5-fluoro-2-[4-[2-[(1S,3S,4S,5S)-5-fluoro-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

C30H38F2N6O3 — CID 146565070

IUPAC5-fluoro-2-[4-[2-[(1S,3S,4S,5S)-5-fluoro-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
SMILESCC(C)N(C(=O)c1cc(F)ccc1Oc1cncnc1N1CC2(CN(C(=O)[C@H]3N[C@H]4CC[C@@H]3[C@@H](F)C4)C2)C1)C(C)C
InChIInChI=1S/C30H38F2N6O3/c1-17(2)38(18(3)4)28(39)22-9-19(31)5-8-24(22)41-25-11-33-16-34-27(25)36-12-30(13-36)14-37(15-30)29(40)26-21-7-6-20(35-26)10-23(21)32/h5,8-9,11,16-18,20-21,23,26,35H,6-7,10,12-15H2,1-4H3/t20-,21+,23-,26-/m0/s1
InChIKeyYXWSLUCADSTEFL-HPJLMOCUSA-N
MW568.67 g/mol
LogP3.79
Rot. Bonds7

About 5-fluoro-2-[4-[2-[(1S,3S,4S,5S)-5-fluoro-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,4S,5S)-5-fluoro-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 146565070) has the molecular formula C30H38F2N6O3 and a molecular weight of 568.67 g/mol. Its IUPAC name is 5-fluoro-2-[4-[2-[(1S,3S,4S,5S)-5-fluoro-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,4S,5S)-5-fluoro-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 CID146565070
Molecular FormulaC30H38F2N6O3
Molecular Weight568.67 g/mol
Exact Mass568.30
IUPAC Name5-fluoro-2-[4-[2-[(1S,3S,4S,5S)-5-fluoro-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
SMILESCC(C)N(C(=O)c1cc(F)ccc1Oc1cncnc1N1CC2(CN(C(=O)[C@H]3N[C@H]4CC[C@@H]3[C@@H](F)C4)C2)C1)C(C)C
InChIInChI=1S/C30H38F2N6O3/c1-17(2)38(18(3)4)28(39)22-9-19(31)5-8-24(22)41-25-11-33-16-34-27(25)36-12-30(13-36)14-37(15-30)29(40)26-21-7-6-20(35-26)10-23(21)32/h5,8-9,11,16-18,20-21,23,26,35H,6-7,10,12-15H2,1-4H3/t20-,21+,23-,26-/m0/s1
InChIKeyYXWSLUCADSTEFL-HPJLMOCUSA-N
XLogP3.79
TPSA90.90 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500568.67
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 5-fluoro-2-[4-[2-[(1S,3S,4S,5S)-5-fluoro-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,4S,5S)-5-fluoro-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,4S,5S)-5-fluoro-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 146565070) is 5-fluoro-2-[4-[2-[(1S,3S,4S,5S)-5-fluoro-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,4S,5S)-5-fluoro-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,4S,5S)-5-fluoro-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 CC(C)N(C(=O)c1cc(F)ccc1Oc1cncnc1N1CC2(CN(C(=O)[C@H]3N[C@H]4CC[C@@H]3[C@@H](F)C4)C2)C1)C(C)C.
What is the InChIKey of 5-fluoro-2-[4-[2-[(1S,3S,4S,5S)-5-fluoro-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 YXWSLUCADSTEFL-HPJLMOCUSA-N. The full InChI is InChI=1S/C30H38F2N6O3/c1-17(2)38(18(3)4)28(39)22-9-19(31)5-8-24(22)41-25-11-33-16-34-27(25)36-12-30(13-36)14-37(15-30)29(40)26-21-7-6-20(35-26)10-23(21)32/h5,8-9,11,16-18,20-21,23,26,35H,6-7,10,12-15H2,1-4H3/t20-,21+,23-,26-/m0/s1.
What are the key properties of 5-fluoro-2-[4-[2-[(1S,3S,4S,5S)-5-fluoro-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,4S,5S)-5-fluoro-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 568.67 g/mol, XLogP of 3.79, 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,4S,5S)-5-fluoro-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 146565070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).