tert-butyl (1S,3R,4R,6S)-6-(cyclopropylmethyl)-3-[2-[5-[2-[di(propan-2-yl)carbamoyl]-4-fluorophenoxy]pyrimidin-4-yl]-2,7-diazaspiro[3.5]nonane-7-carbonyl]-2-azabicyclo[2.2.2]octane-2-carboxylate

C41H57FN6O5 — CID 175735948

IUPACtert-butyl (1S,3R,4R,6S)-6-(cyclopropylmethyl)-3-[2-[5-[2-[di(propan-2-yl)carbamoyl]-4-fluorophenoxy]pyrimidin-4-yl]-2,7-diazaspiro[3.5]nonane-7-carbonyl]-2-azabicyclo[2.2.2]octane-2-carboxylate
SMILESCC(C)N(C(=O)c1cc(F)ccc1Oc1cncnc1N1CC2(CCN(C(=O)[C@H]3[C@@H]4CC[C@@H]([C@@H](CC5CC5)C4)N3C(=O)OC(C)(C)C)CC2)C1)C(C)C
InChIInChI=1S/C41H57FN6O5/c1-25(2)47(26(3)4)37(49)31-20-30(42)11-13-33(31)52-34-21-43-24-44-36(34)46-22-41(23-46)14-16-45(17-15-41)38(50)35-28-10-12-32(29(19-28)18-27-8-9-27)48(35)39(51)53-40(5,6)7/h11,13,20-21,24-29,32,35H,8-10,12,14-19,22-23H2,1-7H3/t28-,29+,32+,35-/m1/s1
InChIKeyHIBPKOLRZAMYBB-FESABESSSA-N
MW732.94 g/mol
LogP7.30
Rot. Bonds9

About tert-butyl (1S,3R,4R,6S)-6-(cyclopropylmethyl)-3-[2-[5-[2-[di(propan-2-yl)carbamoyl]-4-fluorophenoxy]pyrimidin-4-yl]-2,7-diazaspiro[3.5]nonane-7-carbonyl]-2-azabicyclo[2.2.2]octane-2-carboxylate

tert-butyl (1S,3R,4R,6S)-6-(cyclopropylmethyl)-3-[2-[5-[2-[di(propan-2-yl)carbamoyl]-4-fluorophenoxy]pyrimidin-4-yl]-2,7-diazaspiro[3.5]nonane-7-carbonyl]-2-azabicyclo[2.2.2]octane-2-carboxylate (PubChem CID 175735948) has the molecular formula C41H57FN6O5 and a molecular weight of 732.94 g/mol. Its IUPAC name is tert-butyl (1S,3R,4R,6S)-6-(cyclopropylmethyl)-3-[2-[5-[2-[di(propan-2-yl)carbamoyl]-4-fluorophenoxy]pyrimidin-4-yl]-2,7-diazaspiro[3.5]nonane-7-carbonyl]-2-azabicyclo[2.2.2]octane-2-carboxylate.

Molecular Properties

Compound Nametert-butyl (1S,3R,4R,6S)-6-(cyclopropylmethyl)-3-[2-[5-[2-[di(propan-2-yl)carbamoyl]-4-fluorophenoxy]pyrimidin-4-yl]-2,7-diazaspiro[3.5]nonane-7-carbonyl]-2-azabicyclo[2.2.2]octane-2-carboxylate
PubChem CID175735948
Molecular FormulaC41H57FN6O5
Molecular Weight732.94 g/mol
Exact Mass732.44
IUPAC Nametert-butyl (1S,3R,4R,6S)-6-(cyclopropylmethyl)-3-[2-[5-[2-[di(propan-2-yl)carbamoyl]-4-fluorophenoxy]pyrimidin-4-yl]-2,7-diazaspiro[3.5]nonane-7-carbonyl]-2-azabicyclo[2.2.2]octane-2-carboxylate
SMILESCC(C)N(C(=O)c1cc(F)ccc1Oc1cncnc1N1CC2(CCN(C(=O)[C@H]3[C@@H]4CC[C@@H]([C@@H](CC5CC5)C4)N3C(=O)OC(C)(C)C)CC2)C1)C(C)C
InChIInChI=1S/C41H57FN6O5/c1-25(2)47(26(3)4)37(49)31-20-30(42)11-13-33(31)52-34-21-43-24-44-36(34)46-22-41(23-46)14-16-45(17-15-41)38(50)35-28-10-12-32(29(19-28)18-27-8-9-27)48(35)39(51)53-40(5,6)7/h11,13,20-21,24-29,32,35H,8-10,12,14-19,22-23H2,1-7H3/t28-,29+,32+,35-/m1/s1
InChIKeyHIBPKOLRZAMYBB-FESABESSSA-N
XLogP7.30
TPSA108.41 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500732.94
LogP ≤ 57.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze tert-butyl (1S,3R,4R,6S)-6-(cyclopropylmethyl)-3-[2-[5-[2-[di(propan-2-yl)carbamoyl]-4-fluorophenoxy]pyrimidin-4-yl]-2,7-diazaspiro[3.5]nonane-7-carbonyl]-2-azabicyclo[2.2.2]octane-2-carboxylate with MolForge

