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1-[(1S,2S)-2-[5-[[(1R)-4-[2,6-dimethyl-4-(oxan-4-ylmethoxy)phenyl]-7-fluoro-2,3-dihydro-1H-inden-1-yl]amino]pyrazin-2-yl]cyclopropyl]ethanone

C32H36FN3O3 — CID 158412597

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC1-[(1S,2S)-2-[5-[[(1R)-4-[2,6-dimethyl-4-(oxan-4-ylmethoxy)phenyl]-7-fluoro-2,3-dihydro-1H-inden-1-yl]amino]pyrazin-2-yl]cyclopropyl]ethanone
SMILESCC(=O)[C@H]1C[C@@H]1c1cnc(N[C@@H]2CCc3c(-c4c(C)cc(OCC5CCOCC5)cc4C)ccc(F)c32)cn1
InChIInChI=1S/C32H36FN3O3/c1-18-12-22(39-17-21-8-10-38-11-9-21)13-19(2)31(18)23-4-6-27(33)32-24(23)5-7-28(32)36-30-16-34-29(15-35-30)26-14-25(26)20(3)37/h4,6,12-13,15-16,21,25-26,28H,5,7-11,14,17H2,1-3H3,(H,35,36)/t25-,26+,28-/m1/s1
InChIKeyUXQJOWVGEPQIHF-FULLSBAXSA-N
MW529.66 g/mol
LogP6.50
Rot. Bonds8

About 1-[(1S,2S)-2-[5-[[(1R)-4-[2,6-dimethyl-4-(oxan-4-ylmethoxy)phenyl]-7-fluoro-2,3-dihydro-1H-inden-1-yl]amino]pyrazin-2-yl]cyclopropyl]ethanone

1-[(1S,2S)-2-[5-[[(1R)-4-[2,6-dimethyl-4-(oxan-4-ylmethoxy)phenyl]-7-fluoro-2,3-dihydro-1H-inden-1-yl]amino]pyrazin-2-yl]cyclopropyl]ethanone (PubChem CID 158412597) has the molecular formula C32H36FN3O3 and a molecular weight of 529.66 g/mol. Its IUPAC name is 1-[(1S,2S)-2-[5-[[(1R)-4-[2,6-dimethyl-4-(oxan-4-ylmethoxy)phenyl]-7-fluoro-2,3-dihydro-1H-inden-1-yl]amino]pyrazin-2-yl]cyclopropyl]ethanone.

