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

C27H37F3N4O4 — CID 58305908

IUPAC[(1S,3R)-3-[[(3S,4S)-3-methoxyoxan-4-yl]amino]-1-(oxolan-3-yl)cyclopentyl]-[(1R,4R)-5-[4-(trifluoromethyl)-2-pyridinyl]-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)ccn2)(C2CCOC2)C1
InChIInChI=1S/C27H37F3N4O4/c1-36-23-16-38-9-5-22(23)32-19-2-6-26(12-19,18-4-8-37-15-18)25(35)34-14-20-11-21(34)13-33(20)24-10-17(3-7-31-24)27(28,29)30/h3,7,10,18-23,32H,2,4-6,8-9,11-16H2,1H3/t18?,19-,20-,21-,22+,23-,26+/m1/s1
InChIKeyQJHKLMYFYDLCCZ-WSNBBILTSA-N
MW538.61 g/mol
LogP2.86
Rot. Bonds6

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

[(1S,3R)-3-[[(3S,4S)-3-methoxyoxan-4-yl]amino]-1-(oxolan-3-yl)cyclopentyl]-[(1R,4R)-5-[4-(trifluoromethyl)-2-pyridinyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methanone (PubChem CID 58305908) has the molecular formula C27H37F3N4O4 and a molecular weight of 538.61 g/mol. Its IUPAC name is [(1S,3R)-3-[[(3S,4S)-3-methoxyoxan-4-yl]amino]-1-(oxolan-3-yl)cyclopentyl]-[(1R,4R)-5-[4-(trifluoromethyl)-2-pyridinyl]-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-(oxolan-3-yl)cyclopentyl]-[(1R,4R)-5-[4-(trifluoromethyl)-2-pyridinyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methanone
PubChem CID58305908
Molecular FormulaC27H37F3N4O4
Molecular Weight538.61 g/mol
Exact Mass538.28
IUPAC Name[(1S,3R)-3-[[(3S,4S)-3-methoxyoxan-4-yl]amino]-1-(oxolan-3-yl)cyclopentyl]-[(1R,4R)-5-[4-(trifluoromethyl)-2-pyridinyl]-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)ccn2)(C2CCOC2)C1
InChIInChI=1S/C27H37F3N4O4/c1-36-23-16-38-9-5-22(23)32-19-2-6-26(12-19,18-4-8-37-15-18)25(35)34-14-20-11-21(34)13-33(20)24-10-17(3-7-31-24)27(28,29)30/h3,7,10,18-23,32H,2,4-6,8-9,11-16H2,1H3/t18?,19-,20-,21-,22+,23-,26+/m1/s1
InChIKeyQJHKLMYFYDLCCZ-WSNBBILTSA-N
XLogP2.86
TPSA76.16 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.61
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

