[(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

C26H36F4N4O3 — CID 46216236

IUPAC[(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
SMILESCO[C@@H]1COCC[C@@H]1N[C@@H]1CC[C@@](C(=O)N2C[C@H]3C[C@H]2CN3c2nccc(C(F)(F)F)c2F)(C(C)C)C1
InChIInChI=1S/C26H36F4N4O3/c1-15(2)25(7-4-16(11-25)32-20-6-9-37-14-21(20)36-3)24(35)34-13-17-10-18(34)12-33(17)23-22(27)19(5-8-31-23)26(28,29)30/h5,8,15-18,20-21,32H,4,6-7,9-14H2,1-3H3/t16-,17-,18+,20+,21-,25+/m1/s1
InChIKeyRIKGKVKVJDJMRP-SZVIVOODSA-N
MW528.59 g/mol
LogP3.62
Rot. Bonds6

About [(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

[(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 (PubChem CID 46216236) has the molecular formula C26H36F4N4O3 and a molecular weight of 528.59 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID46216236
Molecular FormulaC26H36F4N4O3
Molecular Weight528.59 g/mol
Exact Mass528.27
IUPAC Name[(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
SMILESCO[C@@H]1COCC[C@@H]1N[C@@H]1CC[C@@](C(=O)N2C[C@H]3C[C@H]2CN3c2nccc(C(F)(F)F)c2F)(C(C)C)C1
InChIInChI=1S/C26H36F4N4O3/c1-15(2)25(7-4-16(11-25)32-20-6-9-37-14-21(20)36-3)24(35)34-13-17-10-18(34)12-33(17)23-22(27)19(5-8-31-23)26(28,29)30/h5,8,15-18,20-21,32H,4,6-7,9-14H2,1-3H3/t16-,17-,18+,20+,21-,25+/m1/s1
InChIKeyRIKGKVKVJDJMRP-SZVIVOODSA-N
XLogP3.62
TPSA66.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.59
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [(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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is CO[C@@H]1COCC[C@@H]1N[C@@H]1CC[C@@](C(=O)N2C[C@H]3C[C@H]2CN3c2nccc(C(F)(F)F)c2F)(C(C)C)C1.
What is the InChIKey of [(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?
The InChIKey is RIKGKVKVJDJMRP-SZVIVOODSA-N. The full InChI is InChI=1S/C26H36F4N4O3/c1-15(2)25(7-4-16(11-25)32-20-6-9-37-14-21(20)36-3)24(35)34-13-17-10-18(34)12-33(17)23-22(27)19(5-8-31-23)26(28,29)30/h5,8,15-18,20-21,32H,4,6-7,9-14H2,1-3H3/t16-,17-,18+,20+,21-,25+/m1/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 528.59 g/mol, XLogP of 3.62, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 46216236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).