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

C24H34F3N5O3 — CID 67229812

IUPAC[(1S,3R)-1-ethyl-3-[[(3S,4S)-3-methoxyoxan-4-yl]amino]cyclopentyl]-[(1S,4S)-5-[2-(trifluoromethyl)pyrimidin-4-yl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methanone
SMILESCC[C@]1(C(=O)N2C[C@@H]3C[C@H]2CN3c2ccnc(C(F)(F)F)n2)CC[C@@H](N[C@H]2CCOC[C@H]2OC)C1
InChIInChI=1S/C24H34F3N5O3/c1-3-23(7-4-15(11-23)29-18-6-9-35-14-19(18)34-2)22(33)32-13-16-10-17(32)12-31(16)20-5-8-28-21(30-20)24(25,26)27/h5,8,15-19,29H,3-4,6-7,9-14H2,1-2H3/t15-,16+,17+,18+,19-,23+/m1/s1
InChIKeyWLHWLUQCYNHWIA-VEXSNRMASA-N
MW497.56 g/mol
LogP2.63
Rot. Bonds6

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

[(1S,3R)-1-ethyl-3-[[(3S,4S)-3-methoxyoxan-4-yl]amino]cyclopentyl]-[(1S,4S)-5-[2-(trifluoromethyl)pyrimidin-4-yl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methanone (PubChem CID 67229812) has the molecular formula C24H34F3N5O3 and a molecular weight of 497.56 g/mol. Its IUPAC name is [(1S,3R)-1-ethyl-3-[[(3S,4S)-3-methoxyoxan-4-yl]amino]cyclopentyl]-[(1S,4S)-5-[2-(trifluoromethyl)pyrimidin-4-yl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methanone.

Molecular Properties

Compound Name[(1S,3R)-1-ethyl-3-[[(3S,4S)-3-methoxyoxan-4-yl]amino]cyclopentyl]-[(1S,4S)-5-[2-(trifluoromethyl)pyrimidin-4-yl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methanone
PubChem CID67229812
Molecular FormulaC24H34F3N5O3
Molecular Weight497.56 g/mol
Exact Mass497.26
IUPAC Name[(1S,3R)-1-ethyl-3-[[(3S,4S)-3-methoxyoxan-4-yl]amino]cyclopentyl]-[(1S,4S)-5-[2-(trifluoromethyl)pyrimidin-4-yl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methanone
SMILESCC[C@]1(C(=O)N2C[C@@H]3C[C@H]2CN3c2ccnc(C(F)(F)F)n2)CC[C@@H](N[C@H]2CCOC[C@H]2OC)C1
InChIInChI=1S/C24H34F3N5O3/c1-3-23(7-4-15(11-23)29-18-6-9-35-14-19(18)34-2)22(33)32-13-16-10-17(32)12-31(16)20-5-8-28-21(30-20)24(25,26)27/h5,8,15-19,29H,3-4,6-7,9-14H2,1-2H3/t15-,16+,17+,18+,19-,23+/m1/s1
InChIKeyWLHWLUQCYNHWIA-VEXSNRMASA-N
XLogP2.63
TPSA79.82 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.56
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze [(1S,3R)-1-ethyl-3-[[(3S,4S)-3-methoxyoxan-4-yl]amino]cyclopentyl]-[(1S,4S)-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-ethyl-3-[[(3S,4S)-3-methoxyoxan-4-yl]amino]cyclopentyl]-[(1S,4S)-5-[2-(trifluoromethyl)pyrimidin-4-yl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methanone?
The IUPAC name of [(1S,3R)-1-ethyl-3-[[(3S,4S)-3-methoxyoxan-4-yl]amino]cyclopentyl]-[(1S,4S)-5-[2-(trifluoromethyl)pyrimidin-4-yl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methanone (CID 67229812) is [(1S,3R)-1-ethyl-3-[[(3S,4S)-3-methoxyoxan-4-yl]amino]cyclopentyl]-[(1S,4S)-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-ethyl-3-[[(3S,4S)-3-methoxyoxan-4-yl]amino]cyclopentyl]-[(1S,4S)-5-[2-(trifluoromethyl)pyrimidin-4-yl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methanone?
The canonical SMILES for [(1S,3R)-1-ethyl-3-[[(3S,4S)-3-methoxyoxan-4-yl]amino]cyclopentyl]-[(1S,4S)-5-[2-(trifluoromethyl)pyrimidin-4-yl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methanone is CC[C@]1(C(=O)N2C[C@@H]3C[C@H]2CN3c2ccnc(C(F)(F)F)n2)CC[C@@H](N[C@H]2CCOC[C@H]2OC)C1.
What is the InChIKey of [(1S,3R)-1-ethyl-3-[[(3S,4S)-3-methoxyoxan-4-yl]amino]cyclopentyl]-[(1S,4S)-5-[2-(trifluoromethyl)pyrimidin-4-yl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methanone?
The InChIKey is WLHWLUQCYNHWIA-VEXSNRMASA-N. The full InChI is InChI=1S/C24H34F3N5O3/c1-3-23(7-4-15(11-23)29-18-6-9-35-14-19(18)34-2)22(33)32-13-16-10-17(32)12-31(16)20-5-8-28-21(30-20)24(25,26)27/h5,8,15-19,29H,3-4,6-7,9-14H2,1-2H3/t15-,16+,17+,18+,19-,23+/m1/s1.
What are the key properties of [(1S,3R)-1-ethyl-3-[[(3S,4S)-3-methoxyoxan-4-yl]amino]cyclopentyl]-[(1S,4S)-5-[2-(trifluoromethyl)pyrimidin-4-yl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methanone?
[(1S,3R)-1-ethyl-3-[[(3S,4S)-3-methoxyoxan-4-yl]amino]cyclopentyl]-[(1S,4S)-5-[2-(trifluoromethyl)pyrimidin-4-yl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methanone has a molecular weight of 497.56 g/mol, XLogP of 2.63, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,3R)-1-ethyl-3-[[(3S,4S)-3-methoxyoxan-4-yl]amino]cyclopentyl]-[(1S,4S)-5-[2-(trifluoromethyl)pyrimidin-4-yl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methanone is sourced from PubChem (CID 67229812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).