3-[2-fluoro-4-(2-methylazetidine-1-carbonyl)phenoxy]-5-(1-hydroxypropan-2-yloxy)-N-(1-methylpyrazol-3-yl)benzamide

C25H27FN4O5 — CID 73046278

IUPAC3-[2-fluoro-4-(2-methylazetidine-1-carbonyl)phenoxy]-5-(1-hydroxypropan-2-yloxy)-N-(1-methylpyrazol-3-yl)benzamide
SMILESCC(CO)Oc1cc(Oc2ccc(C(=O)N3CCC3C)cc2F)cc(C(=O)Nc2ccn(C)n2)c1
InChIInChI=1S/C25H27FN4O5/c1-15-6-9-30(15)25(33)17-4-5-22(21(26)12-17)35-20-11-18(10-19(13-20)34-16(2)14-31)24(32)27-23-7-8-29(3)28-23/h4-5,7-8,10-13,15-16,31H,6,9,14H2,1-3H3,(H,27,28,32)
InChIKeyXYVKJMKJFCPYTL-UHFFFAOYSA-N
MW482.51 g/mol
LogP3.60
Rot. Bonds8

About 3-[2-fluoro-4-(2-methylazetidine-1-carbonyl)phenoxy]-5-(1-hydroxypropan-2-yloxy)-N-(1-methylpyrazol-3-yl)benzamide

3-[2-fluoro-4-(2-methylazetidine-1-carbonyl)phenoxy]-5-(1-hydroxypropan-2-yloxy)-N-(1-methylpyrazol-3-yl)benzamide (PubChem CID 73046278) has the molecular formula C25H27FN4O5 and a molecular weight of 482.51 g/mol. Its IUPAC name is 3-[2-fluoro-4-(2-methylazetidine-1-carbonyl)phenoxy]-5-(1-hydroxypropan-2-yloxy)-N-(1-methylpyrazol-3-yl)benzamide.

Molecular Properties

Compound Name3-[2-fluoro-4-(2-methylazetidine-1-carbonyl)phenoxy]-5-(1-hydroxypropan-2-yloxy)-N-(1-methylpyrazol-3-yl)benzamide
PubChem CID73046278
Molecular FormulaC25H27FN4O5
Molecular Weight482.51 g/mol
Exact Mass482.20
IUPAC Name3-[2-fluoro-4-(2-methylazetidine-1-carbonyl)phenoxy]-5-(1-hydroxypropan-2-yloxy)-N-(1-methylpyrazol-3-yl)benzamide
SMILESCC(CO)Oc1cc(Oc2ccc(C(=O)N3CCC3C)cc2F)cc(C(=O)Nc2ccn(C)n2)c1
InChIInChI=1S/C25H27FN4O5/c1-15-6-9-30(15)25(33)17-4-5-22(21(26)12-17)35-20-11-18(10-19(13-20)34-16(2)14-31)24(32)27-23-7-8-29(3)28-23/h4-5,7-8,10-13,15-16,31H,6,9,14H2,1-3H3,(H,27,28,32)
InChIKeyXYVKJMKJFCPYTL-UHFFFAOYSA-N
XLogP3.60
TPSA105.92 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.51
LogP ≤ 53.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

