[6-[[3-(1,1-difluoroethyl)imidazo[1,2-a]pyrimidin-7-yl]methyl]-2-azaspiro[3.3]heptan-2-yl]-[(3R,4S)-3-methyl-4-(2-methylprop-2-enoxy)piperidin-1-yl]methanone

C26H35F2N5O2 — CID 170785003

IUPAC[6-[[3-(1,1-difluoroethyl)imidazo[1,2-a]pyrimidin-7-yl]methyl]-2-azaspiro[3.3]heptan-2-yl]-[(3R,4S)-3-methyl-4-(2-methylprop-2-enoxy)piperidin-1-yl]methanone
SMILESC=C(C)CO[C@H]1CCN(C(=O)N2CC3(CC(Cc4ccn5c(C(C)(F)F)cnc5n4)C3)C2)C[C@H]1C
InChIInChI=1S/C26H35F2N5O2/c1-17(2)14-35-21-6-7-31(13-18(21)3)24(34)32-15-26(16-32)10-19(11-26)9-20-5-8-33-22(25(4,27)28)12-29-23(33)30-20/h5,8,12,18-19,21H,1,6-7,9-11,13-16H2,2-4H3/t18-,21+/m1/s1
InChIKeyFDUCXDXMGMGPEQ-NQIIRXRSSA-N
MW487.60 g/mol
LogP4.52
Rot. Bonds6

About [6-[[3-(1,1-difluoroethyl)imidazo[1,2-a]pyrimidin-7-yl]methyl]-2-azaspiro[3.3]heptan-2-yl]-[(3R,4S)-3-methyl-4-(2-methylprop-2-enoxy)piperidin-1-yl]methanone

[6-[[3-(1,1-difluoroethyl)imidazo[1,2-a]pyrimidin-7-yl]methyl]-2-azaspiro[3.3]heptan-2-yl]-[(3R,4S)-3-methyl-4-(2-methylprop-2-enoxy)piperidin-1-yl]methanone (PubChem CID 170785003) has the molecular formula C26H35F2N5O2 and a molecular weight of 487.60 g/mol. Its IUPAC name is [6-[[3-(1,1-difluoroethyl)imidazo[1,2-a]pyrimidin-7-yl]methyl]-2-azaspiro[3.3]heptan-2-yl]-[(3R,4S)-3-methyl-4-(2-methylprop-2-enoxy)piperidin-1-yl]methanone.

