[(1S,3R)-1-(1-hydroxycyclobutyl)-3-[[(3S,4S)-3-methoxyoxan-4-yl]amino]cyclopentyl]-[(1R,4R)-5-[6-(trifluoromethyl)pyrimidin-4-yl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methanone

C26H36F3N5O4 — CID 58305865

IUPAC[(1S,3R)-1-(1-hydroxycyclobutyl)-3-[[(3S,4S)-3-methoxyoxan-4-yl]amino]cyclopentyl]-[(1R,4R)-5-[6-(trifluoromethyl)pyrimidin-4-yl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methanone
SMILESCO[C@@H]1COCC[C@@H]1N[C@@H]1CC[C@@](C(=O)N2C[C@H]3C[C@@H]2CN3c2cc(C(F)(F)F)ncn2)(C2(O)CCC2)C1
InChIInChI=1S/C26H36F3N5O4/c1-37-20-14-38-8-4-19(20)32-16-3-7-24(11-16,25(36)5-2-6-25)23(35)34-13-17-9-18(34)12-33(17)22-10-21(26(27,28)29)30-15-31-22/h10,15-20,32,36H,2-9,11-14H2,1H3/t16-,17-,18-,19+,20-,24-/m1/s1
InChIKeyCMZRAYIYMLNOKB-MNPRQCLKSA-N
MW539.60 g/mol
LogP2.13
Rot. Bonds6

About [(1S,3R)-1-(1-hydroxycyclobutyl)-3-[[(3S,4S)-3-methoxyoxan-4-yl]amino]cyclopentyl]-[(1R,4R)-5-[6-(trifluoromethyl)pyrimidin-4-yl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methanone

[(1S,3R)-1-(1-hydroxycyclobutyl)-3-[[(3S,4S)-3-methoxyoxan-4-yl]amino]cyclopentyl]-[(1R,4R)-5-[6-(trifluoromethyl)pyrimidin-4-yl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methanone (PubChem CID 58305865) has the molecular formula C26H36F3N5O4 and a molecular weight of 539.60 g/mol. Its IUPAC name is [(1S,3R)-1-(1-hydroxycyclobutyl)-3-[[(3S,4S)-3-methoxyoxan-4-yl]amino]cyclopentyl]-[(1R,4R)-5-[6-(trifluoromethyl)pyrimidin-4-yl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methanone.

Molecular Properties

Compound Name[(1S,3R)-1-(1-hydroxycyclobutyl)-3-[[(3S,4S)-3-methoxyoxan-4-yl]amino]cyclopentyl]-[(1R,4R)-5-[6-(trifluoromethyl)pyrimidin-4-yl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methanone
PubChem CID58305865
Molecular FormulaC26H36F3N5O4
Molecular Weight539.60 g/mol
Exact Mass539.27
IUPAC Name[(1S,3R)-1-(1-hydroxycyclobutyl)-3-[[(3S,4S)-3-methoxyoxan-4-yl]amino]cyclopentyl]-[(1R,4R)-5-[6-(trifluoromethyl)pyrimidin-4-yl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methanone
SMILESCO[C@@H]1COCC[C@@H]1N[C@@H]1CC[C@@](C(=O)N2C[C@H]3C[C@@H]2CN3c2cc(C(F)(F)F)ncn2)(C2(O)CCC2)C1
InChIInChI=1S/C26H36F3N5O4/c1-37-20-14-38-8-4-19(20)32-16-3-7-24(11-16,25(36)5-2-6-25)23(35)34-13-17-9-18(34)12-33(17)22-10-21(26(27,28)29)30-15-31-22/h10,15-20,32,36H,2-9,11-14H2,1H3/t16-,17-,18-,19+,20-,24-/m1/s1
InChIKeyCMZRAYIYMLNOKB-MNPRQCLKSA-N
XLogP2.13
TPSA100.05 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500539.60
LogP ≤ 52.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze [(1S,3R)-1-(1-hydroxycyclobutyl)-3-[[(3S,4S)-3-methoxyoxan-4-yl]amino]cyclopentyl]-[(1R,4R)-5-[6-(trifluoromethyl)pyrimidin-4-yl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1S,3R)-1-(1-hydroxycyclobutyl)-3-[[(3S,4S)-3-methoxyoxan-4-yl]amino]cyclopentyl]-[(1R,4R)-5-[6-(trifluoromethyl)pyrimidin-4-yl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methanone?
The IUPAC name of [(1S,3R)-1-(1-hydroxycyclobutyl)-3-[[(3S,4S)-3-methoxyoxan-4-yl]amino]cyclopentyl]-[(1R,4R)-5-[6-(trifluoromethyl)pyrimidin-4-yl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methanone (CID 58305865) is [(1S,3R)-1-(1-hydroxycyclobutyl)-3-[[(3S,4S)-3-methoxyoxan-4-yl]amino]cyclopentyl]-[(1R,4R)-5-[6-(trifluoromethyl)pyrimidin-4-yl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methanone.
What is the SMILES notation for [(1S,3R)-1-(1-hydroxycyclobutyl)-3-[[(3S,4S)-3-methoxyoxan-4-yl]amino]cyclopentyl]-[(1R,4R)-5-[6-(trifluoromethyl)pyrimidin-4-yl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methanone?
The canonical SMILES for [(1S,3R)-1-(1-hydroxycyclobutyl)-3-[[(3S,4S)-3-methoxyoxan-4-yl]amino]cyclopentyl]-[(1R,4R)-5-[6-(trifluoromethyl)pyrimidin-4-yl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methanone is CO[C@@H]1COCC[C@@H]1N[C@@H]1CC[C@@](C(=O)N2C[C@H]3C[C@@H]2CN3c2cc(C(F)(F)F)ncn2)(C2(O)CCC2)C1.
What is the InChIKey of [(1S,3R)-1-(1-hydroxycyclobutyl)-3-[[(3S,4S)-3-methoxyoxan-4-yl]amino]cyclopentyl]-[(1R,4R)-5-[6-(trifluoromethyl)pyrimidin-4-yl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methanone?
The InChIKey is CMZRAYIYMLNOKB-MNPRQCLKSA-N. The full InChI is InChI=1S/C26H36F3N5O4/c1-37-20-14-38-8-4-19(20)32-16-3-7-24(11-16,25(36)5-2-6-25)23(35)34-13-17-9-18(34)12-33(17)22-10-21(26(27,28)29)30-15-31-22/h10,15-20,32,36H,2-9,11-14H2,1H3/t16-,17-,18-,19+,20-,24-/m1/s1.
What are the key properties of [(1S,3R)-1-(1-hydroxycyclobutyl)-3-[[(3S,4S)-3-methoxyoxan-4-yl]amino]cyclopentyl]-[(1R,4R)-5-[6-(trifluoromethyl)pyrimidin-4-yl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methanone?
[(1S,3R)-1-(1-hydroxycyclobutyl)-3-[[(3S,4S)-3-methoxyoxan-4-yl]amino]cyclopentyl]-[(1R,4R)-5-[6-(trifluoromethyl)pyrimidin-4-yl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methanone has a molecular weight of 539.60 g/mol, XLogP of 2.13, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,3R)-1-(1-hydroxycyclobutyl)-3-[[(3S,4S)-3-methoxyoxan-4-yl]amino]cyclopentyl]-[(1R,4R)-5-[6-(trifluoromethyl)pyrimidin-4-yl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methanone is sourced from PubChem (CID 58305865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).