methyl 2-fluoro-5-[(3R)-4-[6-[(5-hydroxy-2-adamantyl)carbamoyl]-2-pyridinyl]-3-methylpiperazin-1-yl]benzoate

C29H35FN4O4 — CID 67468248

IUPACmethyl 2-fluoro-5-[(3R)-4-[6-[(5-hydroxy-2-adamantyl)carbamoyl]-2-pyridinyl]-3-methylpiperazin-1-yl]benzoate
SMILESCOC(=O)c1cc(N2CCN(c3cccc(C(=O)NC4C5CC6CC4CC(O)(C6)C5)n3)[C@H](C)C2)ccc1F
InChIInChI=1S/C29H35FN4O4/c1-17-16-33(21-6-7-23(30)22(12-21)28(36)38-2)8-9-34(17)25-5-3-4-24(31-25)27(35)32-26-19-10-18-11-20(26)15-29(37,13-18)14-19/h3-7,12,17-20,26,37H,8-11,13-16H2,1-2H3,(H,32,35)/t17-,18?,19?,20?,26?,29?/m1/s1
InChIKeyKBWMJKWYWCZWNA-QYJBHAJHSA-N
MW522.62 g/mol
LogP3.39
Rot. Bonds5

About methyl 2-fluoro-5-[(3R)-4-[6-[(5-hydroxy-2-adamantyl)carbamoyl]-2-pyridinyl]-3-methylpiperazin-1-yl]benzoate

methyl 2-fluoro-5-[(3R)-4-[6-[(5-hydroxy-2-adamantyl)carbamoyl]-2-pyridinyl]-3-methylpiperazin-1-yl]benzoate (PubChem CID 67468248) has the molecular formula C29H35FN4O4 and a molecular weight of 522.62 g/mol. Its IUPAC name is methyl 2-fluoro-5-[(3R)-4-[6-[(5-hydroxy-2-adamantyl)carbamoyl]-2-pyridinyl]-3-methylpiperazin-1-yl]benzoate.

Molecular Properties

Compound Namemethyl 2-fluoro-5-[(3R)-4-[6-[(5-hydroxy-2-adamantyl)carbamoyl]-2-pyridinyl]-3-methylpiperazin-1-yl]benzoate
PubChem CID67468248
Molecular FormulaC29H35FN4O4
Molecular Weight522.62 g/mol
Exact Mass522.26
IUPAC Namemethyl 2-fluoro-5-[(3R)-4-[6-[(5-hydroxy-2-adamantyl)carbamoyl]-2-pyridinyl]-3-methylpiperazin-1-yl]benzoate
SMILESCOC(=O)c1cc(N2CCN(c3cccc(C(=O)NC4C5CC6CC4CC(O)(C6)C5)n3)[C@H](C)C2)ccc1F
InChIInChI=1S/C29H35FN4O4/c1-17-16-33(21-6-7-23(30)22(12-21)28(36)38-2)8-9-34(17)25-5-3-4-24(31-25)27(35)32-26-19-10-18-11-20(26)15-29(37,13-18)14-19/h3-7,12,17-20,26,37H,8-11,13-16H2,1-2H3,(H,32,35)/t17-,18?,19?,20?,26?,29?/m1/s1
InChIKeyKBWMJKWYWCZWNA-QYJBHAJHSA-N
XLogP3.39
TPSA95.00 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.62
LogP ≤ 53.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 2-fluoro-5-[(3R)-4-[6-[(5-hydroxy-2-adamantyl)carbamoyl]-2-pyridinyl]-3-methylpiperazin-1-yl]benzoate?
The IUPAC name of methyl 2-fluoro-5-[(3R)-4-[6-[(5-hydroxy-2-adamantyl)carbamoyl]-2-pyridinyl]-3-methylpiperazin-1-yl]benzoate (CID 67468248) is methyl 2-fluoro-5-[(3R)-4-[6-[(5-hydroxy-2-adamantyl)carbamoyl]-2-pyridinyl]-3-methylpiperazin-1-yl]benzoate.
What is the SMILES notation for methyl 2-fluoro-5-[(3R)-4-[6-[(5-hydroxy-2-adamantyl)carbamoyl]-2-pyridinyl]-3-methylpiperazin-1-yl]benzoate?
The canonical SMILES for methyl 2-fluoro-5-[(3R)-4-[6-[(5-hydroxy-2-adamantyl)carbamoyl]-2-pyridinyl]-3-methylpiperazin-1-yl]benzoate is COC(=O)c1cc(N2CCN(c3cccc(C(=O)NC4C5CC6CC4CC(O)(C6)C5)n3)[C@H](C)C2)ccc1F.
What is the InChIKey of methyl 2-fluoro-5-[(3R)-4-[6-[(5-hydroxy-2-adamantyl)carbamoyl]-2-pyridinyl]-3-methylpiperazin-1-yl]benzoate?
The InChIKey is KBWMJKWYWCZWNA-QYJBHAJHSA-N. The full InChI is InChI=1S/C29H35FN4O4/c1-17-16-33(21-6-7-23(30)22(12-21)28(36)38-2)8-9-34(17)25-5-3-4-24(31-25)27(35)32-26-19-10-18-11-20(26)15-29(37,13-18)14-19/h3-7,12,17-20,26,37H,8-11,13-16H2,1-2H3,(H,32,35)/t17-,18?,19?,20?,26?,29?/m1/s1.
What are the key properties of methyl 2-fluoro-5-[(3R)-4-[6-[(5-hydroxy-2-adamantyl)carbamoyl]-2-pyridinyl]-3-methylpiperazin-1-yl]benzoate?
methyl 2-fluoro-5-[(3R)-4-[6-[(5-hydroxy-2-adamantyl)carbamoyl]-2-pyridinyl]-3-methylpiperazin-1-yl]benzoate has a molecular weight of 522.62 g/mol, XLogP of 3.39, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-fluoro-5-[(3R)-4-[6-[(5-hydroxy-2-adamantyl)carbamoyl]-2-pyridinyl]-3-methylpiperazin-1-yl]benzoate is sourced from PubChem (CID 67468248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).