(6R)-4-[amino-[5-fluoro-4-[(1S)-1-[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]ethoxy]-6-[(5R)-5-methyl-4,7-diazaspiro[2.5]octan-7-yl]pyrimidin-2-yl]methylidene]spiro[5.5]undecane-5,11-dione

C30H42F2N6O3 — CID 174070901

IUPAC(6R)-4-[amino-[5-fluoro-4-[(1S)-1-[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]ethoxy]-6-[(5R)-5-methyl-4,7-diazaspiro[2.5]octan-7-yl]pyrimidin-2-yl]methylidene]spiro[5.5]undecane-5,11-dione
SMILESC[C@@H]1CN(c2nc(C(N)=C3CCC[C@@]4(CCCCC4=O)C3=O)nc(O[C@@H](C)[C@@H]3C[C@@H](F)CN3C)c2F)CC2(CC2)N1
InChIInChI=1S/C30H42F2N6O3/c1-17-14-38(16-29(36-17)11-12-29)27-23(32)28(41-18(2)21-13-19(31)15-37(21)3)35-26(34-27)24(33)20-7-6-10-30(25(20)40)9-5-4-8-22(30)39/h17-19,21,36H,4-16,33H2,1-3H3/t17-,18+,19-,21+,30-/m1/s1
InChIKeyJENNMMOQYPUJII-OTQVMHEKSA-N
MW572.70 g/mol
LogP3.31
Rot. Bonds5

About (6R)-4-[amino-[5-fluoro-4-[(1S)-1-[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]ethoxy]-6-[(5R)-5-methyl-4,7-diazaspiro[2.5]octan-7-yl]pyrimidin-2-yl]methylidene]spiro[5.5]undecane-5,11-dione

(6R)-4-[amino-[5-fluoro-4-[(1S)-1-[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]ethoxy]-6-[(5R)-5-methyl-4,7-diazaspiro[2.5]octan-7-yl]pyrimidin-2-yl]methylidene]spiro[5.5]undecane-5,11-dione (PubChem CID 174070901) has the molecular formula C30H42F2N6O3 and a molecular weight of 572.70 g/mol. Its IUPAC name is (6R)-4-[amino-[5-fluoro-4-[(1S)-1-[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]ethoxy]-6-[(5R)-5-methyl-4,7-diazaspiro[2.5]octan-7-yl]pyrimidin-2-yl]methylidene]spiro[5.5]undecane-5,11-dione.

