3-(3-fluorophenyl)-1-[4-[(5-hydroxy-2-adamantyl)amino]-7H-cyclopenta[b]pyridin-3-yl]propan-1-one

C27H29FN2O2 — CID 58146725

IUPAC3-(3-fluorophenyl)-1-[4-[(5-hydroxy-2-adamantyl)amino]-7H-cyclopenta[b]pyridin-3-yl]propan-1-one
SMILESO=C(CCc1cccc(F)c1)c1cnc2c(c1NC1C3CC4CC1CC(O)(C4)C3)C=CC2
InChIInChI=1S/C27H29FN2O2/c28-20-4-1-3-16(11-20)7-8-24(31)22-15-29-23-6-2-5-21(23)26(22)30-25-18-9-17-10-19(25)14-27(32,12-17)13-18/h1-5,11,15,17-19,25,32H,6-10,12-14H2,(H,29,30)
InChIKeyUTXMJGKXFZDUMF-UHFFFAOYSA-N
MW432.54 g/mol
LogP4.96
Rot. Bonds6

About 3-(3-fluorophenyl)-1-[4-[(5-hydroxy-2-adamantyl)amino]-7H-cyclopenta[b]pyridin-3-yl]propan-1-one

3-(3-fluorophenyl)-1-[4-[(5-hydroxy-2-adamantyl)amino]-7H-cyclopenta[b]pyridin-3-yl]propan-1-one (PubChem CID 58146725) has the molecular formula C27H29FN2O2 and a molecular weight of 432.54 g/mol. Its IUPAC name is 3-(3-fluorophenyl)-1-[4-[(5-hydroxy-2-adamantyl)amino]-7H-cyclopenta[b]pyridin-3-yl]propan-1-one.

Molecular Properties

Compound Name3-(3-fluorophenyl)-1-[4-[(5-hydroxy-2-adamantyl)amino]-7H-cyclopenta[b]pyridin-3-yl]propan-1-one
PubChem CID58146725
Molecular FormulaC27H29FN2O2
Molecular Weight432.54 g/mol
Exact Mass432.22
IUPAC Name3-(3-fluorophenyl)-1-[4-[(5-hydroxy-2-adamantyl)amino]-7H-cyclopenta[b]pyridin-3-yl]propan-1-one
SMILESO=C(CCc1cccc(F)c1)c1cnc2c(c1NC1C3CC4CC1CC(O)(C4)C3)C=CC2
InChIInChI=1S/C27H29FN2O2/c28-20-4-1-3-16(11-20)7-8-24(31)22-15-29-23-6-2-5-21(23)26(22)30-25-18-9-17-10-19(25)14-27(32,12-17)13-18/h1-5,11,15,17-19,25,32H,6-10,12-14H2,(H,29,30)
InChIKeyUTXMJGKXFZDUMF-UHFFFAOYSA-N
XLogP4.96
TPSA62.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.54
LogP ≤ 54.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(3-fluorophenyl)-1-[4-[(5-hydroxy-2-adamantyl)amino]-7H-cyclopenta[b]pyridin-3-yl]propan-1-one?
The IUPAC name of 3-(3-fluorophenyl)-1-[4-[(5-hydroxy-2-adamantyl)amino]-7H-cyclopenta[b]pyridin-3-yl]propan-1-one (CID 58146725) is 3-(3-fluorophenyl)-1-[4-[(5-hydroxy-2-adamantyl)amino]-7H-cyclopenta[b]pyridin-3-yl]propan-1-one.
What is the SMILES notation for 3-(3-fluorophenyl)-1-[4-[(5-hydroxy-2-adamantyl)amino]-7H-cyclopenta[b]pyridin-3-yl]propan-1-one?
The canonical SMILES for 3-(3-fluorophenyl)-1-[4-[(5-hydroxy-2-adamantyl)amino]-7H-cyclopenta[b]pyridin-3-yl]propan-1-one is O=C(CCc1cccc(F)c1)c1cnc2c(c1NC1C3CC4CC1CC(O)(C4)C3)C=CC2.
What is the InChIKey of 3-(3-fluorophenyl)-1-[4-[(5-hydroxy-2-adamantyl)amino]-7H-cyclopenta[b]pyridin-3-yl]propan-1-one?
The InChIKey is UTXMJGKXFZDUMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29FN2O2/c28-20-4-1-3-16(11-20)7-8-24(31)22-15-29-23-6-2-5-21(23)26(22)30-25-18-9-17-10-19(25)14-27(32,12-17)13-18/h1-5,11,15,17-19,25,32H,6-10,12-14H2,(H,29,30).
What are the key properties of 3-(3-fluorophenyl)-1-[4-[(5-hydroxy-2-adamantyl)amino]-7H-cyclopenta[b]pyridin-3-yl]propan-1-one?
3-(3-fluorophenyl)-1-[4-[(5-hydroxy-2-adamantyl)amino]-7H-cyclopenta[b]pyridin-3-yl]propan-1-one has a molecular weight of 432.54 g/mol, XLogP of 4.96, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-fluorophenyl)-1-[4-[(5-hydroxy-2-adamantyl)amino]-7H-cyclopenta[b]pyridin-3-yl]propan-1-one is sourced from PubChem (CID 58146725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).