3-fluoro-4-[3-[(1-methylpyrazol-3-yl)carbamoyl]-5-propan-2-yloxyphenoxy]benzoic acid
CID 59864238
N-(1-ethylpyrazol-3-yl)-3-[2-fluoro-4-(pyrrolidine-1-carbonyl)phenoxy]-5-[(2S)-1-hydroxypropan-2-yl]oxybenzamide
CID 11547783
3-[4-(azetidine-1-carbonyl)phenoxy]-5-[(2S)-1-hydroxypropan-2-yl]oxy-N-(1-methylpyrazol-3-yl)benzamide
CID 11604824
4-[3-[(1-ethylpyrazol-3-yl)carbamoyl]-5-[(2S)-1-hydroxypropan-2-yl]oxyphenoxy]-3-fluorobenzoyl cyanide
CID 89224100
3-(2-fluoro-4-methylsulfonylphenoxy)-5-(1-hydroxybutan-2-yloxy)-N-(1-methylpyrazol-3-yl)benzamide
CID 59025389
3-(4-ethylsulfonyl-2-fluorophenoxy)-5-(1-hydroxybutan-2-yloxy)-N-(1-methylpyrazol-3-yl)benzamide
CID 59025383
methyl 3-[4-(azetidine-1-carbonyl)-2-fluorophenoxy]-5-[(2S)-1-hydroxypropan-2-yl]oxybenzoate
CID 59346922
4-[3-(1-methoxypropan-2-yloxy)-5-[(1-methylpyrazol-3-yl)carbamoyl]phenoxy]benzoic acid
CID 67489349
4-[3-[(2S)-1-methoxypropan-2-yl]oxy-5-[(1-methylpyrazol-3-yl)carbamoyl]phenoxy]benzoic acid
CID 58133630
3-(1-methoxypropan-2-yloxy)-N-(1-methylpyrazol-3-yl)-5-[4-(pyrrolidine-1-carbonyl)phenoxy]benzamide
CID 71021574
3-[[6-(azetidine-1-carbonyl)-3-pyridinyl]oxy]-5-(1-methoxypropan-2-yloxy)-N-(1-methylpyrazol-3-yl)benzamide
CID 69085165
3-[4-(azetidine-1-carbonyl)phenoxy]-5-(3-hydroxybutan-2-yloxy)-N-(1-methylpyrazol-3-yl)benzamide
CID 59374418

Frequently Asked Questions

What is the IUPAC name of 3-[2-fluoro-4-(2-methylazetidine-1-carbonyl)phenoxy]-5-(1-hydroxypropan-2-yloxy)-N-(1-methylpyrazol-3-yl)benzamide?
The IUPAC name of 3-[2-fluoro-4-(2-methylazetidine-1-carbonyl)phenoxy]-5-(1-hydroxypropan-2-yloxy)-N-(1-methylpyrazol-3-yl)benzamide (CID 73046278) is 3-[2-fluoro-4-(2-methylazetidine-1-carbonyl)phenoxy]-5-(1-hydroxypropan-2-yloxy)-N-(1-methylpyrazol-3-yl)benzamide.
What is the SMILES notation for 3-[2-fluoro-4-(2-methylazetidine-1-carbonyl)phenoxy]-5-(1-hydroxypropan-2-yloxy)-N-(1-methylpyrazol-3-yl)benzamide?
The canonical SMILES for 3-[2-fluoro-4-(2-methylazetidine-1-carbonyl)phenoxy]-5-(1-hydroxypropan-2-yloxy)-N-(1-methylpyrazol-3-yl)benzamide is CC(CO)Oc1cc(Oc2ccc(C(=O)N3CCC3C)cc2F)cc(C(=O)Nc2ccn(C)n2)c1.
What is the InChIKey of 3-[2-fluoro-4-(2-methylazetidine-1-carbonyl)phenoxy]-5-(1-hydroxypropan-2-yloxy)-N-(1-methylpyrazol-3-yl)benzamide?
The InChIKey is XYVKJMKJFCPYTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27FN4O5/c1-15-6-9-30(15)25(33)17-4-5-22(21(26)12-17)35-20-11-18(10-19(13-20)34-16(2)14-31)24(32)27-23-7-8-29(3)28-23/h4-5,7-8,10-13,15-16,31H,6,9,14H2,1-3H3,(H,27,28,32).
What are the key properties of 3-[2-fluoro-4-(2-methylazetidine-1-carbonyl)phenoxy]-5-(1-hydroxypropan-2-yloxy)-N-(1-methylpyrazol-3-yl)benzamide?
3-[2-fluoro-4-(2-methylazetidine-1-carbonyl)phenoxy]-5-(1-hydroxypropan-2-yloxy)-N-(1-methylpyrazol-3-yl)benzamide has a molecular weight of 482.51 g/mol, XLogP of 3.60, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-fluoro-4-(2-methylazetidine-1-carbonyl)phenoxy]-5-(1-hydroxypropan-2-yloxy)-N-(1-methylpyrazol-3-yl)benzamide is sourced from PubChem (CID 73046278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).