Molecular Properties

Compound Name[6-[[3-(1,1-difluoroethyl)imidazo[1,2-a]pyrimidin-7-yl]methyl]-2-azaspiro[3.3]heptan-2-yl]-[(3R,4S)-3-methyl-4-(2-methylprop-2-enoxy)piperidin-1-yl]methanone
PubChem CID170785003
Molecular FormulaC26H35F2N5O2
Molecular Weight487.60 g/mol
Exact Mass487.28
IUPAC Name[6-[[3-(1,1-difluoroethyl)imidazo[1,2-a]pyrimidin-7-yl]methyl]-2-azaspiro[3.3]heptan-2-yl]-[(3R,4S)-3-methyl-4-(2-methylprop-2-enoxy)piperidin-1-yl]methanone
SMILESC=C(C)CO[C@H]1CCN(C(=O)N2CC3(CC(Cc4ccn5c(C(C)(F)F)cnc5n4)C3)C2)C[C@H]1C
InChIInChI=1S/C26H35F2N5O2/c1-17(2)14-35-21-6-7-31(13-18(21)3)24(34)32-15-26(16-32)10-19(11-26)9-20-5-8-33-22(25(4,27)28)12-29-23(33)30-20/h5,8,12,18-19,21H,1,6-7,9-11,13-16H2,2-4H3/t18-,21+/m1/s1
InChIKeyFDUCXDXMGMGPEQ-NQIIRXRSSA-N
XLogP4.52
TPSA62.97 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.60
LogP ≤ 54.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze [6-[[3-(1,1-difluoroethyl)imidazo[1,2-a]pyrimidin-7-yl]methyl]-2-azaspiro[3.3]heptan-2-yl]-[(3R,4S)-3-methyl-4-(2-methylprop-2-enoxy)piperidin-1-yl]methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [6-[[3-(1,1-difluoroethyl)imidazo[1,2-a]pyrimidin-7-yl]methyl]-2-azaspiro[3.3]heptan-2-yl]-[(3R,4S)-3-methyl-4-(2-methylprop-2-enoxy)piperidin-1-yl]methanone?
The IUPAC name of [6-[[3-(1,1-difluoroethyl)imidazo[1,2-a]pyrimidin-7-yl]methyl]-2-azaspiro[3.3]heptan-2-yl]-[(3R,4S)-3-methyl-4-(2-methylprop-2-enoxy)piperidin-1-yl]methanone (CID 170785003) is [6-[[3-(1,1-difluoroethyl)imidazo[1,2-a]pyrimidin-7-yl]methyl]-2-azaspiro[3.3]heptan-2-yl]-[(3R,4S)-3-methyl-4-(2-methylprop-2-enoxy)piperidin-1-yl]methanone.
What is the SMILES notation for [6-[[3-(1,1-difluoroethyl)imidazo[1,2-a]pyrimidin-7-yl]methyl]-2-azaspiro[3.3]heptan-2-yl]-[(3R,4S)-3-methyl-4-(2-methylprop-2-enoxy)piperidin-1-yl]methanone?
The canonical SMILES for [6-[[3-(1,1-difluoroethyl)imidazo[1,2-a]pyrimidin-7-yl]methyl]-2-azaspiro[3.3]heptan-2-yl]-[(3R,4S)-3-methyl-4-(2-methylprop-2-enoxy)piperidin-1-yl]methanone is C=C(C)CO[C@H]1CCN(C(=O)N2CC3(CC(Cc4ccn5c(C(C)(F)F)cnc5n4)C3)C2)C[C@H]1C.
What is the InChIKey of [6-[[3-(1,1-difluoroethyl)imidazo[1,2-a]pyrimidin-7-yl]methyl]-2-azaspiro[3.3]heptan-2-yl]-[(3R,4S)-3-methyl-4-(2-methylprop-2-enoxy)piperidin-1-yl]methanone?
The InChIKey is FDUCXDXMGMGPEQ-NQIIRXRSSA-N. The full InChI is InChI=1S/C26H35F2N5O2/c1-17(2)14-35-21-6-7-31(13-18(21)3)24(34)32-15-26(16-32)10-19(11-26)9-20-5-8-33-22(25(4,27)28)12-29-23(33)30-20/h5,8,12,18-19,21H,1,6-7,9-11,13-16H2,2-4H3/t18-,21+/m1/s1.
What are the key properties of [6-[[3-(1,1-difluoroethyl)imidazo[1,2-a]pyrimidin-7-yl]methyl]-2-azaspiro[3.3]heptan-2-yl]-[(3R,4S)-3-methyl-4-(2-methylprop-2-enoxy)piperidin-1-yl]methanone?
[6-[[3-(1,1-difluoroethyl)imidazo[1,2-a]pyrimidin-7-yl]methyl]-2-azaspiro[3.3]heptan-2-yl]-[(3R,4S)-3-methyl-4-(2-methylprop-2-enoxy)piperidin-1-yl]methanone has a molecular weight of 487.60 g/mol, XLogP of 4.52, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[[3-(1,1-difluoroethyl)imidazo[1,2-a]pyrimidin-7-yl]methyl]-2-azaspiro[3.3]heptan-2-yl]-[(3R,4S)-3-methyl-4-(2-methylprop-2-enoxy)piperidin-1-yl]methanone is sourced from PubChem (CID 170785003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).