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Related Compounds

tert-butyl (1S,3S,4R)-3-[2-[5-[2-[di(propan-2-yl)carbamoyl]-4-fluorophenoxy]pyrimidin-4-yl]-2,7-diazaspiro[3.5]nonane-7-carbonyl]-5-methylidene-2-azabicyclo[2.2.2]octane-2-carboxylate
CID 174193092
2-[4-[7-[(1S,3S,4R,6R)-6-(cyclopropylmethyl)-2-azabicyclo[2.2.2]octane-3-carbonyl]-2,7-diazaspiro[3.5]nonan-2-yl]pyrimidin-5-yl]oxy-5-fluoro-N,N-di(propan-2-yl)benzamide;hydrochloride
CID 146565046
tert-butyl 2-[5-[4-fluoro-2-[2-hydroxyethyl(propan-2-yl)carbamoyl]phenoxy]pyrimidin-4-yl]-2,7-diazaspiro[3.5]nonane-7-carboxylate
CID 169225569
tert-butyl 7-[5-[4-fluoro-2-[propan-2-yl(propyl)carbamoyl]phenoxy]pyrimidin-4-yl]-2,7-diazaspiro[4.4]nonane-2-carboxylate
CID 158751580
5-fluoro-2-[4-[7-[(1S,3S,4R)-5-methylidene-2-azabicyclo[2.2.1]heptane-3-carbonyl]-2,7-diazaspiro[3.5]nonan-2-yl]pyrimidin-5-yl]oxy-N,N-di(propan-2-yl)benzamide
CID 146565019
2-[4-[7-[[1-(4-aminophenyl)sulfonylpiperidin-4-yl]methyl]-2,7-diazaspiro[3.5]nonan-2-yl]pyrimidin-5-yl]oxy-5-fluoro-N,N-di(propan-2-yl)benzamide
CID 166150872
2-[4-[7-[[1-(4-aminopiperidin-1-yl)sulfonylpiperidin-4-yl]methyl]-2,7-diazaspiro[3.5]nonan-2-yl]pyrimidin-5-yl]oxy-5-fluoro-N,N-di(propan-2-yl)benzamide;hydrochloride
CID 166150942
5-fluoro-2-[4-(6-hydroxy-2-azaspiro[3.3]heptan-2-yl)pyrimidin-5-yl]oxy-N,N-di(propan-2-yl)benzamide
CID 176925331
tert-butyl 2-[5-[2-[(3R,5R)-3,5-dimethylmorpholine-4-carbonyl]-4-fluorophenoxy]pyrimidin-4-yl]-2,7-diazaspiro[3.5]nonane-7-carboxylate
CID 166131259
2-[4-[7-[[1-(2,6-diazaspiro[3.4]octan-6-ylsulfonyl)piperidin-4-yl]methyl]-2,7-diazaspiro[3.5]nonan-2-yl]pyrimidin-5-yl]oxy-5-fluoro-N,N-di(propan-2-yl)benzamide
CID 171059741
2-[4-[7-[[1-(azetidin-3-ylsulfamoyl)piperidin-4-yl]methyl]-2,7-diazaspiro[3.5]nonan-2-yl]pyrimidin-5-yl]oxy-5-fluoro-N,N-di(propan-2-yl)benzamide;hydrochloride
CID 171059713
2-[4-[7-[[1-(2,6-diazaspiro[3.4]octan-6-ylsulfonyl)piperidin-4-yl]methyl]-2,7-diazaspiro[3.5]nonan-2-yl]pyrimidin-5-yl]oxy-5-fluoro-N,N-di(propan-2-yl)benzamide;hydrochloride
CID 171059740

