[(1S,4S)-7-fluoro-5-[4-(trifluoromethyl)-2-pyridinyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-[(1S,3S)-3-[[(3S,4S)-3-methoxyoxan-4-yl]methyl]-1-propan-2-ylcyclopentyl]methanone

C27H37F4N3O3 — CID 58305843

IUPAC[(1S,4S)-7-fluoro-5-[4-(trifluoromethyl)-2-pyridinyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-[(1S,3S)-3-[[(3S,4S)-3-methoxyoxan-4-yl]methyl]-1-propan-2-ylcyclopentyl]methanone
SMILESCO[C@@H]1COCC[C@@H]1C[C@@H]1CC[C@@](C(=O)N2C[C@H]3C(F)[C@@H]2CN3c2cc(C(F)(F)F)ccn2)(C(C)C)C1
InChIInChI=1S/C27H37F4N3O3/c1-16(2)26(7-4-17(12-26)10-18-6-9-37-15-22(18)36-3)25(35)34-14-20-24(28)21(34)13-33(20)23-11-19(5-8-32-23)27(29,30)31/h5,8,11,16-18,20-22,24H,4,6-7,9-10,12-15H2,1-3H3/t17-,18+,20-,21-,22+,24?,26-/m0/s1
InChIKeyXJNPYAIGPZEBDC-VKVWGSGASA-N
MW527.60 g/mol
LogP4.72
Rot. Bonds6

About [(1S,4S)-7-fluoro-5-[4-(trifluoromethyl)-2-pyridinyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-[(1S,3S)-3-[[(3S,4S)-3-methoxyoxan-4-yl]methyl]-1-propan-2-ylcyclopentyl]methanone

[(1S,4S)-7-fluoro-5-[4-(trifluoromethyl)-2-pyridinyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-[(1S,3S)-3-[[(3S,4S)-3-methoxyoxan-4-yl]methyl]-1-propan-2-ylcyclopentyl]methanone (PubChem CID 58305843) has the molecular formula C27H37F4N3O3 and a molecular weight of 527.60 g/mol. Its IUPAC name is [(1S,4S)-7-fluoro-5-[4-(trifluoromethyl)-2-pyridinyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-[(1S,3S)-3-[[(3S,4S)-3-methoxyoxan-4-yl]methyl]-1-propan-2-ylcyclopentyl]methanone.

Molecular Properties

Compound Name[(1S,4S)-7-fluoro-5-[4-(trifluoromethyl)-2-pyridinyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-[(1S,3S)-3-[[(3S,4S)-3-methoxyoxan-4-yl]methyl]-1-propan-2-ylcyclopentyl]methanone
PubChem CID58305843
Molecular FormulaC27H37F4N3O3
Molecular Weight527.60 g/mol
Exact Mass527.28
IUPAC Name[(1S,4S)-7-fluoro-5-[4-(trifluoromethyl)-2-pyridinyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-[(1S,3S)-3-[[(3S,4S)-3-methoxyoxan-4-yl]methyl]-1-propan-2-ylcyclopentyl]methanone
SMILESCO[C@@H]1COCC[C@@H]1C[C@@H]1CC[C@@](C(=O)N2C[C@H]3C(F)[C@@H]2CN3c2cc(C(F)(F)F)ccn2)(C(C)C)C1
InChIInChI=1S/C27H37F4N3O3/c1-16(2)26(7-4-17(12-26)10-18-6-9-37-15-22(18)36-3)25(35)34-14-20-24(28)21(34)13-33(20)23-11-19(5-8-32-23)27(29,30)31/h5,8,11,16-18,20-22,24H,4,6-7,9-10,12-15H2,1-3H3/t17-,18+,20-,21-,22+,24?,26-/m0/s1
InChIKeyXJNPYAIGPZEBDC-VKVWGSGASA-N
XLogP4.72
TPSA54.90 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.60
LogP ≤ 54.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [(1S,4S)-7-fluoro-5-[4-(trifluoromethyl)-2-pyridinyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-[(1S,3S)-3-[[(3S,4S)-3-methoxyoxan-4-yl]methyl]-1-propan-2-ylcyclopentyl]methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1S,4S)-7-fluoro-5-[4-(trifluoromethyl)-2-pyridinyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-[(1S,3S)-3-[[(3S,4S)-3-methoxyoxan-4-yl]methyl]-1-propan-2-ylcyclopentyl]methanone?
The IUPAC name of [(1S,4S)-7-fluoro-5-[4-(trifluoromethyl)-2-pyridinyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-[(1S,3S)-3-[[(3S,4S)-3-methoxyoxan-4-yl]methyl]-1-propan-2-ylcyclopentyl]methanone (CID 58305843) is [(1S,4S)-7-fluoro-5-[4-(trifluoromethyl)-2-pyridinyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-[(1S,3S)-3-[[(3S,4S)-3-methoxyoxan-4-yl]methyl]-1-propan-2-ylcyclopentyl]methanone.
What is the SMILES notation for [(1S,4S)-7-fluoro-5-[4-(trifluoromethyl)-2-pyridinyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-[(1S,3S)-3-[[(3S,4S)-3-methoxyoxan-4-yl]methyl]-1-propan-2-ylcyclopentyl]methanone?
The canonical SMILES for [(1S,4S)-7-fluoro-5-[4-(trifluoromethyl)-2-pyridinyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-[(1S,3S)-3-[[(3S,4S)-3-methoxyoxan-4-yl]methyl]-1-propan-2-ylcyclopentyl]methanone is CO[C@@H]1COCC[C@@H]1C[C@@H]1CC[C@@](C(=O)N2C[C@H]3C(F)[C@@H]2CN3c2cc(C(F)(F)F)ccn2)(C(C)C)C1.
What is the InChIKey of [(1S,4S)-7-fluoro-5-[4-(trifluoromethyl)-2-pyridinyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-[(1S,3S)-3-[[(3S,4S)-3-methoxyoxan-4-yl]methyl]-1-propan-2-ylcyclopentyl]methanone?
The InChIKey is XJNPYAIGPZEBDC-VKVWGSGASA-N. The full InChI is InChI=1S/C27H37F4N3O3/c1-16(2)26(7-4-17(12-26)10-18-6-9-37-15-22(18)36-3)25(35)34-14-20-24(28)21(34)13-33(20)23-11-19(5-8-32-23)27(29,30)31/h5,8,11,16-18,20-22,24H,4,6-7,9-10,12-15H2,1-3H3/t17-,18+,20-,21-,22+,24?,26-/m0/s1.
What are the key properties of [(1S,4S)-7-fluoro-5-[4-(trifluoromethyl)-2-pyridinyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-[(1S,3S)-3-[[(3S,4S)-3-methoxyoxan-4-yl]methyl]-1-propan-2-ylcyclopentyl]methanone?
[(1S,4S)-7-fluoro-5-[4-(trifluoromethyl)-2-pyridinyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-[(1S,3S)-3-[[(3S,4S)-3-methoxyoxan-4-yl]methyl]-1-propan-2-ylcyclopentyl]methanone has a molecular weight of 527.60 g/mol, XLogP of 4.72, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,4S)-7-fluoro-5-[4-(trifluoromethyl)-2-pyridinyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-[(1S,3S)-3-[[(3S,4S)-3-methoxyoxan-4-yl]methyl]-1-propan-2-ylcyclopentyl]methanone is sourced from PubChem (CID 58305843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).