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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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).