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

C25H36F3N5O4 — CID 58305899

IUPAC[(1S,3R)-1-(2-hydroxypropan-2-yl)-3-[[(3S,4S)-3-methoxyoxan-4-yl]amino]cyclopentyl]-[(1R,4R)-5-[2-(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]2CN3c2ccnc(C(F)(F)F)n2)(C(C)(C)O)C1
InChIInChI=1S/C25H36F3N5O4/c1-23(2,35)24(7-4-15(11-24)30-18-6-9-37-14-19(18)36-3)22(34)33-13-16-10-17(33)12-32(16)20-5-8-29-21(31-20)25(26,27)28/h5,8,15-19,30,35H,4,6-7,9-14H2,1-3H3/t15-,16-,17-,18+,19-,24-/m1/s1
InChIKeyITCBSRUTQJBASS-IWEMIJEBSA-N
MW527.59 g/mol
LogP1.99
Rot. Bonds6

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

[(1S,3R)-1-(2-hydroxypropan-2-yl)-3-[[(3S,4S)-3-methoxyoxan-4-yl]amino]cyclopentyl]-[(1R,4R)-5-[2-(trifluoromethyl)pyrimidin-4-yl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methanone (PubChem CID 58305899) has the molecular formula C25H36F3N5O4 and a molecular weight of 527.59 g/mol. Its IUPAC name is [(1S,3R)-1-(2-hydroxypropan-2-yl)-3-[[(3S,4S)-3-methoxyoxan-4-yl]amino]cyclopentyl]-[(1R,4R)-5-[2-(trifluoromethyl)pyrimidin-4-yl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methanone.

Molecular Properties

Compound Name[(1S,3R)-1-(2-hydroxypropan-2-yl)-3-[[(3S,4S)-3-methoxyoxan-4-yl]amino]cyclopentyl]-[(1R,4R)-5-[2-(trifluoromethyl)pyrimidin-4-yl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methanone
PubChem CID58305899
Molecular FormulaC25H36F3N5O4
Molecular Weight527.59 g/mol
Exact Mass527.27
IUPAC Name[(1S,3R)-1-(2-hydroxypropan-2-yl)-3-[[(3S,4S)-3-methoxyoxan-4-yl]amino]cyclopentyl]-[(1R,4R)-5-[2-(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]2CN3c2ccnc(C(F)(F)F)n2)(C(C)(C)O)C1
InChIInChI=1S/C25H36F3N5O4/c1-23(2,35)24(7-4-15(11-24)30-18-6-9-37-14-19(18)36-3)22(34)33-13-16-10-17(33)12-32(16)20-5-8-29-21(31-20)25(26,27)28/h5,8,15-19,30,35H,4,6-7,9-14H2,1-3H3/t15-,16-,17-,18+,19-,24-/m1/s1
InChIKeyITCBSRUTQJBASS-IWEMIJEBSA-N
XLogP1.99
TPSA100.05 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.59
LogP ≤ 51.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze [(1S,3R)-1-(2-hydroxypropan-2-yl)-3-[[(3S,4S)-3-methoxyoxan-4-yl]amino]cyclopentyl]-[(1R,4R)-5-[2-(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-(2-hydroxypropan-2-yl)-3-[[(3S,4S)-3-methoxyoxan-4-yl]amino]cyclopentyl]-[(1R,4R)-5-[2-(trifluoromethyl)pyrimidin-4-yl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methanone?
The IUPAC name of [(1S,3R)-1-(2-hydroxypropan-2-yl)-3-[[(3S,4S)-3-methoxyoxan-4-yl]amino]cyclopentyl]-[(1R,4R)-5-[2-(trifluoromethyl)pyrimidin-4-yl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methanone (CID 58305899) is [(1S,3R)-1-(2-hydroxypropan-2-yl)-3-[[(3S,4S)-3-methoxyoxan-4-yl]amino]cyclopentyl]-[(1R,4R)-5-[2-(trifluoromethyl)pyrimidin-4-yl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methanone.
What is the SMILES notation for [(1S,3R)-1-(2-hydroxypropan-2-yl)-3-[[(3S,4S)-3-methoxyoxan-4-yl]amino]cyclopentyl]-[(1R,4R)-5-[2-(trifluoromethyl)pyrimidin-4-yl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methanone?
The canonical SMILES for [(1S,3R)-1-(2-hydroxypropan-2-yl)-3-[[(3S,4S)-3-methoxyoxan-4-yl]amino]cyclopentyl]-[(1R,4R)-5-[2-(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]2CN3c2ccnc(C(F)(F)F)n2)(C(C)(C)O)C1.
What is the InChIKey of [(1S,3R)-1-(2-hydroxypropan-2-yl)-3-[[(3S,4S)-3-methoxyoxan-4-yl]amino]cyclopentyl]-[(1R,4R)-5-[2-(trifluoromethyl)pyrimidin-4-yl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methanone?
The InChIKey is ITCBSRUTQJBASS-IWEMIJEBSA-N. The full InChI is InChI=1S/C25H36F3N5O4/c1-23(2,35)24(7-4-15(11-24)30-18-6-9-37-14-19(18)36-3)22(34)33-13-16-10-17(33)12-32(16)20-5-8-29-21(31-20)25(26,27)28/h5,8,15-19,30,35H,4,6-7,9-14H2,1-3H3/t15-,16-,17-,18+,19-,24-/m1/s1.
What are the key properties of [(1S,3R)-1-(2-hydroxypropan-2-yl)-3-[[(3S,4S)-3-methoxyoxan-4-yl]amino]cyclopentyl]-[(1R,4R)-5-[2-(trifluoromethyl)pyrimidin-4-yl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methanone?
[(1S,3R)-1-(2-hydroxypropan-2-yl)-3-[[(3S,4S)-3-methoxyoxan-4-yl]amino]cyclopentyl]-[(1R,4R)-5-[2-(trifluoromethyl)pyrimidin-4-yl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methanone has a molecular weight of 527.59 g/mol, XLogP of 1.99, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,3R)-1-(2-hydroxypropan-2-yl)-3-[[(3S,4S)-3-methoxyoxan-4-yl]amino]cyclopentyl]-[(1R,4R)-5-[2-(trifluoromethyl)pyrimidin-4-yl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methanone is sourced from PubChem (CID 58305899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).