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

C29H40F2N6O3 — CID 174070894

IUPAC(6R)-4-[amino-[4-(4,7-diazaspiro[2.5]octan-7-yl)-5-fluoro-6-[(1S)-1-[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]ethoxy]pyrimidin-2-yl]methylidene]spiro[5.5]undecane-5,11-dione
SMILESC[C@H](Oc1nc(C(N)=C2CCC[C@@]3(CCCCC3=O)C2=O)nc(N2CCNC3(CC3)C2)c1F)[C@@H]1C[C@@H](F)CN1C
InChIInChI=1S/C29H40F2N6O3/c1-17(20-14-18(30)15-36(20)2)40-27-22(31)26(37-13-12-33-28(16-37)10-11-28)34-25(35-27)23(32)19-6-5-9-29(24(19)39)8-4-3-7-21(29)38/h17-18,20,33H,3-16,32H2,1-2H3/t17-,18+,20-,29+/m0/s1
InChIKeySKLSTTDITAAUIL-LXSHXPPYSA-N
MW558.67 g/mol
LogP2.92
Rot. Bonds5

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

(6R)-4-[amino-[4-(4,7-diazaspiro[2.5]octan-7-yl)-5-fluoro-6-[(1S)-1-[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]ethoxy]pyrimidin-2-yl]methylidene]spiro[5.5]undecane-5,11-dione (PubChem CID 174070894) has the molecular formula C29H40F2N6O3 and a molecular weight of 558.67 g/mol. Its IUPAC name is (6R)-4-[amino-[4-(4,7-diazaspiro[2.5]octan-7-yl)-5-fluoro-6-[(1S)-1-[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]ethoxy]pyrimidin-2-yl]methylidene]spiro[5.5]undecane-5,11-dione.

Molecular Properties

Compound Name(6R)-4-[amino-[4-(4,7-diazaspiro[2.5]octan-7-yl)-5-fluoro-6-[(1S)-1-[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]ethoxy]pyrimidin-2-yl]methylidene]spiro[5.5]undecane-5,11-dione
PubChem CID174070894
Molecular FormulaC29H40F2N6O3
Molecular Weight558.67 g/mol
Exact Mass558.31
IUPAC Name(6R)-4-[amino-[4-(4,7-diazaspiro[2.5]octan-7-yl)-5-fluoro-6-[(1S)-1-[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]ethoxy]pyrimidin-2-yl]methylidene]spiro[5.5]undecane-5,11-dione
SMILESC[C@H](Oc1nc(C(N)=C2CCC[C@@]3(CCCCC3=O)C2=O)nc(N2CCNC3(CC3)C2)c1F)[C@@H]1C[C@@H](F)CN1C
InChIInChI=1S/C29H40F2N6O3/c1-17(20-14-18(30)15-36(20)2)40-27-22(31)26(37-13-12-33-28(16-37)10-11-28)34-25(35-27)23(32)19-6-5-9-29(24(19)39)8-4-3-7-21(29)38/h17-18,20,33H,3-16,32H2,1-2H3/t17-,18+,20-,29+/m0/s1
InChIKeySKLSTTDITAAUIL-LXSHXPPYSA-N
XLogP2.92
TPSA113.68 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500558.67
LogP ≤ 52.92
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-[4-(4,7-diazaspiro[2.5]octan-7-yl)-5-fluoro-6-[(1S)-1-[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]ethoxy]pyrimidin-2-yl]methylidene]spiro[5.5]undecane-5,11-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (6R)-4-[amino-[4-(4,7-diazaspiro[2.5]octan-7-yl)-5-fluoro-6-[(1S)-1-[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]ethoxy]pyrimidin-2-yl]methylidene]spiro[5.5]undecane-5,11-dione?
The IUPAC name of (6R)-4-[amino-[4-(4,7-diazaspiro[2.5]octan-7-yl)-5-fluoro-6-[(1S)-1-[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]ethoxy]pyrimidin-2-yl]methylidene]spiro[5.5]undecane-5,11-dione (CID 174070894) is (6R)-4-[amino-[4-(4,7-diazaspiro[2.5]octan-7-yl)-5-fluoro-6-[(1S)-1-[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]ethoxy]pyrimidin-2-yl]methylidene]spiro[5.5]undecane-5,11-dione.
What is the SMILES notation for (6R)-4-[amino-[4-(4,7-diazaspiro[2.5]octan-7-yl)-5-fluoro-6-[(1S)-1-[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]ethoxy]pyrimidin-2-yl]methylidene]spiro[5.5]undecane-5,11-dione?
The canonical SMILES for (6R)-4-[amino-[4-(4,7-diazaspiro[2.5]octan-7-yl)-5-fluoro-6-[(1S)-1-[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]ethoxy]pyrimidin-2-yl]methylidene]spiro[5.5]undecane-5,11-dione is C[C@H](Oc1nc(C(N)=C2CCC[C@@]3(CCCCC3=O)C2=O)nc(N2CCNC3(CC3)C2)c1F)[C@@H]1C[C@@H](F)CN1C.
What is the InChIKey of (6R)-4-[amino-[4-(4,7-diazaspiro[2.5]octan-7-yl)-5-fluoro-6-[(1S)-1-[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]ethoxy]pyrimidin-2-yl]methylidene]spiro[5.5]undecane-5,11-dione?
The InChIKey is SKLSTTDITAAUIL-LXSHXPPYSA-N. The full InChI is InChI=1S/C29H40F2N6O3/c1-17(20-14-18(30)15-36(20)2)40-27-22(31)26(37-13-12-33-28(16-37)10-11-28)34-25(35-27)23(32)19-6-5-9-29(24(19)39)8-4-3-7-21(29)38/h17-18,20,33H,3-16,32H2,1-2H3/t17-,18+,20-,29+/m0/s1.
What are the key properties of (6R)-4-[amino-[4-(4,7-diazaspiro[2.5]octan-7-yl)-5-fluoro-6-[(1S)-1-[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]ethoxy]pyrimidin-2-yl]methylidene]spiro[5.5]undecane-5,11-dione?
(6R)-4-[amino-[4-(4,7-diazaspiro[2.5]octan-7-yl)-5-fluoro-6-[(1S)-1-[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]ethoxy]pyrimidin-2-yl]methylidene]spiro[5.5]undecane-5,11-dione has a molecular weight of 558.67 g/mol, XLogP of 2.92, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (6R)-4-[amino-[4-(4,7-diazaspiro[2.5]octan-7-yl)-5-fluoro-6-[(1S)-1-[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]ethoxy]pyrimidin-2-yl]methylidene]spiro[5.5]undecane-5,11-dione is sourced from PubChem (CID 174070894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).