1-[4-[[(1S,3R)-5-fluoro-2-adamantyl]amino]-7H-cyclopenta[b]pyridin-3-yl]propan-1-one

C21H25FN2O — CID 58146338

IUPAC1-[4-[[(1S,3R)-5-fluoro-2-adamantyl]amino]-7H-cyclopenta[b]pyridin-3-yl]propan-1-one
SMILESCCC(=O)c1cnc2c(c1NC1[C@@H]3CC4C[C@H]1CC(F)(C4)C3)C=CC2
InChIInChI=1S/C21H25FN2O/c1-2-18(25)16-11-23-17-5-3-4-15(17)20(16)24-19-13-6-12-7-14(19)10-21(22,8-12)9-13/h3-4,11-14,19H,2,5-10H2,1H3,(H,23,24)/t12?,13-,14+,19?,21?
InChIKeyHAFUWXSUFAWUMC-MIRYRMOTSA-N
MW340.44 g/mol
LogP4.57
Rot. Bonds4

About 1-[4-[[(1S,3R)-5-fluoro-2-adamantyl]amino]-7H-cyclopenta[b]pyridin-3-yl]propan-1-one

1-[4-[[(1S,3R)-5-fluoro-2-adamantyl]amino]-7H-cyclopenta[b]pyridin-3-yl]propan-1-one (PubChem CID 58146338) has the molecular formula C21H25FN2O and a molecular weight of 340.44 g/mol. Its IUPAC name is 1-[4-[[(1S,3R)-5-fluoro-2-adamantyl]amino]-7H-cyclopenta[b]pyridin-3-yl]propan-1-one.

Molecular Properties

Compound Name1-[4-[[(1S,3R)-5-fluoro-2-adamantyl]amino]-7H-cyclopenta[b]pyridin-3-yl]propan-1-one
PubChem CID58146338
Molecular FormulaC21H25FN2O
Molecular Weight340.44 g/mol
Exact Mass340.20
IUPAC Name1-[4-[[(1S,3R)-5-fluoro-2-adamantyl]amino]-7H-cyclopenta[b]pyridin-3-yl]propan-1-one
SMILESCCC(=O)c1cnc2c(c1NC1[C@@H]3CC4C[C@H]1CC(F)(C4)C3)C=CC2
InChIInChI=1S/C21H25FN2O/c1-2-18(25)16-11-23-17-5-3-4-15(17)20(16)24-19-13-6-12-7-14(19)10-21(22,8-12)9-13/h3-4,11-14,19H,2,5-10H2,1H3,(H,23,24)/t12?,13-,14+,19?,21?
InChIKeyHAFUWXSUFAWUMC-MIRYRMOTSA-N
XLogP4.57
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.44
LogP ≤ 54.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[[(1S,3R)-5-fluoro-2-adamantyl]amino]-7H-cyclopenta[b]pyridin-3-yl]propan-1-one?
The IUPAC name of 1-[4-[[(1S,3R)-5-fluoro-2-adamantyl]amino]-7H-cyclopenta[b]pyridin-3-yl]propan-1-one (CID 58146338) is 1-[4-[[(1S,3R)-5-fluoro-2-adamantyl]amino]-7H-cyclopenta[b]pyridin-3-yl]propan-1-one.
What is the SMILES notation for 1-[4-[[(1S,3R)-5-fluoro-2-adamantyl]amino]-7H-cyclopenta[b]pyridin-3-yl]propan-1-one?
The canonical SMILES for 1-[4-[[(1S,3R)-5-fluoro-2-adamantyl]amino]-7H-cyclopenta[b]pyridin-3-yl]propan-1-one is CCC(=O)c1cnc2c(c1NC1[C@@H]3CC4C[C@H]1CC(F)(C4)C3)C=CC2.
What is the InChIKey of 1-[4-[[(1S,3R)-5-fluoro-2-adamantyl]amino]-7H-cyclopenta[b]pyridin-3-yl]propan-1-one?
The InChIKey is HAFUWXSUFAWUMC-MIRYRMOTSA-N. The full InChI is InChI=1S/C21H25FN2O/c1-2-18(25)16-11-23-17-5-3-4-15(17)20(16)24-19-13-6-12-7-14(19)10-21(22,8-12)9-13/h3-4,11-14,19H,2,5-10H2,1H3,(H,23,24)/t12?,13-,14+,19?,21?.
What are the key properties of 1-[4-[[(1S,3R)-5-fluoro-2-adamantyl]amino]-7H-cyclopenta[b]pyridin-3-yl]propan-1-one?
1-[4-[[(1S,3R)-5-fluoro-2-adamantyl]amino]-7H-cyclopenta[b]pyridin-3-yl]propan-1-one has a molecular weight of 340.44 g/mol, XLogP of 4.57, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[(1S,3R)-5-fluoro-2-adamantyl]amino]-7H-cyclopenta[b]pyridin-3-yl]propan-1-one is sourced from PubChem (CID 58146338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).