3-ethoxy-N-[(1R)-1-[4-(fluoromethyl)-1H-indazol-7-yl]-2-methylpropyl]-4-(3-fluorophenyl)-N-methylbenzamide

C28H29F2N3O2 — CID 171106815

IUPAC3-ethoxy-N-[(1R)-1-[4-(fluoromethyl)-1H-indazol-7-yl]-2-methylpropyl]-4-(3-fluorophenyl)-N-methylbenzamide
SMILESCCOc1cc(C(=O)N(C)[C@@H](c2ccc(CF)c3cn[nH]c23)C(C)C)ccc1-c1cccc(F)c1
InChIInChI=1S/C28H29F2N3O2/c1-5-35-25-14-19(9-11-22(25)18-7-6-8-21(30)13-18)28(34)33(4)27(17(2)3)23-12-10-20(15-29)24-16-31-32-26(23)24/h6-14,16-17,27H,5,15H2,1-4H3,(H,31,32)/t27-/m1/s1
InChIKeySXNJABYBIHLLAR-HHHXNRCGSA-N
MW477.56 g/mol
LogP6.71
Rot. Bonds8

About 3-ethoxy-N-[(1R)-1-[4-(fluoromethyl)-1H-indazol-7-yl]-2-methylpropyl]-4-(3-fluorophenyl)-N-methylbenzamide

3-ethoxy-N-[(1R)-1-[4-(fluoromethyl)-1H-indazol-7-yl]-2-methylpropyl]-4-(3-fluorophenyl)-N-methylbenzamide (PubChem CID 171106815) has the molecular formula C28H29F2N3O2 and a molecular weight of 477.56 g/mol. Its IUPAC name is 3-ethoxy-N-[(1R)-1-[4-(fluoromethyl)-1H-indazol-7-yl]-2-methylpropyl]-4-(3-fluorophenyl)-N-methylbenzamide.

Molecular Properties

Compound Name3-ethoxy-N-[(1R)-1-[4-(fluoromethyl)-1H-indazol-7-yl]-2-methylpropyl]-4-(3-fluorophenyl)-N-methylbenzamide
PubChem CID171106815
Molecular FormulaC28H29F2N3O2
Molecular Weight477.56 g/mol
Exact Mass477.22
IUPAC Name3-ethoxy-N-[(1R)-1-[4-(fluoromethyl)-1H-indazol-7-yl]-2-methylpropyl]-4-(3-fluorophenyl)-N-methylbenzamide
SMILESCCOc1cc(C(=O)N(C)[C@@H](c2ccc(CF)c3cn[nH]c23)C(C)C)ccc1-c1cccc(F)c1
InChIInChI=1S/C28H29F2N3O2/c1-5-35-25-14-19(9-11-22(25)18-7-6-8-21(30)13-18)28(34)33(4)27(17(2)3)23-12-10-20(15-29)24-16-31-32-26(23)24/h6-14,16-17,27H,5,15H2,1-4H3,(H,31,32)/t27-/m1/s1
InChIKeySXNJABYBIHLLAR-HHHXNRCGSA-N
XLogP6.71
TPSA58.22 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.56
LogP ≤ 56.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-ethoxy-4-(3-fluorophenyl)-N-[1-(4-isocyano-1H-indazol-7-yl)ethyl]-N-methylbenzamide
CID 170521505
3-ethoxy-4-(3-fluorophenyl)-N-[2-hydroxy-1-(4-methyl-1H-pyrazolo[4,5-c]pyridin-7-yl)ethyl]-N-methylbenzamide
CID 177350202
3-ethoxy-4-(3-fluorophenyl)-N-[(1S)-1-(1H-indazol-7-yl)ethyl]-N-methylbenzamide
CID 170020764
3-ethoxy-4-(3-fluorophenyl)-N-[(1R)-1-(1H-indazol-7-yl)ethyl]-N-methylbenzamide
CID 170020763
3-ethoxy-4-(3-fluorophenyl)-N-methyl-N-[(1R)-1-(1H-pyrazolo[4,3-c]pyridin-7-yl)ethyl]benzamide
CID 165385355
3-ethoxy-4-(3-fluorophenyl)-N-(2-hydroxypropyl)-N-[(1R)-1-(4-methyl-1H-pyrazolo[4,5-c]pyridin-7-yl)ethyl]benzamide
CID 177350312
N-butan-2-yl-3-ethoxy-4-(3-fluorophenyl)-N-methylbenzamide
CID 171106905
3-ethoxy-4-(3-fluorophenyl)-N-(1-hydroxypropan-2-yl)-N-[(4-methyl-1H-pyrazolo[4,5-c]pyridin-7-yl)methyl]benzamide
CID 177286957
3-cyclopropyloxy-N-[(1S)-1-(4-ethyl-1H-pyrazolo[4,5-c]pyridin-7-yl)-2-hydroxyethyl]-4-(3-fluorophenyl)-N-methylbenzamide
CID 177286934
4-(3-chlorophenyl)-3-ethoxy-N-[(1S,2S)-2-hydroxy-1-(4-methyl-1H-pyrazolo[4,5-c]pyridin-7-yl)propyl]-N-methylbenzamide
CID 177286932
3-ethoxy-4-(3-fluorophenyl)-N-methyl-N-(1H-pyrazolo[4,3-b]pyridin-7-ylmethyl)benzamide
CID 165385435
3-ethoxy-4-(3-fluorophenyl)-N-methyl-N-[(R)-(1-methylazetidin-3-yl)-(1H-pyrazolo[4,3-c]pyridin-7-yl)methyl]benzamide
CID 177287073

