2-fluoro-N-[2-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-6-ylmethylamino)ethyl]benzamide

C16H20FN5O — CID 154775783

IUPAC2-fluoro-N-[2-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-6-ylmethylamino)ethyl]benzamide
SMILESO=C(NCCNCC1CNc2ccnn2C1)c1ccccc1F
InChIInChI=1S/C16H20FN5O/c17-14-4-2-1-3-13(14)16(23)19-8-7-18-9-12-10-20-15-5-6-21-22(15)11-12/h1-6,12,18,20H,7-11H2,(H,19,23)
InChIKeySIVZOYBINNCZMP-UHFFFAOYSA-N
MW317.37 g/mol
LogP1.08
Rot. Bonds6

About 2-fluoro-N-[2-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-6-ylmethylamino)ethyl]benzamide

2-fluoro-N-[2-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-6-ylmethylamino)ethyl]benzamide (PubChem CID 154775783) has the molecular formula C16H20FN5O and a molecular weight of 317.37 g/mol. Its IUPAC name is 2-fluoro-N-[2-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-6-ylmethylamino)ethyl]benzamide.

Molecular Properties

Compound Name2-fluoro-N-[2-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-6-ylmethylamino)ethyl]benzamide
PubChem CID154775783
Molecular FormulaC16H20FN5O
Molecular Weight317.37 g/mol
Exact Mass317.17
IUPAC Name2-fluoro-N-[2-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-6-ylmethylamino)ethyl]benzamide
SMILESO=C(NCCNCC1CNc2ccnn2C1)c1ccccc1F
InChIInChI=1S/C16H20FN5O/c17-14-4-2-1-3-13(14)16(23)19-8-7-18-9-12-10-20-15-5-6-21-22(15)11-12/h1-6,12,18,20H,7-11H2,(H,19,23)
InChIKeySIVZOYBINNCZMP-UHFFFAOYSA-N
XLogP1.08
TPSA70.98 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.37
LogP ≤ 51.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-(1-methylpyrazol-4-yl)-N-[[(6S)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-6-yl]methyl]ethanamine
CID 136905121
2-(4,6-dimethylpyrimidin-2-yl)-N-[[(6R)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-6-yl]methyl]ethanamine
CID 136905595
3-(2-methylbenzimidazol-1-yl)-N-[[(6R)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-6-yl]methyl]propan-1-amine
CID 136905548
(6R)-6-[[3-(2-fluorophenoxy)propylamino]methyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 136727618
N-[2-(1,3-dioxan-2-yl)ethyl]-2-fluorobenzamide
CID 110370059
1-[(2R,3S)-2-phenyloxan-3-yl]-N-[[(6S)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-6-yl]methyl]methanamine
CID 137225330
N-[2-[(2-chlorobenzoyl)amino]ethyl]-2-fluorobenzamide
CID 108538189
2-fluoro-N-(2-piperidin-4-ylethyl)benzamide
CID 54943614
2-fluoro-N-[2-(thiophen-2-ylmethylamino)ethyl]benzamide
CID 3156882
1-[(3S)-1-(4-chlorophenyl)pyrrolidin-3-yl]-N-[[(6R)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-6-yl]methyl]methanamine
CID 136905429
N-[[(3S)-1-cyclopropylpyrrolidin-3-yl]methyl]-2-fluorobenzamide
CID 93422584
ethane;2-fluoro-N-[(5-methylpyrrolidin-3-yl)methyl]benzamide
CID 171817523

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-N-[2-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-6-ylmethylamino)ethyl]benzamide?
The IUPAC name of 2-fluoro-N-[2-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-6-ylmethylamino)ethyl]benzamide (CID 154775783) is 2-fluoro-N-[2-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-6-ylmethylamino)ethyl]benzamide.
What is the SMILES notation for 2-fluoro-N-[2-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-6-ylmethylamino)ethyl]benzamide?
The canonical SMILES for 2-fluoro-N-[2-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-6-ylmethylamino)ethyl]benzamide is O=C(NCCNCC1CNc2ccnn2C1)c1ccccc1F.
What is the InChIKey of 2-fluoro-N-[2-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-6-ylmethylamino)ethyl]benzamide?
The InChIKey is SIVZOYBINNCZMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20FN5O/c17-14-4-2-1-3-13(14)16(23)19-8-7-18-9-12-10-20-15-5-6-21-22(15)11-12/h1-6,12,18,20H,7-11H2,(H,19,23).
What are the key properties of 2-fluoro-N-[2-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-6-ylmethylamino)ethyl]benzamide?
2-fluoro-N-[2-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-6-ylmethylamino)ethyl]benzamide has a molecular weight of 317.37 g/mol, XLogP of 1.08, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-N-[2-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-6-ylmethylamino)ethyl]benzamide is sourced from PubChem (CID 154775783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).