5-fluoro-2-[4-[2-[(1S,3S,4R)-6-methylidene-2-azabicyclo[2.2.2]octane-3-carbonyl]-2,6-diazaspiro[3.3]heptan-6-yl]pyrimidin-5-yl]oxy-N,N-di(propan-2-yl)benzamide

C31H39FN6O3 — CID 146565044

IUPAC5-fluoro-2-[4-[2-[(1S,3S,4R)-6-methylidene-2-azabicyclo[2.2.2]octane-3-carbonyl]-2,6-diazaspiro[3.3]heptan-6-yl]pyrimidin-5-yl]oxy-N,N-di(propan-2-yl)benzamide
SMILESC=C1C[C@H]2CC[C@@H]1N[C@@H]2C(=O)N1CC2(C1)CN(c1ncncc1Oc1ccc(F)cc1C(=O)N(C(C)C)C(C)C)C2
InChIInChI=1S/C31H39FN6O3/c1-18(2)38(19(3)4)29(39)23-11-22(32)7-9-25(23)41-26-12-33-17-34-28(26)36-13-31(14-36)15-37(16-31)30(40)27-21-6-8-24(35-27)20(5)10-21/h7,9,11-12,17-19,21,24,27,35H,5-6,8,10,13-16H2,1-4H3/t21-,24+,27+/m1/s1
InChIKeyULYNNDWGUHSVCE-QURRFSBHSA-N
MW562.69 g/mol
LogP4.01
Rot. Bonds7

About 5-fluoro-2-[4-[2-[(1S,3S,4R)-6-methylidene-2-azabicyclo[2.2.2]octane-3-carbonyl]-2,6-diazaspiro[3.3]heptan-6-yl]pyrimidin-5-yl]oxy-N,N-di(propan-2-yl)benzamide

5-fluoro-2-[4-[2-[(1S,3S,4R)-6-methylidene-2-azabicyclo[2.2.2]octane-3-carbonyl]-2,6-diazaspiro[3.3]heptan-6-yl]pyrimidin-5-yl]oxy-N,N-di(propan-2-yl)benzamide (PubChem CID 146565044) has the molecular formula C31H39FN6O3 and a molecular weight of 562.69 g/mol. Its IUPAC name is 5-fluoro-2-[4-[2-[(1S,3S,4R)-6-methylidene-2-azabicyclo[2.2.2]octane-3-carbonyl]-2,6-diazaspiro[3.3]heptan-6-yl]pyrimidin-5-yl]oxy-N,N-di(propan-2-yl)benzamide.

