5-[2-ethoxy-4-[[4-(fluoromethyl)-1H-indazol-7-yl]methyl-methylcarbamoyl]phenyl]-2-fluoro-N-methylbenzamide

C27H26F2N4O3 — CID 165385238

IUPAC5-[2-ethoxy-4-[[4-(fluoromethyl)-1H-indazol-7-yl]methyl-methylcarbamoyl]phenyl]-2-fluoro-N-methylbenzamide
SMILESCCOc1cc(C(=O)N(C)Cc2ccc(CF)c3cn[nH]c23)ccc1-c1ccc(F)c(C(=O)NC)c1
InChIInChI=1S/C27H26F2N4O3/c1-4-36-24-12-17(7-9-20(24)16-8-10-23(29)21(11-16)26(34)30-2)27(35)33(3)15-19-6-5-18(13-28)22-14-31-32-25(19)22/h5-12,14H,4,13,15H2,1-3H3,(H,30,34)(H,31,32)
InChIKeyIWELGODGMSMCNL-UHFFFAOYSA-N
MW492.53 g/mol
LogP4.87
Rot. Bonds8

About 5-[2-ethoxy-4-[[4-(fluoromethyl)-1H-indazol-7-yl]methyl-methylcarbamoyl]phenyl]-2-fluoro-N-methylbenzamide

5-[2-ethoxy-4-[[4-(fluoromethyl)-1H-indazol-7-yl]methyl-methylcarbamoyl]phenyl]-2-fluoro-N-methylbenzamide (PubChem CID 165385238) has the molecular formula C27H26F2N4O3 and a molecular weight of 492.53 g/mol. Its IUPAC name is 5-[2-ethoxy-4-[[4-(fluoromethyl)-1H-indazol-7-yl]methyl-methylcarbamoyl]phenyl]-2-fluoro-N-methylbenzamide.

Molecular Properties

Compound Name5-[2-ethoxy-4-[[4-(fluoromethyl)-1H-indazol-7-yl]methyl-methylcarbamoyl]phenyl]-2-fluoro-N-methylbenzamide
PubChem CID165385238
Molecular FormulaC27H26F2N4O3
Molecular Weight492.53 g/mol
Exact Mass492.20
IUPAC Name5-[2-ethoxy-4-[[4-(fluoromethyl)-1H-indazol-7-yl]methyl-methylcarbamoyl]phenyl]-2-fluoro-N-methylbenzamide
SMILESCCOc1cc(C(=O)N(C)Cc2ccc(CF)c3cn[nH]c23)ccc1-c1ccc(F)c(C(=O)NC)c1
InChIInChI=1S/C27H26F2N4O3/c1-4-36-24-12-17(7-9-20(24)16-8-10-23(29)21(11-16)26(34)30-2)27(35)33(3)15-19-6-5-18(13-28)22-14-31-32-25(19)22/h5-12,14H,4,13,15H2,1-3H3,(H,30,34)(H,31,32)
InChIKeyIWELGODGMSMCNL-UHFFFAOYSA-N
XLogP4.87
TPSA87.32 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.53
LogP ≤ 54.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[2-ethoxy-4-[[4-(fluoromethyl)-1H-indazol-7-yl]methyl-methylcarbamoyl]phenyl]-2-fluoro-N-methylbenzamide?
The IUPAC name of 5-[2-ethoxy-4-[[4-(fluoromethyl)-1H-indazol-7-yl]methyl-methylcarbamoyl]phenyl]-2-fluoro-N-methylbenzamide (CID 165385238) is 5-[2-ethoxy-4-[[4-(fluoromethyl)-1H-indazol-7-yl]methyl-methylcarbamoyl]phenyl]-2-fluoro-N-methylbenzamide.
What is the SMILES notation for 5-[2-ethoxy-4-[[4-(fluoromethyl)-1H-indazol-7-yl]methyl-methylcarbamoyl]phenyl]-2-fluoro-N-methylbenzamide?
The canonical SMILES for 5-[2-ethoxy-4-[[4-(fluoromethyl)-1H-indazol-7-yl]methyl-methylcarbamoyl]phenyl]-2-fluoro-N-methylbenzamide is CCOc1cc(C(=O)N(C)Cc2ccc(CF)c3cn[nH]c23)ccc1-c1ccc(F)c(C(=O)NC)c1.
What is the InChIKey of 5-[2-ethoxy-4-[[4-(fluoromethyl)-1H-indazol-7-yl]methyl-methylcarbamoyl]phenyl]-2-fluoro-N-methylbenzamide?
The InChIKey is IWELGODGMSMCNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26F2N4O3/c1-4-36-24-12-17(7-9-20(24)16-8-10-23(29)21(11-16)26(34)30-2)27(35)33(3)15-19-6-5-18(13-28)22-14-31-32-25(19)22/h5-12,14H,4,13,15H2,1-3H3,(H,30,34)(H,31,32).
What are the key properties of 5-[2-ethoxy-4-[[4-(fluoromethyl)-1H-indazol-7-yl]methyl-methylcarbamoyl]phenyl]-2-fluoro-N-methylbenzamide?
5-[2-ethoxy-4-[[4-(fluoromethyl)-1H-indazol-7-yl]methyl-methylcarbamoyl]phenyl]-2-fluoro-N-methylbenzamide has a molecular weight of 492.53 g/mol, XLogP of 4.87, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-ethoxy-4-[[4-(fluoromethyl)-1H-indazol-7-yl]methyl-methylcarbamoyl]phenyl]-2-fluoro-N-methylbenzamide is sourced from PubChem (CID 165385238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).