2-[5-[(4-fluorophenyl)methyl]-3-pyridin-4-ylpyrazol-1-yl]-1-(4-pyrrol-1-ylpiperidin-1-yl)ethanone

C26H26FN5O — CID 141198890

IUPAC2-[5-[(4-fluorophenyl)methyl]-3-pyridin-4-ylpyrazol-1-yl]-1-(4-pyrrol-1-ylpiperidin-1-yl)ethanone
SMILESO=C(Cn1nc(-c2ccncc2)cc1Cc1ccc(F)cc1)N1CCC(n2cccc2)CC1
InChIInChI=1S/C26H26FN5O/c27-22-5-3-20(4-6-22)17-24-18-25(21-7-11-28-12-8-21)29-32(24)19-26(33)31-15-9-23(10-16-31)30-13-1-2-14-30/h1-8,11-14,18,23H,9-10,15-17,19H2
InChIKeyVUNWERIDFYKGSI-UHFFFAOYSA-N
MW443.53 g/mol
LogP4.34
Rot. Bonds6

About 2-[5-[(4-fluorophenyl)methyl]-3-pyridin-4-ylpyrazol-1-yl]-1-(4-pyrrol-1-ylpiperidin-1-yl)ethanone

2-[5-[(4-fluorophenyl)methyl]-3-pyridin-4-ylpyrazol-1-yl]-1-(4-pyrrol-1-ylpiperidin-1-yl)ethanone (PubChem CID 141198890) has the molecular formula C26H26FN5O and a molecular weight of 443.53 g/mol. Its IUPAC name is 2-[5-[(4-fluorophenyl)methyl]-3-pyridin-4-ylpyrazol-1-yl]-1-(4-pyrrol-1-ylpiperidin-1-yl)ethanone.

Molecular Properties

Compound Name2-[5-[(4-fluorophenyl)methyl]-3-pyridin-4-ylpyrazol-1-yl]-1-(4-pyrrol-1-ylpiperidin-1-yl)ethanone
PubChem CID141198890
Molecular FormulaC26H26FN5O
Molecular Weight443.53 g/mol
Exact Mass443.21
IUPAC Name2-[5-[(4-fluorophenyl)methyl]-3-pyridin-4-ylpyrazol-1-yl]-1-(4-pyrrol-1-ylpiperidin-1-yl)ethanone
SMILESO=C(Cn1nc(-c2ccncc2)cc1Cc1ccc(F)cc1)N1CCC(n2cccc2)CC1
InChIInChI=1S/C26H26FN5O/c27-22-5-3-20(4-6-22)17-24-18-25(21-7-11-28-12-8-21)29-32(24)19-26(33)31-15-9-23(10-16-31)30-13-1-2-14-30/h1-8,11-14,18,23H,9-10,15-17,19H2
InChIKeyVUNWERIDFYKGSI-UHFFFAOYSA-N
XLogP4.34
TPSA55.95 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.53
LogP ≤ 54.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[5-[(4-fluorophenyl)methyl]-3-pyridin-4-ylpyrazol-1-yl]-1-(4-pyrrol-1-ylpiperidin-1-yl)ethanone?
The IUPAC name of 2-[5-[(4-fluorophenyl)methyl]-3-pyridin-4-ylpyrazol-1-yl]-1-(4-pyrrol-1-ylpiperidin-1-yl)ethanone (CID 141198890) is 2-[5-[(4-fluorophenyl)methyl]-3-pyridin-4-ylpyrazol-1-yl]-1-(4-pyrrol-1-ylpiperidin-1-yl)ethanone.
What is the SMILES notation for 2-[5-[(4-fluorophenyl)methyl]-3-pyridin-4-ylpyrazol-1-yl]-1-(4-pyrrol-1-ylpiperidin-1-yl)ethanone?
The canonical SMILES for 2-[5-[(4-fluorophenyl)methyl]-3-pyridin-4-ylpyrazol-1-yl]-1-(4-pyrrol-1-ylpiperidin-1-yl)ethanone is O=C(Cn1nc(-c2ccncc2)cc1Cc1ccc(F)cc1)N1CCC(n2cccc2)CC1.
What is the InChIKey of 2-[5-[(4-fluorophenyl)methyl]-3-pyridin-4-ylpyrazol-1-yl]-1-(4-pyrrol-1-ylpiperidin-1-yl)ethanone?
The InChIKey is VUNWERIDFYKGSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26FN5O/c27-22-5-3-20(4-6-22)17-24-18-25(21-7-11-28-12-8-21)29-32(24)19-26(33)31-15-9-23(10-16-31)30-13-1-2-14-30/h1-8,11-14,18,23H,9-10,15-17,19H2.
What are the key properties of 2-[5-[(4-fluorophenyl)methyl]-3-pyridin-4-ylpyrazol-1-yl]-1-(4-pyrrol-1-ylpiperidin-1-yl)ethanone?
2-[5-[(4-fluorophenyl)methyl]-3-pyridin-4-ylpyrazol-1-yl]-1-(4-pyrrol-1-ylpiperidin-1-yl)ethanone has a molecular weight of 443.53 g/mol, XLogP of 4.34, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[(4-fluorophenyl)methyl]-3-pyridin-4-ylpyrazol-1-yl]-1-(4-pyrrol-1-ylpiperidin-1-yl)ethanone is sourced from PubChem (CID 141198890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).