Molecular Properties

Compound Name(6R)-4-[amino-[5-fluoro-4-[(1S)-1-[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]ethoxy]-6-[(5R)-5-methyl-4,7-diazaspiro[2.5]octan-7-yl]pyrimidin-2-yl]methylidene]spiro[5.5]undecane-5,11-dione
PubChem CID174070901
Molecular FormulaC30H42F2N6O3
Molecular Weight572.70 g/mol
Exact Mass572.33
IUPAC Name(6R)-4-[amino-[5-fluoro-4-[(1S)-1-[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]ethoxy]-6-[(5R)-5-methyl-4,7-diazaspiro[2.5]octan-7-yl]pyrimidin-2-yl]methylidene]spiro[5.5]undecane-5,11-dione
SMILESC[C@@H]1CN(c2nc(C(N)=C3CCC[C@@]4(CCCCC4=O)C3=O)nc(O[C@@H](C)[C@@H]3C[C@@H](F)CN3C)c2F)CC2(CC2)N1
InChIInChI=1S/C30H42F2N6O3/c1-17-14-38(16-29(36-17)11-12-29)27-23(32)28(41-18(2)21-13-19(31)15-37(21)3)35-26(34-27)24(33)20-7-6-10-30(25(20)40)9-5-4-8-22(30)39/h17-19,21,36H,4-16,33H2,1-3H3/t17-,18+,19-,21+,30-/m1/s1
InChIKeyJENNMMOQYPUJII-OTQVMHEKSA-N
XLogP3.31
TPSA113.68 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500572.70
LogP ≤ 53.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (6R)-4-[amino-[5-fluoro-4-[(1S)-1-[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]ethoxy]-6-[(5R)-5-methyl-4,7-diazaspiro[2.5]octan-7-yl]pyrimidin-2-yl]methylidene]spiro[5.5]undecane-5,11-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (6R)-4-[amino-[5-fluoro-4-[(1S)-1-[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]ethoxy]-6-[(5R)-5-methyl-4,7-diazaspiro[2.5]octan-7-yl]pyrimidin-2-yl]methylidene]spiro[5.5]undecane-5,11-dione?
The IUPAC name of (6R)-4-[amino-[5-fluoro-4-[(1S)-1-[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]ethoxy]-6-[(5R)-5-methyl-4,7-diazaspiro[2.5]octan-7-yl]pyrimidin-2-yl]methylidene]spiro[5.5]undecane-5,11-dione (CID 174070901) is (6R)-4-[amino-[5-fluoro-4-[(1S)-1-[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]ethoxy]-6-[(5R)-5-methyl-4,7-diazaspiro[2.5]octan-7-yl]pyrimidin-2-yl]methylidene]spiro[5.5]undecane-5,11-dione.
What is the SMILES notation for (6R)-4-[amino-[5-fluoro-4-[(1S)-1-[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]ethoxy]-6-[(5R)-5-methyl-4,7-diazaspiro[2.5]octan-7-yl]pyrimidin-2-yl]methylidene]spiro[5.5]undecane-5,11-dione?
The canonical SMILES for (6R)-4-[amino-[5-fluoro-4-[(1S)-1-[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]ethoxy]-6-[(5R)-5-methyl-4,7-diazaspiro[2.5]octan-7-yl]pyrimidin-2-yl]methylidene]spiro[5.5]undecane-5,11-dione is C[C@@H]1CN(c2nc(C(N)=C3CCC[C@@]4(CCCCC4=O)C3=O)nc(O[C@@H](C)[C@@H]3C[C@@H](F)CN3C)c2F)CC2(CC2)N1.
What is the InChIKey of (6R)-4-[amino-[5-fluoro-4-[(1S)-1-[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]ethoxy]-6-[(5R)-5-methyl-4,7-diazaspiro[2.5]octan-7-yl]pyrimidin-2-yl]methylidene]spiro[5.5]undecane-5,11-dione?
The InChIKey is JENNMMOQYPUJII-OTQVMHEKSA-N. The full InChI is InChI=1S/C30H42F2N6O3/c1-17-14-38(16-29(36-17)11-12-29)27-23(32)28(41-18(2)21-13-19(31)15-37(21)3)35-26(34-27)24(33)20-7-6-10-30(25(20)40)9-5-4-8-22(30)39/h17-19,21,36H,4-16,33H2,1-3H3/t17-,18+,19-,21+,30-/m1/s1.
What are the key properties of (6R)-4-[amino-[5-fluoro-4-[(1S)-1-[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]ethoxy]-6-[(5R)-5-methyl-4,7-diazaspiro[2.5]octan-7-yl]pyrimidin-2-yl]methylidene]spiro[5.5]undecane-5,11-dione?
(6R)-4-[amino-[5-fluoro-4-[(1S)-1-[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]ethoxy]-6-[(5R)-5-methyl-4,7-diazaspiro[2.5]octan-7-yl]pyrimidin-2-yl]methylidene]spiro[5.5]undecane-5,11-dione has a molecular weight of 572.70 g/mol, XLogP of 3.31, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (6R)-4-[amino-[5-fluoro-4-[(1S)-1-[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]ethoxy]-6-[(5R)-5-methyl-4,7-diazaspiro[2.5]octan-7-yl]pyrimidin-2-yl]methylidene]spiro[5.5]undecane-5,11-dione is sourced from PubChem (CID 174070901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).