(4R,5S)-4-(4-fluorophenyl)-2-[3-(pyrimidin-2-ylamino)benzoyl]-2,6-diazaspiro[4.5]decan-7-one

C25H24FN5O2 — CID 110151655

IUPAC(4R,5S)-4-(4-fluorophenyl)-2-[3-(pyrimidin-2-ylamino)benzoyl]-2,6-diazaspiro[4.5]decan-7-one
SMILESO=C1CCC[C@]2(CN(C(=O)c3cccc(Nc4ncccn4)c3)C[C@H]2c2ccc(F)cc2)N1
InChIInChI=1S/C25H24FN5O2/c26-19-9-7-17(8-10-19)21-15-31(16-25(21)11-2-6-22(32)30-25)23(33)18-4-1-5-20(14-18)29-24-27-12-3-13-28-24/h1,3-5,7-10,12-14,21H,2,6,11,15-16H2,(H,30,32)(H,27,28,29)/t21-,25+/m0/s1
InChIKeySMFFBFPFYJKAHB-SQJMNOBHSA-N
MW445.50 g/mol
LogP3.64
Rot. Bonds4

About (4R,5S)-4-(4-fluorophenyl)-2-[3-(pyrimidin-2-ylamino)benzoyl]-2,6-diazaspiro[4.5]decan-7-one

(4R,5S)-4-(4-fluorophenyl)-2-[3-(pyrimidin-2-ylamino)benzoyl]-2,6-diazaspiro[4.5]decan-7-one (PubChem CID 110151655) has the molecular formula C25H24FN5O2 and a molecular weight of 445.50 g/mol. Its IUPAC name is (4R,5S)-4-(4-fluorophenyl)-2-[3-(pyrimidin-2-ylamino)benzoyl]-2,6-diazaspiro[4.5]decan-7-one.

Molecular Properties

Compound Name(4R,5S)-4-(4-fluorophenyl)-2-[3-(pyrimidin-2-ylamino)benzoyl]-2,6-diazaspiro[4.5]decan-7-one
PubChem CID110151655
Molecular FormulaC25H24FN5O2
Molecular Weight445.50 g/mol
Exact Mass445.19
IUPAC Name(4R,5S)-4-(4-fluorophenyl)-2-[3-(pyrimidin-2-ylamino)benzoyl]-2,6-diazaspiro[4.5]decan-7-one
SMILESO=C1CCC[C@]2(CN(C(=O)c3cccc(Nc4ncccn4)c3)C[C@H]2c2ccc(F)cc2)N1
InChIInChI=1S/C25H24FN5O2/c26-19-9-7-17(8-10-19)21-15-31(16-25(21)11-2-6-22(32)30-25)23(33)18-4-1-5-20(14-18)29-24-27-12-3-13-28-24/h1,3-5,7-10,12-14,21H,2,6,11,15-16H2,(H,30,32)(H,27,28,29)/t21-,25+/m0/s1
InChIKeySMFFBFPFYJKAHB-SQJMNOBHSA-N
XLogP3.64
TPSA87.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.50
LogP ≤ 53.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (4R,5S)-4-(4-fluorophenyl)-2-[3-(pyrimidin-2-ylamino)benzoyl]-2,6-diazaspiro[4.5]decan-7-one?
The IUPAC name of (4R,5S)-4-(4-fluorophenyl)-2-[3-(pyrimidin-2-ylamino)benzoyl]-2,6-diazaspiro[4.5]decan-7-one (CID 110151655) is (4R,5S)-4-(4-fluorophenyl)-2-[3-(pyrimidin-2-ylamino)benzoyl]-2,6-diazaspiro[4.5]decan-7-one.
What is the SMILES notation for (4R,5S)-4-(4-fluorophenyl)-2-[3-(pyrimidin-2-ylamino)benzoyl]-2,6-diazaspiro[4.5]decan-7-one?
The canonical SMILES for (4R,5S)-4-(4-fluorophenyl)-2-[3-(pyrimidin-2-ylamino)benzoyl]-2,6-diazaspiro[4.5]decan-7-one is O=C1CCC[C@]2(CN(C(=O)c3cccc(Nc4ncccn4)c3)C[C@H]2c2ccc(F)cc2)N1.
What is the InChIKey of (4R,5S)-4-(4-fluorophenyl)-2-[3-(pyrimidin-2-ylamino)benzoyl]-2,6-diazaspiro[4.5]decan-7-one?
The InChIKey is SMFFBFPFYJKAHB-SQJMNOBHSA-N. The full InChI is InChI=1S/C25H24FN5O2/c26-19-9-7-17(8-10-19)21-15-31(16-25(21)11-2-6-22(32)30-25)23(33)18-4-1-5-20(14-18)29-24-27-12-3-13-28-24/h1,3-5,7-10,12-14,21H,2,6,11,15-16H2,(H,30,32)(H,27,28,29)/t21-,25+/m0/s1.
What are the key properties of (4R,5S)-4-(4-fluorophenyl)-2-[3-(pyrimidin-2-ylamino)benzoyl]-2,6-diazaspiro[4.5]decan-7-one?
(4R,5S)-4-(4-fluorophenyl)-2-[3-(pyrimidin-2-ylamino)benzoyl]-2,6-diazaspiro[4.5]decan-7-one has a molecular weight of 445.50 g/mol, XLogP of 3.64, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5S)-4-(4-fluorophenyl)-2-[3-(pyrimidin-2-ylamino)benzoyl]-2,6-diazaspiro[4.5]decan-7-one is sourced from PubChem (CID 110151655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).