N-[[4-(fluoromethyl)-1H-pyrazolo[4,5-c]pyridin-7-yl]methyl]-N-methyl-3-(oxetan-3-yloxy)-4-phenylbenzamide

C25H23FN4O3 — CID 165385008

IUPACN-[[4-(fluoromethyl)-1H-pyrazolo[4,5-c]pyridin-7-yl]methyl]-N-methyl-3-(oxetan-3-yloxy)-4-phenylbenzamide
SMILESCN(Cc1cnc(CF)c2cn[nH]c12)C(=O)c1ccc(-c2ccccc2)c(OC2COC2)c1
InChIInChI=1S/C25H23FN4O3/c1-30(13-18-11-27-22(10-26)21-12-28-29-24(18)21)25(31)17-7-8-20(16-5-3-2-4-6-16)23(9-17)33-19-14-32-15-19/h2-9,11-12,19H,10,13-15H2,1H3,(H,28,29)
InChIKeyKDKHDGRFYKPLSK-UHFFFAOYSA-N
MW446.48 g/mol
LogP4.14
Rot. Bonds7

About N-[[4-(fluoromethyl)-1H-pyrazolo[4,5-c]pyridin-7-yl]methyl]-N-methyl-3-(oxetan-3-yloxy)-4-phenylbenzamide

N-[[4-(fluoromethyl)-1H-pyrazolo[4,5-c]pyridin-7-yl]methyl]-N-methyl-3-(oxetan-3-yloxy)-4-phenylbenzamide (PubChem CID 165385008) has the molecular formula C25H23FN4O3 and a molecular weight of 446.48 g/mol. Its IUPAC name is N-[[4-(fluoromethyl)-1H-pyrazolo[4,5-c]pyridin-7-yl]methyl]-N-methyl-3-(oxetan-3-yloxy)-4-phenylbenzamide.

Molecular Properties

Compound NameN-[[4-(fluoromethyl)-1H-pyrazolo[4,5-c]pyridin-7-yl]methyl]-N-methyl-3-(oxetan-3-yloxy)-4-phenylbenzamide
PubChem CID165385008
Molecular FormulaC25H23FN4O3
Molecular Weight446.48 g/mol
Exact Mass446.18
IUPAC NameN-[[4-(fluoromethyl)-1H-pyrazolo[4,5-c]pyridin-7-yl]methyl]-N-methyl-3-(oxetan-3-yloxy)-4-phenylbenzamide
SMILESCN(Cc1cnc(CF)c2cn[nH]c12)C(=O)c1ccc(-c2ccccc2)c(OC2COC2)c1
InChIInChI=1S/C25H23FN4O3/c1-30(13-18-11-27-22(10-26)21-12-28-29-24(18)21)25(31)17-7-8-20(16-5-3-2-4-6-16)23(9-17)33-19-14-32-15-19/h2-9,11-12,19H,10,13-15H2,1H3,(H,28,29)
InChIKeyKDKHDGRFYKPLSK-UHFFFAOYSA-N
XLogP4.14
TPSA80.34 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.48
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[[4-(fluoromethyl)-1H-pyrazolo[4,5-c]pyridin-7-yl]methyl]-N-methyl-3-(oxetan-3-yloxy)-4-phenylbenzamide?
The IUPAC name of N-[[4-(fluoromethyl)-1H-pyrazolo[4,5-c]pyridin-7-yl]methyl]-N-methyl-3-(oxetan-3-yloxy)-4-phenylbenzamide (CID 165385008) is N-[[4-(fluoromethyl)-1H-pyrazolo[4,5-c]pyridin-7-yl]methyl]-N-methyl-3-(oxetan-3-yloxy)-4-phenylbenzamide.
What is the SMILES notation for N-[[4-(fluoromethyl)-1H-pyrazolo[4,5-c]pyridin-7-yl]methyl]-N-methyl-3-(oxetan-3-yloxy)-4-phenylbenzamide?
The canonical SMILES for N-[[4-(fluoromethyl)-1H-pyrazolo[4,5-c]pyridin-7-yl]methyl]-N-methyl-3-(oxetan-3-yloxy)-4-phenylbenzamide is CN(Cc1cnc(CF)c2cn[nH]c12)C(=O)c1ccc(-c2ccccc2)c(OC2COC2)c1.
What is the InChIKey of N-[[4-(fluoromethyl)-1H-pyrazolo[4,5-c]pyridin-7-yl]methyl]-N-methyl-3-(oxetan-3-yloxy)-4-phenylbenzamide?
The InChIKey is KDKHDGRFYKPLSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23FN4O3/c1-30(13-18-11-27-22(10-26)21-12-28-29-24(18)21)25(31)17-7-8-20(16-5-3-2-4-6-16)23(9-17)33-19-14-32-15-19/h2-9,11-12,19H,10,13-15H2,1H3,(H,28,29).
What are the key properties of N-[[4-(fluoromethyl)-1H-pyrazolo[4,5-c]pyridin-7-yl]methyl]-N-methyl-3-(oxetan-3-yloxy)-4-phenylbenzamide?
N-[[4-(fluoromethyl)-1H-pyrazolo[4,5-c]pyridin-7-yl]methyl]-N-methyl-3-(oxetan-3-yloxy)-4-phenylbenzamide has a molecular weight of 446.48 g/mol, XLogP of 4.14, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(fluoromethyl)-1H-pyrazolo[4,5-c]pyridin-7-yl]methyl]-N-methyl-3-(oxetan-3-yloxy)-4-phenylbenzamide is sourced from PubChem (CID 165385008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).