Molecular Properties

Compound Name5-fluoro-2-[4-[2-[(1S,3S,4R)-6-methylidene-2-azabicyclo[2.2.2]octane-3-carbonyl]-2,6-diazaspiro[3.3]heptan-6-yl]pyrimidin-5-yl]oxy-N,N-di(propan-2-yl)benzamide
PubChem CID146565044
Molecular FormulaC31H39FN6O3
Molecular Weight562.69 g/mol
Exact Mass562.31
IUPAC Name5-fluoro-2-[4-[2-[(1S,3S,4R)-6-methylidene-2-azabicyclo[2.2.2]octane-3-carbonyl]-2,6-diazaspiro[3.3]heptan-6-yl]pyrimidin-5-yl]oxy-N,N-di(propan-2-yl)benzamide
SMILESC=C1C[C@H]2CC[C@@H]1N[C@@H]2C(=O)N1CC2(C1)CN(c1ncncc1Oc1ccc(F)cc1C(=O)N(C(C)C)C(C)C)C2
InChIInChI=1S/C31H39FN6O3/c1-18(2)38(19(3)4)29(39)23-11-22(32)7-9-25(23)41-26-12-33-17-34-28(26)36-13-31(14-36)15-37(16-31)30(40)27-21-6-8-24(35-27)20(5)10-21/h7,9,11-12,17-19,21,24,27,35H,5-6,8,10,13-16H2,1-4H3/t21-,24+,27+/m1/s1
InChIKeyULYNNDWGUHSVCE-QURRFSBHSA-N
XLogP4.01
TPSA90.90 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500562.69
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 5-fluoro-2-[4-[2-[(1S,3S,4R)-6-methylidene-2-azabicyclo[2.2.2]octane-3-carbonyl]-2,6-diazaspiro[3.3]heptan-6-yl]pyrimidin-5-yl]oxy-N,N-di(propan-2-yl)benzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-fluoro-2-[4-[2-[(1S,3S,4R)-6-methylidene-2-azabicyclo[2.2.2]octane-3-carbonyl]-2,6-diazaspiro[3.3]heptan-6-yl]pyrimidin-5-yl]oxy-N,N-di(propan-2-yl)benzamide?
The IUPAC name of 5-fluoro-2-[4-[2-[(1S,3S,4R)-6-methylidene-2-azabicyclo[2.2.2]octane-3-carbonyl]-2,6-diazaspiro[3.3]heptan-6-yl]pyrimidin-5-yl]oxy-N,N-di(propan-2-yl)benzamide (CID 146565044) is 5-fluoro-2-[4-[2-[(1S,3S,4R)-6-methylidene-2-azabicyclo[2.2.2]octane-3-carbonyl]-2,6-diazaspiro[3.3]heptan-6-yl]pyrimidin-5-yl]oxy-N,N-di(propan-2-yl)benzamide.
What is the SMILES notation for 5-fluoro-2-[4-[2-[(1S,3S,4R)-6-methylidene-2-azabicyclo[2.2.2]octane-3-carbonyl]-2,6-diazaspiro[3.3]heptan-6-yl]pyrimidin-5-yl]oxy-N,N-di(propan-2-yl)benzamide?
The canonical SMILES for 5-fluoro-2-[4-[2-[(1S,3S,4R)-6-methylidene-2-azabicyclo[2.2.2]octane-3-carbonyl]-2,6-diazaspiro[3.3]heptan-6-yl]pyrimidin-5-yl]oxy-N,N-di(propan-2-yl)benzamide is C=C1C[C@H]2CC[C@@H]1N[C@@H]2C(=O)N1CC2(C1)CN(c1ncncc1Oc1ccc(F)cc1C(=O)N(C(C)C)C(C)C)C2.
What is the InChIKey of 5-fluoro-2-[4-[2-[(1S,3S,4R)-6-methylidene-2-azabicyclo[2.2.2]octane-3-carbonyl]-2,6-diazaspiro[3.3]heptan-6-yl]pyrimidin-5-yl]oxy-N,N-di(propan-2-yl)benzamide?
The InChIKey is ULYNNDWGUHSVCE-QURRFSBHSA-N. The full InChI is InChI=1S/C31H39FN6O3/c1-18(2)38(19(3)4)29(39)23-11-22(32)7-9-25(23)41-26-12-33-17-34-28(26)36-13-31(14-36)15-37(16-31)30(40)27-21-6-8-24(35-27)20(5)10-21/h7,9,11-12,17-19,21,24,27,35H,5-6,8,10,13-16H2,1-4H3/t21-,24+,27+/m1/s1.
What are the key properties of 5-fluoro-2-[4-[2-[(1S,3S,4R)-6-methylidene-2-azabicyclo[2.2.2]octane-3-carbonyl]-2,6-diazaspiro[3.3]heptan-6-yl]pyrimidin-5-yl]oxy-N,N-di(propan-2-yl)benzamide?
5-fluoro-2-[4-[2-[(1S,3S,4R)-6-methylidene-2-azabicyclo[2.2.2]octane-3-carbonyl]-2,6-diazaspiro[3.3]heptan-6-yl]pyrimidin-5-yl]oxy-N,N-di(propan-2-yl)benzamide has a molecular weight of 562.69 g/mol, XLogP of 4.01, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-2-[4-[2-[(1S,3S,4R)-6-methylidene-2-azabicyclo[2.2.2]octane-3-carbonyl]-2,6-diazaspiro[3.3]heptan-6-yl]pyrimidin-5-yl]oxy-N,N-di(propan-2-yl)benzamide is sourced from PubChem (CID 146565044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).