3-[2-(2,6-difluorophenyl)ethyl]-5-[(2S)-1-methoxypropan-2-yl]oxy-N-(1-methylpyrazol-3-yl)benzamide

C23H25F2N3O3 — CID 71540726

IUPAC3-[2-(2,6-difluorophenyl)ethyl]-5-[(2S)-1-methoxypropan-2-yl]oxy-N-(1-methylpyrazol-3-yl)benzamide
SMILESCOC[C@H](C)Oc1cc(CCc2c(F)cccc2F)cc(C(=O)Nc2ccn(C)n2)c1
InChIInChI=1S/C23H25F2N3O3/c1-15(14-30-3)31-18-12-16(7-8-19-20(24)5-4-6-21(19)25)11-17(13-18)23(29)26-22-9-10-28(2)27-22/h4-6,9-13,15H,7-8,14H2,1-3H3,(H,26,27,29)/t15-/m0/s1
InChIKeyKMSVOHJWASFHPW-HNNXBMFYSA-N
MW429.47 g/mol
LogP4.15
Rot. Bonds9

About 3-[2-(2,6-difluorophenyl)ethyl]-5-[(2S)-1-methoxypropan-2-yl]oxy-N-(1-methylpyrazol-3-yl)benzamide

3-[2-(2,6-difluorophenyl)ethyl]-5-[(2S)-1-methoxypropan-2-yl]oxy-N-(1-methylpyrazol-3-yl)benzamide (PubChem CID 71540726) has the molecular formula C23H25F2N3O3 and a molecular weight of 429.47 g/mol. Its IUPAC name is 3-[2-(2,6-difluorophenyl)ethyl]-5-[(2S)-1-methoxypropan-2-yl]oxy-N-(1-methylpyrazol-3-yl)benzamide.

Molecular Properties

Compound Name3-[2-(2,6-difluorophenyl)ethyl]-5-[(2S)-1-methoxypropan-2-yl]oxy-N-(1-methylpyrazol-3-yl)benzamide
PubChem CID71540726
Molecular FormulaC23H25F2N3O3
Molecular Weight429.47 g/mol
Exact Mass429.19
IUPAC Name3-[2-(2,6-difluorophenyl)ethyl]-5-[(2S)-1-methoxypropan-2-yl]oxy-N-(1-methylpyrazol-3-yl)benzamide
SMILESCOC[C@H](C)Oc1cc(CCc2c(F)cccc2F)cc(C(=O)Nc2ccn(C)n2)c1
InChIInChI=1S/C23H25F2N3O3/c1-15(14-30-3)31-18-12-16(7-8-19-20(24)5-4-6-21(19)25)11-17(13-18)23(29)26-22-9-10-28(2)27-22/h4-6,9-13,15H,7-8,14H2,1-3H3,(H,26,27,29)/t15-/m0/s1
InChIKeyKMSVOHJWASFHPW-HNNXBMFYSA-N
XLogP4.15
TPSA65.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.47
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[1-(4-fluorobenzyl)-3-methyl-1H-pyrazol-5-yl]-3-methoxybenzamide
CID 1509647
4-[(4-bromophenoxy)methyl]-N-[1-(2-fluorobenzyl)-1H-pyrazol-3-yl]benzamide
CID 997438
4-[(2-chlorophenoxy)methyl]-N-[1-(2-fluorobenzyl)-1H-pyrazol-3-yl]benzamide
CID 999249
N-[1-(3-methylbenzyl)-1H-pyrazol-3-yl]-1,3-benzodioxole-5-carboxamide
CID 1510954
4-[(2-chlorophenoxy)methyl]-N-[1-(2,3,5,6-tetrafluorobenzyl)-1H-pyrazol-3-yl]benzamide
CID 1767806
3-[2-(2-methoxyphenyl)ethyl]-5-[(2S)-1-methoxypropan-2-yl]oxy-N-(1-methylpyrazol-3-yl)benzamide
CID 67305655
3-[2-(4-fluorophenyl)ethyl]-5-[(2S)-1-methoxypropan-2-yl]oxy-N-(1-methylpyrazol-3-yl)benzamide
CID 67305810
3-[2-(2,4-difluorophenyl)ethyl]-5-[(2S)-1-methoxypropan-2-yl]oxy-N-(1-methylpyrazol-3-yl)benzamide
CID 67306982
3-[2-(2-fluorophenyl)ethyl]-5-[(2S)-1-methoxypropan-2-yl]oxy-N-(1-methylpyrazol-3-yl)benzamide
CID 67307127
3-[(2S)-1-methoxypropan-2-yl]oxy-N-(1-methylpyrazol-3-yl)-5-[(E)-2-(2-nitrophenyl)ethenyl]benzamide
CID 71540507
3-[(2S)-1-methoxypropan-2-yl]oxy-N-(1-methylpyrazol-3-yl)-5-[(E)-2-(3-nitrophenyl)ethenyl]benzamide
CID 71540508
3-[(E)-2-(2-fluorophenyl)ethenyl]-5-[(2S)-1-methoxypropan-2-yl]oxy-N-(1-methylpyrazol-3-yl)benzamide
CID 71540510

Frequently Asked Questions

What is the IUPAC name of 3-[2-(2,6-difluorophenyl)ethyl]-5-[(2S)-1-methoxypropan-2-yl]oxy-N-(1-methylpyrazol-3-yl)benzamide?
The IUPAC name of 3-[2-(2,6-difluorophenyl)ethyl]-5-[(2S)-1-methoxypropan-2-yl]oxy-N-(1-methylpyrazol-3-yl)benzamide (CID 71540726) is 3-[2-(2,6-difluorophenyl)ethyl]-5-[(2S)-1-methoxypropan-2-yl]oxy-N-(1-methylpyrazol-3-yl)benzamide.
What is the SMILES notation for 3-[2-(2,6-difluorophenyl)ethyl]-5-[(2S)-1-methoxypropan-2-yl]oxy-N-(1-methylpyrazol-3-yl)benzamide?
The canonical SMILES for 3-[2-(2,6-difluorophenyl)ethyl]-5-[(2S)-1-methoxypropan-2-yl]oxy-N-(1-methylpyrazol-3-yl)benzamide is COC[C@H](C)Oc1cc(CCc2c(F)cccc2F)cc(C(=O)Nc2ccn(C)n2)c1.
What is the InChIKey of 3-[2-(2,6-difluorophenyl)ethyl]-5-[(2S)-1-methoxypropan-2-yl]oxy-N-(1-methylpyrazol-3-yl)benzamide?
The InChIKey is KMSVOHJWASFHPW-HNNXBMFYSA-N. The full InChI is InChI=1S/C23H25F2N3O3/c1-15(14-30-3)31-18-12-16(7-8-19-20(24)5-4-6-21(19)25)11-17(13-18)23(29)26-22-9-10-28(2)27-22/h4-6,9-13,15H,7-8,14H2,1-3H3,(H,26,27,29)/t15-/m0/s1.
What are the key properties of 3-[2-(2,6-difluorophenyl)ethyl]-5-[(2S)-1-methoxypropan-2-yl]oxy-N-(1-methylpyrazol-3-yl)benzamide?
3-[2-(2,6-difluorophenyl)ethyl]-5-[(2S)-1-methoxypropan-2-yl]oxy-N-(1-methylpyrazol-3-yl)benzamide has a molecular weight of 429.47 g/mol, XLogP of 4.15, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(2,6-difluorophenyl)ethyl]-5-[(2S)-1-methoxypropan-2-yl]oxy-N-(1-methylpyrazol-3-yl)benzamide is sourced from PubChem (CID 71540726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).