N-(1-ethylpyrazol-3-yl)-3-[2-fluoro-4-(pyrrolidine-1-carbonyl)phenoxy]-5-[(2S)-1-hydroxypropan-2-yl]oxybenzamide

C26H29FN4O5 — CID 11547783

IUPACN-(1-ethylpyrazol-3-yl)-3-[2-fluoro-4-(pyrrolidine-1-carbonyl)phenoxy]-5-[(2S)-1-hydroxypropan-2-yl]oxybenzamide
SMILESCCn1ccc(NC(=O)c2cc(Oc3ccc(C(=O)N4CCCC4)cc3F)cc(O[C@@H](C)CO)c2)n1
InChIInChI=1S/C26H29FN4O5/c1-3-31-11-8-24(29-31)28-25(33)19-12-20(35-17(2)16-32)15-21(13-19)36-23-7-6-18(14-22(23)27)26(34)30-9-4-5-10-30/h6-8,11-15,17,32H,3-5,9-10,16H2,1-2H3,(H,28,29,33)/t17-/m0/s1
InChIKeyMGINUNBHBCKFBS-KRWDZBQOSA-N
MW496.54 g/mol
LogP4.08
Rot. Bonds9

About N-(1-ethylpyrazol-3-yl)-3-[2-fluoro-4-(pyrrolidine-1-carbonyl)phenoxy]-5-[(2S)-1-hydroxypropan-2-yl]oxybenzamide

N-(1-ethylpyrazol-3-yl)-3-[2-fluoro-4-(pyrrolidine-1-carbonyl)phenoxy]-5-[(2S)-1-hydroxypropan-2-yl]oxybenzamide (PubChem CID 11547783) has the molecular formula C26H29FN4O5 and a molecular weight of 496.54 g/mol. Its IUPAC name is N-(1-ethylpyrazol-3-yl)-3-[2-fluoro-4-(pyrrolidine-1-carbonyl)phenoxy]-5-[(2S)-1-hydroxypropan-2-yl]oxybenzamide.

Molecular Properties

Compound NameN-(1-ethylpyrazol-3-yl)-3-[2-fluoro-4-(pyrrolidine-1-carbonyl)phenoxy]-5-[(2S)-1-hydroxypropan-2-yl]oxybenzamide
PubChem CID11547783
Molecular FormulaC26H29FN4O5
Molecular Weight496.54 g/mol
Exact Mass496.21
IUPAC NameN-(1-ethylpyrazol-3-yl)-3-[2-fluoro-4-(pyrrolidine-1-carbonyl)phenoxy]-5-[(2S)-1-hydroxypropan-2-yl]oxybenzamide
SMILESCCn1ccc(NC(=O)c2cc(Oc3ccc(C(=O)N4CCCC4)cc3F)cc(O[C@@H](C)CO)c2)n1
InChIInChI=1S/C26H29FN4O5/c1-3-31-11-8-24(29-31)28-25(33)19-12-20(35-17(2)16-32)15-21(13-19)36-23-7-6-18(14-22(23)27)26(34)30-9-4-5-10-30/h6-8,11-15,17,32H,3-5,9-10,16H2,1-2H3,(H,28,29,33)/t17-/m0/s1
InChIKeyMGINUNBHBCKFBS-KRWDZBQOSA-N
XLogP4.08
TPSA105.92 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.54
LogP ≤ 54.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-(1-ethylpyrazol-3-yl)-3-[2-fluoro-4-(pyrrolidine-1-carbonyl)phenoxy]-5-[(2S)-1-hydroxypropan-2-yl]oxybenzamide?
The IUPAC name of N-(1-ethylpyrazol-3-yl)-3-[2-fluoro-4-(pyrrolidine-1-carbonyl)phenoxy]-5-[(2S)-1-hydroxypropan-2-yl]oxybenzamide (CID 11547783) is N-(1-ethylpyrazol-3-yl)-3-[2-fluoro-4-(pyrrolidine-1-carbonyl)phenoxy]-5-[(2S)-1-hydroxypropan-2-yl]oxybenzamide.
What is the SMILES notation for N-(1-ethylpyrazol-3-yl)-3-[2-fluoro-4-(pyrrolidine-1-carbonyl)phenoxy]-5-[(2S)-1-hydroxypropan-2-yl]oxybenzamide?
The canonical SMILES for N-(1-ethylpyrazol-3-yl)-3-[2-fluoro-4-(pyrrolidine-1-carbonyl)phenoxy]-5-[(2S)-1-hydroxypropan-2-yl]oxybenzamide is CCn1ccc(NC(=O)c2cc(Oc3ccc(C(=O)N4CCCC4)cc3F)cc(O[C@@H](C)CO)c2)n1.
What is the InChIKey of N-(1-ethylpyrazol-3-yl)-3-[2-fluoro-4-(pyrrolidine-1-carbonyl)phenoxy]-5-[(2S)-1-hydroxypropan-2-yl]oxybenzamide?
The InChIKey is MGINUNBHBCKFBS-KRWDZBQOSA-N. The full InChI is InChI=1S/C26H29FN4O5/c1-3-31-11-8-24(29-31)28-25(33)19-12-20(35-17(2)16-32)15-21(13-19)36-23-7-6-18(14-22(23)27)26(34)30-9-4-5-10-30/h6-8,11-15,17,32H,3-5,9-10,16H2,1-2H3,(H,28,29,33)/t17-/m0/s1.
What are the key properties of N-(1-ethylpyrazol-3-yl)-3-[2-fluoro-4-(pyrrolidine-1-carbonyl)phenoxy]-5-[(2S)-1-hydroxypropan-2-yl]oxybenzamide?
N-(1-ethylpyrazol-3-yl)-3-[2-fluoro-4-(pyrrolidine-1-carbonyl)phenoxy]-5-[(2S)-1-hydroxypropan-2-yl]oxybenzamide has a molecular weight of 496.54 g/mol, XLogP of 4.08, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-ethylpyrazol-3-yl)-3-[2-fluoro-4-(pyrrolidine-1-carbonyl)phenoxy]-5-[(2S)-1-hydroxypropan-2-yl]oxybenzamide is sourced from PubChem (CID 11547783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).