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

C24H31F6N5O3 — CID 87316842

IUPAC[(1S,3R)-3-[[(3S,4S)-3-methoxyoxan-4-yl]amino]-1-(2,2,2-trifluoroethyl)cyclopentyl]-[(1S,4S)-5-[6-(trifluoromethyl)pyrazin-2-yl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methanone
SMILESCO[C@@H]1COCC[C@@H]1N[C@@H]1CC[C@](CC(F)(F)F)(C(=O)N2C[C@@H]3C[C@H]2CN3c2cncc(C(F)(F)F)n2)C1
InChIInChI=1S/C24H31F6N5O3/c1-37-18-12-38-5-3-17(18)32-14-2-4-22(7-14,13-23(25,26)27)21(36)35-11-15-6-16(35)10-34(15)20-9-31-8-19(33-20)24(28,29)30/h8-9,14-18,32H,2-7,10-13H2,1H3/t14-,15+,16+,17+,18-,22+/m1/s1
InChIKeyVVRHKMHHUOGSGA-WLCTYMDJSA-N
MW551.53 g/mol
LogP3.17
Rot. Bonds6

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

[(1S,3R)-3-[[(3S,4S)-3-methoxyoxan-4-yl]amino]-1-(2,2,2-trifluoroethyl)cyclopentyl]-[(1S,4S)-5-[6-(trifluoromethyl)pyrazin-2-yl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methanone (PubChem CID 87316842) has the molecular formula C24H31F6N5O3 and a molecular weight of 551.53 g/mol. Its IUPAC name is [(1S,3R)-3-[[(3S,4S)-3-methoxyoxan-4-yl]amino]-1-(2,2,2-trifluoroethyl)cyclopentyl]-[(1S,4S)-5-[6-(trifluoromethyl)pyrazin-2-yl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methanone.

Molecular Properties

Compound Name[(1S,3R)-3-[[(3S,4S)-3-methoxyoxan-4-yl]amino]-1-(2,2,2-trifluoroethyl)cyclopentyl]-[(1S,4S)-5-[6-(trifluoromethyl)pyrazin-2-yl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methanone
PubChem CID87316842
Molecular FormulaC24H31F6N5O3
Molecular Weight551.53 g/mol
Exact Mass551.23
IUPAC Name[(1S,3R)-3-[[(3S,4S)-3-methoxyoxan-4-yl]amino]-1-(2,2,2-trifluoroethyl)cyclopentyl]-[(1S,4S)-5-[6-(trifluoromethyl)pyrazin-2-yl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methanone
SMILESCO[C@@H]1COCC[C@@H]1N[C@@H]1CC[C@](CC(F)(F)F)(C(=O)N2C[C@@H]3C[C@H]2CN3c2cncc(C(F)(F)F)n2)C1
InChIInChI=1S/C24H31F6N5O3/c1-37-18-12-38-5-3-17(18)32-14-2-4-22(7-14,13-23(25,26)27)21(36)35-11-15-6-16(35)10-34(15)20-9-31-8-19(33-20)24(28,29)30/h8-9,14-18,32H,2-7,10-13H2,1H3/t14-,15+,16+,17+,18-,22+/m1/s1
InChIKeyVVRHKMHHUOGSGA-WLCTYMDJSA-N
XLogP3.17
TPSA79.82 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500551.53
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze [(1S,3R)-3-[[(3S,4S)-3-methoxyoxan-4-yl]amino]-1-(2,2,2-trifluoroethyl)cyclopentyl]-[(1S,4S)-5-[6-(trifluoromethyl)pyrazin-2-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)-3-[[(3S,4S)-3-methoxyoxan-4-yl]amino]-1-(2,2,2-trifluoroethyl)cyclopentyl]-[(1S,4S)-5-[6-(trifluoromethyl)pyrazin-2-yl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methanone?
The IUPAC name of [(1S,3R)-3-[[(3S,4S)-3-methoxyoxan-4-yl]amino]-1-(2,2,2-trifluoroethyl)cyclopentyl]-[(1S,4S)-5-[6-(trifluoromethyl)pyrazin-2-yl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methanone (CID 87316842) is [(1S,3R)-3-[[(3S,4S)-3-methoxyoxan-4-yl]amino]-1-(2,2,2-trifluoroethyl)cyclopentyl]-[(1S,4S)-5-[6-(trifluoromethyl)pyrazin-2-yl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methanone.
What is the SMILES notation for [(1S,3R)-3-[[(3S,4S)-3-methoxyoxan-4-yl]amino]-1-(2,2,2-trifluoroethyl)cyclopentyl]-[(1S,4S)-5-[6-(trifluoromethyl)pyrazin-2-yl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methanone?
The canonical SMILES for [(1S,3R)-3-[[(3S,4S)-3-methoxyoxan-4-yl]amino]-1-(2,2,2-trifluoroethyl)cyclopentyl]-[(1S,4S)-5-[6-(trifluoromethyl)pyrazin-2-yl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methanone is CO[C@@H]1COCC[C@@H]1N[C@@H]1CC[C@](CC(F)(F)F)(C(=O)N2C[C@@H]3C[C@H]2CN3c2cncc(C(F)(F)F)n2)C1.
What is the InChIKey of [(1S,3R)-3-[[(3S,4S)-3-methoxyoxan-4-yl]amino]-1-(2,2,2-trifluoroethyl)cyclopentyl]-[(1S,4S)-5-[6-(trifluoromethyl)pyrazin-2-yl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methanone?
The InChIKey is VVRHKMHHUOGSGA-WLCTYMDJSA-N. The full InChI is InChI=1S/C24H31F6N5O3/c1-37-18-12-38-5-3-17(18)32-14-2-4-22(7-14,13-23(25,26)27)21(36)35-11-15-6-16(35)10-34(15)20-9-31-8-19(33-20)24(28,29)30/h8-9,14-18,32H,2-7,10-13H2,1H3/t14-,15+,16+,17+,18-,22+/m1/s1.
What are the key properties of [(1S,3R)-3-[[(3S,4S)-3-methoxyoxan-4-yl]amino]-1-(2,2,2-trifluoroethyl)cyclopentyl]-[(1S,4S)-5-[6-(trifluoromethyl)pyrazin-2-yl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methanone?
[(1S,3R)-3-[[(3S,4S)-3-methoxyoxan-4-yl]amino]-1-(2,2,2-trifluoroethyl)cyclopentyl]-[(1S,4S)-5-[6-(trifluoromethyl)pyrazin-2-yl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methanone has a molecular weight of 551.53 g/mol, XLogP of 3.17, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,3R)-3-[[(3S,4S)-3-methoxyoxan-4-yl]amino]-1-(2,2,2-trifluoroethyl)cyclopentyl]-[(1S,4S)-5-[6-(trifluoromethyl)pyrazin-2-yl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methanone is sourced from PubChem (CID 87316842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).