Frequently Asked Questions

What is the IUPAC name of tert-butyl (1S,3R,4R,6S)-6-(cyclopropylmethyl)-3-[2-[5-[2-[di(propan-2-yl)carbamoyl]-4-fluorophenoxy]pyrimidin-4-yl]-2,7-diazaspiro[3.5]nonane-7-carbonyl]-2-azabicyclo[2.2.2]octane-2-carboxylate?
The IUPAC name of tert-butyl (1S,3R,4R,6S)-6-(cyclopropylmethyl)-3-[2-[5-[2-[di(propan-2-yl)carbamoyl]-4-fluorophenoxy]pyrimidin-4-yl]-2,7-diazaspiro[3.5]nonane-7-carbonyl]-2-azabicyclo[2.2.2]octane-2-carboxylate (CID 175735948) is tert-butyl (1S,3R,4R,6S)-6-(cyclopropylmethyl)-3-[2-[5-[2-[di(propan-2-yl)carbamoyl]-4-fluorophenoxy]pyrimidin-4-yl]-2,7-diazaspiro[3.5]nonane-7-carbonyl]-2-azabicyclo[2.2.2]octane-2-carboxylate.
What is the SMILES notation for tert-butyl (1S,3R,4R,6S)-6-(cyclopropylmethyl)-3-[2-[5-[2-[di(propan-2-yl)carbamoyl]-4-fluorophenoxy]pyrimidin-4-yl]-2,7-diazaspiro[3.5]nonane-7-carbonyl]-2-azabicyclo[2.2.2]octane-2-carboxylate?
The canonical SMILES for tert-butyl (1S,3R,4R,6S)-6-(cyclopropylmethyl)-3-[2-[5-[2-[di(propan-2-yl)carbamoyl]-4-fluorophenoxy]pyrimidin-4-yl]-2,7-diazaspiro[3.5]nonane-7-carbonyl]-2-azabicyclo[2.2.2]octane-2-carboxylate is CC(C)N(C(=O)c1cc(F)ccc1Oc1cncnc1N1CC2(CCN(C(=O)[C@H]3[C@@H]4CC[C@@H]([C@@H](CC5CC5)C4)N3C(=O)OC(C)(C)C)CC2)C1)C(C)C.
What is the InChIKey of tert-butyl (1S,3R,4R,6S)-6-(cyclopropylmethyl)-3-[2-[5-[2-[di(propan-2-yl)carbamoyl]-4-fluorophenoxy]pyrimidin-4-yl]-2,7-diazaspiro[3.5]nonane-7-carbonyl]-2-azabicyclo[2.2.2]octane-2-carboxylate?
The InChIKey is HIBPKOLRZAMYBB-FESABESSSA-N. The full InChI is InChI=1S/C41H57FN6O5/c1-25(2)47(26(3)4)37(49)31-20-30(42)11-13-33(31)52-34-21-43-24-44-36(34)46-22-41(23-46)14-16-45(17-15-41)38(50)35-28-10-12-32(29(19-28)18-27-8-9-27)48(35)39(51)53-40(5,6)7/h11,13,20-21,24-29,32,35H,8-10,12,14-19,22-23H2,1-7H3/t28-,29+,32+,35-/m1/s1.
What are the key properties of tert-butyl (1S,3R,4R,6S)-6-(cyclopropylmethyl)-3-[2-[5-[2-[di(propan-2-yl)carbamoyl]-4-fluorophenoxy]pyrimidin-4-yl]-2,7-diazaspiro[3.5]nonane-7-carbonyl]-2-azabicyclo[2.2.2]octane-2-carboxylate?
tert-butyl (1S,3R,4R,6S)-6-(cyclopropylmethyl)-3-[2-[5-[2-[di(propan-2-yl)carbamoyl]-4-fluorophenoxy]pyrimidin-4-yl]-2,7-diazaspiro[3.5]nonane-7-carbonyl]-2-azabicyclo[2.2.2]octane-2-carboxylate has a molecular weight of 732.94 g/mol, XLogP of 7.30, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (1S,3R,4R,6S)-6-(cyclopropylmethyl)-3-[2-[5-[2-[di(propan-2-yl)carbamoyl]-4-fluorophenoxy]pyrimidin-4-yl]-2,7-diazaspiro[3.5]nonane-7-carbonyl]-2-azabicyclo[2.2.2]octane-2-carboxylate is sourced from PubChem (CID 175735948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).