Molecular Properties

Compound Name1-[(1S,2S)-2-[5-[[(1R)-4-[2,6-dimethyl-4-(oxan-4-ylmethoxy)phenyl]-7-fluoro-2,3-dihydro-1H-inden-1-yl]amino]pyrazin-2-yl]cyclopropyl]ethanone
PubChem CID158412597
Molecular FormulaC32H36FN3O3
Molecular Weight529.66 g/mol
Exact Mass529.27
IUPAC Name1-[(1S,2S)-2-[5-[[(1R)-4-[2,6-dimethyl-4-(oxan-4-ylmethoxy)phenyl]-7-fluoro-2,3-dihydro-1H-inden-1-yl]amino]pyrazin-2-yl]cyclopropyl]ethanone
SMILESCC(=O)[C@H]1C[C@@H]1c1cnc(N[C@@H]2CCc3c(-c4c(C)cc(OCC5CCOCC5)cc4C)ccc(F)c32)cn1
InChIInChI=1S/C32H36FN3O3/c1-18-12-22(39-17-21-8-10-38-11-9-21)13-19(2)31(18)23-4-6-27(33)32-24(23)5-7-28(32)36-30-16-34-29(15-35-30)26-14-25(26)20(3)37/h4,6,12-13,15-16,21,25-26,28H,5,7-11,14,17H2,1-3H3,(H,35,36)/t25-,26+,28-/m1/s1
InChIKeyUXQJOWVGEPQIHF-FULLSBAXSA-N
XLogP6.50
TPSA73.34 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.66
LogP ≤ 56.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 1-[(1S,2S)-2-[5-[[(1R)-4-[2,6-dimethyl-4-(oxan-4-ylmethoxy)phenyl]-7-fluoro-2,3-dihydro-1H-inden-1-yl]amino]pyrazin-2-yl]cyclopropyl]ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[(1S,2S)-2-[5-[[(1R)-4-[2,6-dimethyl-4-(oxan-4-ylmethoxy)phenyl]-7-fluoro-2,3-dihydro-1H-inden-1-yl]amino]pyrazin-2-yl]cyclopropyl]ethanone?
The IUPAC name of 1-[(1S,2S)-2-[5-[[(1R)-4-[2,6-dimethyl-4-(oxan-4-ylmethoxy)phenyl]-7-fluoro-2,3-dihydro-1H-inden-1-yl]amino]pyrazin-2-yl]cyclopropyl]ethanone (CID 158412597) is 1-[(1S,2S)-2-[5-[[(1R)-4-[2,6-dimethyl-4-(oxan-4-ylmethoxy)phenyl]-7-fluoro-2,3-dihydro-1H-inden-1-yl]amino]pyrazin-2-yl]cyclopropyl]ethanone.
What is the SMILES notation for 1-[(1S,2S)-2-[5-[[(1R)-4-[2,6-dimethyl-4-(oxan-4-ylmethoxy)phenyl]-7-fluoro-2,3-dihydro-1H-inden-1-yl]amino]pyrazin-2-yl]cyclopropyl]ethanone?
The canonical SMILES for 1-[(1S,2S)-2-[5-[[(1R)-4-[2,6-dimethyl-4-(oxan-4-ylmethoxy)phenyl]-7-fluoro-2,3-dihydro-1H-inden-1-yl]amino]pyrazin-2-yl]cyclopropyl]ethanone is CC(=O)[C@H]1C[C@@H]1c1cnc(N[C@@H]2CCc3c(-c4c(C)cc(OCC5CCOCC5)cc4C)ccc(F)c32)cn1.
What is the InChIKey of 1-[(1S,2S)-2-[5-[[(1R)-4-[2,6-dimethyl-4-(oxan-4-ylmethoxy)phenyl]-7-fluoro-2,3-dihydro-1H-inden-1-yl]amino]pyrazin-2-yl]cyclopropyl]ethanone?
The InChIKey is UXQJOWVGEPQIHF-FULLSBAXSA-N. The full InChI is InChI=1S/C32H36FN3O3/c1-18-12-22(39-17-21-8-10-38-11-9-21)13-19(2)31(18)23-4-6-27(33)32-24(23)5-7-28(32)36-30-16-34-29(15-35-30)26-14-25(26)20(3)37/h4,6,12-13,15-16,21,25-26,28H,5,7-11,14,17H2,1-3H3,(H,35,36)/t25-,26+,28-/m1/s1.
What are the key properties of 1-[(1S,2S)-2-[5-[[(1R)-4-[2,6-dimethyl-4-(oxan-4-ylmethoxy)phenyl]-7-fluoro-2,3-dihydro-1H-inden-1-yl]amino]pyrazin-2-yl]cyclopropyl]ethanone?
1-[(1S,2S)-2-[5-[[(1R)-4-[2,6-dimethyl-4-(oxan-4-ylmethoxy)phenyl]-7-fluoro-2,3-dihydro-1H-inden-1-yl]amino]pyrazin-2-yl]cyclopropyl]ethanone has a molecular weight of 529.66 g/mol, XLogP of 6.50, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S,2S)-2-[5-[[(1R)-4-[2,6-dimethyl-4-(oxan-4-ylmethoxy)phenyl]-7-fluoro-2,3-dihydro-1H-inden-1-yl]amino]pyrazin-2-yl]cyclopropyl]ethanone is sourced from PubChem (CID 158412597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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