3-[2-[(1-acetylpiperidin-4-yl)amino]cyclopropyl]-N-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]benzamide

C27H30FN5O2 — CID 118304155

IUPAC3-[2-[(1-acetylpiperidin-4-yl)amino]cyclopropyl]-N-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]benzamide
SMILESCC(=O)N1CCC(NC2CC2c2cccc(C(=O)Nc3cnn(Cc4ccc(F)cc4)c3)c2)CC1
InChIInChI=1S/C27H30FN5O2/c1-18(34)32-11-9-23(10-12-32)30-26-14-25(26)20-3-2-4-21(13-20)27(35)31-24-15-29-33(17-24)16-19-5-7-22(28)8-6-19/h2-8,13,15,17,23,25-26,30H,9-12,14,16H2,1H3,(H,31,35)
InChIKeySYYMFIOLDOIIML-UHFFFAOYSA-N
MW475.57 g/mol
LogP3.78
Rot. Bonds7

About 3-[2-[(1-acetylpiperidin-4-yl)amino]cyclopropyl]-N-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]benzamide

3-[2-[(1-acetylpiperidin-4-yl)amino]cyclopropyl]-N-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]benzamide (PubChem CID 118304155) has the molecular formula C27H30FN5O2 and a molecular weight of 475.57 g/mol. Its IUPAC name is 3-[2-[(1-acetylpiperidin-4-yl)amino]cyclopropyl]-N-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]benzamide.

Molecular Properties

Compound Name3-[2-[(1-acetylpiperidin-4-yl)amino]cyclopropyl]-N-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]benzamide
PubChem CID118304155
Molecular FormulaC27H30FN5O2
Molecular Weight475.57 g/mol
Exact Mass475.24
IUPAC Name3-[2-[(1-acetylpiperidin-4-yl)amino]cyclopropyl]-N-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]benzamide
SMILESCC(=O)N1CCC(NC2CC2c2cccc(C(=O)Nc3cnn(Cc4ccc(F)cc4)c3)c2)CC1
InChIInChI=1S/C27H30FN5O2/c1-18(34)32-11-9-23(10-12-32)30-26-14-25(26)20-3-2-4-21(13-20)27(35)31-24-15-29-33(17-24)16-19-5-7-22(28)8-6-19/h2-8,13,15,17,23,25-26,30H,9-12,14,16H2,1H3,(H,31,35)
InChIKeySYYMFIOLDOIIML-UHFFFAOYSA-N
XLogP3.78
TPSA79.26 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.57
LogP ≤ 53.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[(1-acetylpiperidin-4-yl)amino]cyclopropyl]-N-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]benzamide?
The IUPAC name of 3-[2-[(1-acetylpiperidin-4-yl)amino]cyclopropyl]-N-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]benzamide (CID 118304155) is 3-[2-[(1-acetylpiperidin-4-yl)amino]cyclopropyl]-N-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]benzamide.
What is the SMILES notation for 3-[2-[(1-acetylpiperidin-4-yl)amino]cyclopropyl]-N-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]benzamide?
The canonical SMILES for 3-[2-[(1-acetylpiperidin-4-yl)amino]cyclopropyl]-N-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]benzamide is CC(=O)N1CCC(NC2CC2c2cccc(C(=O)Nc3cnn(Cc4ccc(F)cc4)c3)c2)CC1.
What is the InChIKey of 3-[2-[(1-acetylpiperidin-4-yl)amino]cyclopropyl]-N-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]benzamide?
The InChIKey is SYYMFIOLDOIIML-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30FN5O2/c1-18(34)32-11-9-23(10-12-32)30-26-14-25(26)20-3-2-4-21(13-20)27(35)31-24-15-29-33(17-24)16-19-5-7-22(28)8-6-19/h2-8,13,15,17,23,25-26,30H,9-12,14,16H2,1H3,(H,31,35).
What are the key properties of 3-[2-[(1-acetylpiperidin-4-yl)amino]cyclopropyl]-N-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]benzamide?
3-[2-[(1-acetylpiperidin-4-yl)amino]cyclopropyl]-N-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]benzamide has a molecular weight of 475.57 g/mol, XLogP of 3.78, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(1-acetylpiperidin-4-yl)amino]cyclopropyl]-N-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]benzamide is sourced from PubChem (CID 118304155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).