Frequently Asked Questions

What is the IUPAC name of 3-ethoxy-N-[(1R)-1-[4-(fluoromethyl)-1H-indazol-7-yl]-2-methylpropyl]-4-(3-fluorophenyl)-N-methylbenzamide?
The IUPAC name of 3-ethoxy-N-[(1R)-1-[4-(fluoromethyl)-1H-indazol-7-yl]-2-methylpropyl]-4-(3-fluorophenyl)-N-methylbenzamide (CID 171106815) is 3-ethoxy-N-[(1R)-1-[4-(fluoromethyl)-1H-indazol-7-yl]-2-methylpropyl]-4-(3-fluorophenyl)-N-methylbenzamide.
What is the SMILES notation for 3-ethoxy-N-[(1R)-1-[4-(fluoromethyl)-1H-indazol-7-yl]-2-methylpropyl]-4-(3-fluorophenyl)-N-methylbenzamide?
The canonical SMILES for 3-ethoxy-N-[(1R)-1-[4-(fluoromethyl)-1H-indazol-7-yl]-2-methylpropyl]-4-(3-fluorophenyl)-N-methylbenzamide is CCOc1cc(C(=O)N(C)[C@@H](c2ccc(CF)c3cn[nH]c23)C(C)C)ccc1-c1cccc(F)c1.
What is the InChIKey of 3-ethoxy-N-[(1R)-1-[4-(fluoromethyl)-1H-indazol-7-yl]-2-methylpropyl]-4-(3-fluorophenyl)-N-methylbenzamide?
The InChIKey is SXNJABYBIHLLAR-HHHXNRCGSA-N. The full InChI is InChI=1S/C28H29F2N3O2/c1-5-35-25-14-19(9-11-22(25)18-7-6-8-21(30)13-18)28(34)33(4)27(17(2)3)23-12-10-20(15-29)24-16-31-32-26(23)24/h6-14,16-17,27H,5,15H2,1-4H3,(H,31,32)/t27-/m1/s1.
What are the key properties of 3-ethoxy-N-[(1R)-1-[4-(fluoromethyl)-1H-indazol-7-yl]-2-methylpropyl]-4-(3-fluorophenyl)-N-methylbenzamide?
3-ethoxy-N-[(1R)-1-[4-(fluoromethyl)-1H-indazol-7-yl]-2-methylpropyl]-4-(3-fluorophenyl)-N-methylbenzamide has a molecular weight of 477.56 g/mol, XLogP of 6.71, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethoxy-N-[(1R)-1-[4-(fluoromethyl)-1H-indazol-7-yl]-2-methylpropyl]-4-(3-fluorophenyl)-N-methylbenzamide is sourced from PubChem (CID 171106815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).