-19(27)6-9-23(21)33-26;;/h6-9,14,16-18,24,29H,5,10-13,15H2,1-4H3;2*1H/t18-,24+;;/m0../s1
InChIKeyFHBISVYLEHNCIU-CBBAIUNYSA-N
XLogP5.85
TPSA63.69 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.61
LogP ≤ 55.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [5-[[(2S)-butan-2-yl]amino]-2-pyridinyl]-[(4R)-6-fluoro-4-propan-2-yloxyspiro[3,4-dihydrochromene-2,4'-piperidine]-1'-yl]methanone;molecular hydrogen with MolForge

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Frequently Asked Questions

What is the IUPAC name of [5-[[(2S)-butan-2-yl]amino]-2-pyridinyl]-[(4R)-6-fluoro-4-propan-2-yloxyspiro[3,4-dihydrochromene-2,4'-piperidine]-1'-yl]methanone;molecular hydrogen?
The IUPAC name of [5-[[(2S)-butan-2-yl]amino]-2-pyridinyl]-[(4R)-6-fluoro-4-propan-2-yloxyspiro[3,4-dihydrochromene-2,4'-piperidine]-1'-yl]methanone;molecular hydrogen (CID 158029994) is [5-[[(2S)-butan-2-yl]amino]-2-pyridinyl]-[(4R)-6-fluoro-4-propan-2-yloxyspiro[3,4-dihydrochromene-2,4'-piperidine]-1'-yl]methanone;molecular hydrogen.
What is the SMILES notation for [5-[[(2S)-butan-2-yl]amino]-2-pyridinyl]-[(4R)-6-fluoro-4-propan-2-yloxyspiro[3,4-dihydrochromene-2,4'-piperidine]-1'-yl]methanone;molecular hydrogen?
The canonical SMILES for [5-[[(2S)-butan-2-yl]amino]-2-pyridinyl]-[(4R)-6-fluoro-4-propan-2-yloxyspiro[3,4-dihydrochromene-2,4'-piperidine]-1'-yl]methanone;molecular hydrogen is CC[C@H](C)Nc1ccc(C(=O)N2CCC3(CC2)C[C@@H](OC(C)C)c2cc(F)ccc2O3)nc1.[H][H].[H][H].
What is the InChIKey of [5-[[(2S)-butan-2-yl]amino]-2-pyridinyl]-[(4R)-6-fluoro-4-propan-2-yloxyspiro[3,4-dihydrochromene-2,4'-piperidine]-1'-yl]methanone;molecular hydrogen?
The InChIKey is FHBISVYLEHNCIU-CBBAIUNYSA-N. The full InChI is InChI=1S/C26H34FN3O3.2H2/c1-5-18(4)29-20-7-8-22(28-16-20)25(31)30-12-10-26(11-13-30)15-24(32-17(2)3)21-14-19(27)6-9-23(21)33-26;;/h6-9,14,16-18,24,29H,5,10-13,15H2,1-4H3;2*1H/t18-,24+;;/m0../s1.
What are the key properties of [5-[[(2S)-butan-2-yl]amino]-2-pyridinyl]-[(4R)-6-fluoro-4-propan-2-yloxyspiro[3,4-dihydrochromene-2,4'-piperidine]-1'-yl]methanone;molecular hydrogen?
[5-[[(2S)-butan-2-yl]amino]-2-pyridinyl]-[(4R)-6-fluoro-4-propan-2-yloxyspiro[3,4-dihydrochromene-2,4'-piperidine]-1'-yl]methanone;molecular hydrogen has a molecular weight of 459.61 g/mol, XLogP of 5.85, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[[(2S)-butan-2-yl]amino]-2-pyridinyl]-[(4R)-6-fluoro-4-propan-2-yloxyspiro[3,4-dihydrochromene-2,4'-piperidine]-1'-yl]methanone;molecular hydrogen is sourced from PubChem (CID 158029994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).