3-fluoro-4-[3-[(2S)-1-methoxybutan-2-yl]oxy-5-[(1-methylpyrazol-3-yl)carbamoyl]phenoxy]-N,N-dimethylbenzamide

C25H29FN4O5 — CID 11518679

IUPAC3-fluoro-4-[3-[(2S)-1-methoxybutan-2-yl]oxy-5-[(1-methylpyrazol-3-yl)carbamoyl]phenoxy]-N,N-dimethylbenzamide
SMILESCC[C@@H](COC)Oc1cc(Oc2ccc(C(=O)N(C)C)cc2F)cc(C(=O)Nc2ccn(C)n2)c1
InChIInChI=1S/C25H29FN4O5/c1-6-18(15-33-5)34-19-11-17(24(31)27-23-9-10-30(4)28-23)12-20(14-19)35-22-8-7-16(13-21(22)26)25(32)29(2)3/h7-14,18H,6,15H2,1-5H3,(H,27,28,31)/t18-/m0/s1
InChIKeyIHPFEMYIAPPXGN-SFHVURJKSA-N
MW484.53 g/mol
LogP4.11
Rot. Bonds10

About 3-fluoro-4-[3-[(2S)-1-methoxybutan-2-yl]oxy-5-[(1-methylpyrazol-3-yl)carbamoyl]phenoxy]-N,N-dimethylbenzamide

3-fluoro-4-[3-[(2S)-1-methoxybutan-2-yl]oxy-5-[(1-methylpyrazol-3-yl)carbamoyl]phenoxy]-N,N-dimethylbenzamide (PubChem CID 11518679) has the molecular formula C25H29FN4O5 and a molecular weight of 484.53 g/mol. Its IUPAC name is 3-fluoro-4-[3-[(2S)-1-methoxybutan-2-yl]oxy-5-[(1-methylpyrazol-3-yl)carbamoyl]phenoxy]-N,N-dimethylbenzamide.

Molecular Properties

Compound Name3-fluoro-4-[3-[(2S)-1-methoxybutan-2-yl]oxy-5-[(1-methylpyrazol-3-yl)carbamoyl]phenoxy]-N,N-dimethylbenzamide
PubChem CID11518679
Molecular FormulaC25H29FN4O5
Molecular Weight484.53 g/mol
Exact Mass484.21
IUPAC Name3-fluoro-4-[3-[(2S)-1-methoxybutan-2-yl]oxy-5-[(1-methylpyrazol-3-yl)carbamoyl]phenoxy]-N,N-dimethylbenzamide
SMILESCC[C@@H](COC)Oc1cc(Oc2ccc(C(=O)N(C)C)cc2F)cc(C(=O)Nc2ccn(C)n2)c1
InChIInChI=1S/C25H29FN4O5/c1-6-18(15-33-5)34-19-11-17(24(31)27-23-9-10-30(4)28-23)12-20(14-19)35-22-8-7-16(13-21(22)26)25(32)29(2)3/h7-14,18H,6,15H2,1-5H3,(H,27,28,31)/t18-/m0/s1
InChIKeyIHPFEMYIAPPXGN-SFHVURJKSA-N
XLogP4.11
TPSA94.92 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.53
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-[3-[(2S)-1-methoxybutan-2-yl]oxy-5-[(1-methylpyrazol-3-yl)carbamoyl]phenoxy]-N,N-dimethylbenzamide?
The IUPAC name of 3-fluoro-4-[3-[(2S)-1-methoxybutan-2-yl]oxy-5-[(1-methylpyrazol-3-yl)carbamoyl]phenoxy]-N,N-dimethylbenzamide (CID 11518679) is 3-fluoro-4-[3-[(2S)-1-methoxybutan-2-yl]oxy-5-[(1-methylpyrazol-3-yl)carbamoyl]phenoxy]-N,N-dimethylbenzamide.
What is the SMILES notation for 3-fluoro-4-[3-[(2S)-1-methoxybutan-2-yl]oxy-5-[(1-methylpyrazol-3-yl)carbamoyl]phenoxy]-N,N-dimethylbenzamide?
The canonical SMILES for 3-fluoro-4-[3-[(2S)-1-methoxybutan-2-yl]oxy-5-[(1-methylpyrazol-3-yl)carbamoyl]phenoxy]-N,N-dimethylbenzamide is CC[C@@H](COC)Oc1cc(Oc2ccc(C(=O)N(C)C)cc2F)cc(C(=O)Nc2ccn(C)n2)c1.
What is the InChIKey of 3-fluoro-4-[3-[(2S)-1-methoxybutan-2-yl]oxy-5-[(1-methylpyrazol-3-yl)carbamoyl]phenoxy]-N,N-dimethylbenzamide?
The InChIKey is IHPFEMYIAPPXGN-SFHVURJKSA-N. The full InChI is InChI=1S/C25H29FN4O5/c1-6-18(15-33-5)34-19-11-17(24(31)27-23-9-10-30(4)28-23)12-20(14-19)35-22-8-7-16(13-21(22)26)25(32)29(2)3/h7-14,18H,6,15H2,1-5H3,(H,27,28,31)/t18-/m0/s1.
What are the key properties of 3-fluoro-4-[3-[(2S)-1-methoxybutan-2-yl]oxy-5-[(1-methylpyrazol-3-yl)carbamoyl]phenoxy]-N,N-dimethylbenzamide?
3-fluoro-4-[3-[(2S)-1-methoxybutan-2-yl]oxy-5-[(1-methylpyrazol-3-yl)carbamoyl]phenoxy]-N,N-dimethylbenzamide has a molecular weight of 484.53 g/mol, XLogP of 4.11, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-[3-[(2S)-1-methoxybutan-2-yl]oxy-5-[(1-methylpyrazol-3-yl)carbamoyl]phenoxy]-N,N-dimethylbenzamide is sourced from PubChem (CID 11518679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).