[1-[2-[5-[(4-fluorophenyl)methyl]-3-pyridin-4-ylpyrazol-1-yl]acetyl]piperidin-4-yl]methyl-methylcarbamic acid

C25H28FN5O3 — CID 67092189

IUPAC[1-[2-[5-[(4-fluorophenyl)methyl]-3-pyridin-4-ylpyrazol-1-yl]acetyl]piperidin-4-yl]methyl-methylcarbamic acid
SMILESCN(CC1CCN(C(=O)Cn2nc(-c3ccncc3)cc2Cc2ccc(F)cc2)CC1)C(=O)O
InChIInChI=1S/C25H28FN5O3/c1-29(25(33)34)16-19-8-12-30(13-9-19)24(32)17-31-22(14-18-2-4-21(26)5-3-18)15-23(28-31)20-6-10-27-11-7-20/h2-7,10-11,15,19H,8-9,12-14,16-17H2,1H3,(H,33,34)
InChIKeyHKEBYTXKTFRINX-UHFFFAOYSA-N
MW465.53 g/mol
LogP3.52
Rot. Bonds7

About [1-[2-[5-[(4-fluorophenyl)methyl]-3-pyridin-4-ylpyrazol-1-yl]acetyl]piperidin-4-yl]methyl-methylcarbamic acid

[1-[2-[5-[(4-fluorophenyl)methyl]-3-pyridin-4-ylpyrazol-1-yl]acetyl]piperidin-4-yl]methyl-methylcarbamic acid (PubChem CID 67092189) has the molecular formula C25H28FN5O3 and a molecular weight of 465.53 g/mol. Its IUPAC name is [1-[2-[5-[(4-fluorophenyl)methyl]-3-pyridin-4-ylpyrazol-1-yl]acetyl]piperidin-4-yl]methyl-methylcarbamic acid.

Molecular Properties

Compound Name[1-[2-[5-[(4-fluorophenyl)methyl]-3-pyridin-4-ylpyrazol-1-yl]acetyl]piperidin-4-yl]methyl-methylcarbamic acid
PubChem CID67092189
Molecular FormulaC25H28FN5O3
Molecular Weight465.53 g/mol
Exact Mass465.22
IUPAC Name[1-[2-[5-[(4-fluorophenyl)methyl]-3-pyridin-4-ylpyrazol-1-yl]acetyl]piperidin-4-yl]methyl-methylcarbamic acid
SMILESCN(CC1CCN(C(=O)Cn2nc(-c3ccncc3)cc2Cc2ccc(F)cc2)CC1)C(=O)O
InChIInChI=1S/C25H28FN5O3/c1-29(25(33)34)16-19-8-12-30(13-9-19)24(32)17-31-22(14-18-2-4-21(26)5-3-18)15-23(28-31)20-6-10-27-11-7-20/h2-7,10-11,15,19H,8-9,12-14,16-17H2,1H3,(H,33,34)
InChIKeyHKEBYTXKTFRINX-UHFFFAOYSA-N
XLogP3.52
TPSA91.56 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.53
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [1-[2-[5-[(4-fluorophenyl)methyl]-3-pyridin-4-ylpyrazol-1-yl]acetyl]piperidin-4-yl]methyl-methylcarbamic acid?
The IUPAC name of [1-[2-[5-[(4-fluorophenyl)methyl]-3-pyridin-4-ylpyrazol-1-yl]acetyl]piperidin-4-yl]methyl-methylcarbamic acid (CID 67092189) is [1-[2-[5-[(4-fluorophenyl)methyl]-3-pyridin-4-ylpyrazol-1-yl]acetyl]piperidin-4-yl]methyl-methylcarbamic acid.
What is the SMILES notation for [1-[2-[5-[(4-fluorophenyl)methyl]-3-pyridin-4-ylpyrazol-1-yl]acetyl]piperidin-4-yl]methyl-methylcarbamic acid?
The canonical SMILES for [1-[2-[5-[(4-fluorophenyl)methyl]-3-pyridin-4-ylpyrazol-1-yl]acetyl]piperidin-4-yl]methyl-methylcarbamic acid is CN(CC1CCN(C(=O)Cn2nc(-c3ccncc3)cc2Cc2ccc(F)cc2)CC1)C(=O)O.
What is the InChIKey of [1-[2-[5-[(4-fluorophenyl)methyl]-3-pyridin-4-ylpyrazol-1-yl]acetyl]piperidin-4-yl]methyl-methylcarbamic acid?
The InChIKey is HKEBYTXKTFRINX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28FN5O3/c1-29(25(33)34)16-19-8-12-30(13-9-19)24(32)17-31-22(14-18-2-4-21(26)5-3-18)15-23(28-31)20-6-10-27-11-7-20/h2-7,10-11,15,19H,8-9,12-14,16-17H2,1H3,(H,33,34).
What are the key properties of [1-[2-[5-[(4-fluorophenyl)methyl]-3-pyridin-4-ylpyrazol-1-yl]acetyl]piperidin-4-yl]methyl-methylcarbamic acid?
[1-[2-[5-[(4-fluorophenyl)methyl]-3-pyridin-4-ylpyrazol-1-yl]acetyl]piperidin-4-yl]methyl-methylcarbamic acid has a molecular weight of 465.53 g/mol, XLogP of 3.52, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[2-[5-[(4-fluorophenyl)methyl]-3-pyridin-4-ylpyrazol-1-yl]acetyl]piperidin-4-yl]methyl-methylcarbamic acid is sourced from PubChem (CID 67092189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).