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Related Compounds

[(1R,4R)-5-[3-fluoro-5-(trifluoromethyl)phenyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-[(1S,3R)-3-[[(3S,4S)-3-methoxyoxan-4-yl]amino]-1-(oxolan-3-yl)cyclopentyl]methanone
CID 58305902
[(1S,3R)-3-[[(3S,4S)-3-methoxyoxan-4-yl]amino]-1-propan-2-ylcyclopentyl]-[(1S,4R)-5-[2-(trifluoromethyl)pyrimidin-4-yl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methanone
CID 46216077
[(1S,3R)-1-(2,2-difluoroethyl)-3-[[(3S,4S)-3-methoxyoxan-4-yl]amino]cyclopentyl]-[(1S,4S)-5-[6-(trifluoromethyl)pyrimidin-4-yl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methanone
CID 67229748
[(3R)-3-[[(4R)-3-methyloxan-4-yl]amino]-1-[(3S)-oxolan-3-yl]cyclopentyl]-[4-[4-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone
CID 91142057
[(1S,4R)-5-[3-fluoro-4-(trifluoromethyl)-2-pyridinyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-[(1S,3R)-3-[[(3S,4S)-3-methoxyoxan-4-yl]amino]-1-propan-2-ylcyclopentyl]methanone
CID 46216236
[(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
[(1S,3R)-1-(2,2-difluoroethyl)-3-[[(3S,4S)-3-methoxyoxan-4-yl]amino]cyclopentyl]-[(1S,4R)-5-[6-(trifluoromethyl)pyrazin-2-yl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methanone
CID 46216404
[1-(1-hydroxycyclobutyl)-3-[(3-methoxyoxan-4-yl)amino]cyclopentyl]-[5-[6-(trifluoromethyl)pyrazin-2-yl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methanone
CID 75150826
[(1S,3R)-3-[[(3S,4S)-3-methoxyoxan-4-yl]amino]-1-(2,2,2-trifluoroethyl)cyclopentyl]-[(1S,4S)-5-[6-(trifluoromethyl)-2-pyridinyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methanone
CID 87316758
[(1S,3R)-3-[[(3S,4S)-3-(deuteriomethoxy)oxan-4-yl]amino]-1-ethylcyclopentyl]-[(1S,4S)-5-[6-(trifluoromethyl)pyrazin-2-yl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methanone
CID 141264466
1-[(1S,3R)-3-[[(3S,4S)-3-methoxyoxan-4-yl]amino]-1-[1-[(4S)-4-methyl-2-[4-(trifluoromethyl)-2-pyridinyl]-2-azabicyclo[3.1.0]hexan-6-yl]propan-2-yl]cyclopentyl]ethanone
CID 163707232
[(1S,3R)-1-(2-methoxyethyl)-3-[[(4R)-3-methoxyoxan-4-yl]amino]cyclopentyl]-[4-[4-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone
CID 69010774

Frequently Asked Questions

What is the IUPAC name of [(1S,3R)-3-[[(3S,4S)-3-methoxyoxan-4-yl]amino]-1-(oxolan-3-yl)cyclopentyl]-[(1R,4R)-5-[4-(trifluoromethyl)-2-pyridinyl]-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-(oxolan-3-yl)cyclopentyl]-[(1R,4R)-5-[4-(trifluoromethyl)-2-pyridinyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methanone (CID 58305908) is [(1S,3R)-3-[[(3S,4S)-3-methoxyoxan-4-yl]amino]-1-(oxolan-3-yl)cyclopentyl]-[(1R,4R)-5-[4-(trifluoromethyl)-2-pyridinyl]-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-(oxolan-3-yl)cyclopentyl]-[(1R,4R)-5-[4-(trifluoromethyl)-2-pyridinyl]-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-(oxolan-3-yl)cyclopentyl]-[(1R,4R)-5-[4-(trifluoromethyl)-2-pyridinyl]-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)ccn2)(C2CCOC2)C1.
What is the InChIKey of [(1S,3R)-3-[[(3S,4S)-3-methoxyoxan-4-yl]amino]-1-(oxolan-3-yl)cyclopentyl]-[(1R,4R)-5-[4-(trifluoromethyl)-2-pyridinyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methanone?
The InChIKey is QJHKLMYFYDLCCZ-WSNBBILTSA-N. The full InChI is InChI=1S/C27H37F3N4O4/c1-36-23-16-38-9-5-22(23)32-19-2-6-26(12-19,18-4-8-37-15-18)25(35)34-14-20-11-21(34)13-33(20)24-10-17(3-7-31-24)27(28,29)30/h3,7,10,18-23,32H,2,4-6,8-9,11-16H2,1H3/t18?,19-,20-,21-,22+,23-,26+/m1/s1.
What are the key properties of [(1S,3R)-3-[[(3S,4S)-3-methoxyoxan-4-yl]amino]-1-(oxolan-3-yl)cyclopentyl]-[(1R,4R)-5-[4-(trifluoromethyl)-2-pyridinyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methanone?
[(1S,3R)-3-[[(3S,4S)-3-methoxyoxan-4-yl]amino]-1-(oxolan-3-yl)cyclopentyl]-[(1R,4R)-5-[4-(trifluoromethyl)-2-pyridinyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methanone has a molecular weight of 538.61 g/mol, XLogP of 2.86, 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-(oxolan-3-yl)cyclopentyl]-[(1R,4R)-5-[4-(trifluoromethyl)-2-pyridinyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methanone is sourced from PubChem (CID 58305908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).