3-[2-(4-fluorophenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carbonyl]-4-(1,1,1-trifluoropropan-2-yloxy)benzamide

C23H20F4N4O3 — CID 118469370

IUPAC3-[2-(4-fluorophenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carbonyl]-4-(1,1,1-trifluoropropan-2-yloxy)benzamide
SMILESCC(Oc1ccc(C(N)=O)cc1C(=O)N1CCc2nn(-c3ccc(F)cc3)cc2C1)C(F)(F)F
InChIInChI=1S/C23H20F4N4O3/c1-13(23(25,26)27)34-20-7-2-14(21(28)32)10-18(20)22(33)30-9-8-19-15(11-30)12-31(29-19)17-5-3-16(24)4-6-17/h2-7,10,12-13H,8-9,11H2,1H3,(H2,28,32)
InChIKeyVVKYKBMJCFNAAP-UHFFFAOYSA-N
MW476.43 g/mol
LogP3.64
Rot. Bonds5

About 3-[2-(4-fluorophenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carbonyl]-4-(1,1,1-trifluoropropan-2-yloxy)benzamide

3-[2-(4-fluorophenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carbonyl]-4-(1,1,1-trifluoropropan-2-yloxy)benzamide (PubChem CID 118469370) has the molecular formula C23H20F4N4O3 and a molecular weight of 476.43 g/mol. Its IUPAC name is 3-[2-(4-fluorophenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carbonyl]-4-(1,1,1-trifluoropropan-2-yloxy)benzamide.

Molecular Properties

Compound Name3-[2-(4-fluorophenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carbonyl]-4-(1,1,1-trifluoropropan-2-yloxy)benzamide
PubChem CID118469370
Molecular FormulaC23H20F4N4O3
Molecular Weight476.43 g/mol
Exact Mass476.15
IUPAC Name3-[2-(4-fluorophenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carbonyl]-4-(1,1,1-trifluoropropan-2-yloxy)benzamide
SMILESCC(Oc1ccc(C(N)=O)cc1C(=O)N1CCc2nn(-c3ccc(F)cc3)cc2C1)C(F)(F)F
InChIInChI=1S/C23H20F4N4O3/c1-13(23(25,26)27)34-20-7-2-14(21(28)32)10-18(20)22(33)30-9-8-19-15(11-30)12-31(29-19)17-5-3-16(24)4-6-17/h2-7,10,12-13H,8-9,11H2,1H3,(H2,28,32)
InChIKeyVVKYKBMJCFNAAP-UHFFFAOYSA-N
XLogP3.64
TPSA90.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.43
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[3-(2-Methyl-2H-pyrazol-3-yl)-4-(2-morpholin-4-yl-ethoxy)-phenyl]-3-trifluoromethyl-benzamide
CID 46833075
N-(2-(4-ethoxybenzamido)ethyl)-1-phenyl-3-(trifluoromethyl)-1H-pyrazole-4-carboxamide
CID 11857040
N-{4-[2-(4-Acetylpiperazin-1-yl)ethoxy]-3-(1-methyl-1H-pyrazol-5-yl)phenyl}-3-(trifluoromethyl)benzamide
CID 46833371
5-(1-Methyl-1H-pyrazol-5-yl)-2-[(phenyl methyl)oxy]-N-3-pyridinylbenzamide
CID 67107000
2-{[(4-Fluorophenyl)methyl]oxy}-5-(1-methyl-1H-pyrazol-4-yl)-N-3-pyridinylbenzamide
CID 67107333
3-(2-Phenyl-4,6-dihydropyrrolo[3,4-c]pyrazole-5-carbonyl)-4-propan-2-yloxybenzonitrile
CID 118479161
3-[2-(2-methylpyridin-4-yl)-4,6-dihydropyrrolo[3,4-c]pyrazole-5-carbonyl]-4-[(2S)-1,1,1-trifluoropropan-2-yl]oxybenzonitrile
CID 118479305
3-[2-(5-fluoropyridin-3-yl)-4,6-dihydropyrrolo[3,4-c]pyrazole-5-carbonyl]-4-[(2S)-1,1,1-trifluoropropan-2-yl]oxybenzonitrile
CID 118479316
3-[2-(2-fluorophenyl)-4,6-dihydropyrrolo[3,4-c]pyrazole-5-carbonyl]-4-[(2S)-1,1,1-trifluoropropan-2-yl]oxybenzonitrile
CID 118479354
5-(1-Methylpyrazol-4-yl)-2-[1-[2-[4-(trifluoromethoxy)phenyl]acetyl]piperidin-4-yl]oxybenzamide
CID 132041675
US10844044, Example 304
CID 146455711
US10844044, Example 209
CID 146455739

Frequently Asked Questions

What is the IUPAC name of 3-[2-(4-fluorophenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carbonyl]-4-(1,1,1-trifluoropropan-2-yloxy)benzamide?
The IUPAC name of 3-[2-(4-fluorophenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carbonyl]-4-(1,1,1-trifluoropropan-2-yloxy)benzamide (CID 118469370) is 3-[2-(4-fluorophenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carbonyl]-4-(1,1,1-trifluoropropan-2-yloxy)benzamide.
What is the SMILES notation for 3-[2-(4-fluorophenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carbonyl]-4-(1,1,1-trifluoropropan-2-yloxy)benzamide?
The canonical SMILES for 3-[2-(4-fluorophenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carbonyl]-4-(1,1,1-trifluoropropan-2-yloxy)benzamide is CC(Oc1ccc(C(N)=O)cc1C(=O)N1CCc2nn(-c3ccc(F)cc3)cc2C1)C(F)(F)F.
What is the InChIKey of 3-[2-(4-fluorophenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carbonyl]-4-(1,1,1-trifluoropropan-2-yloxy)benzamide?
The InChIKey is VVKYKBMJCFNAAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20F4N4O3/c1-13(23(25,26)27)34-20-7-2-14(21(28)32)10-18(20)22(33)30-9-8-19-15(11-30)12-31(29-19)17-5-3-16(24)4-6-17/h2-7,10,12-13H,8-9,11H2,1H3,(H2,28,32).
What are the key properties of 3-[2-(4-fluorophenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carbonyl]-4-(1,1,1-trifluoropropan-2-yloxy)benzamide?
3-[2-(4-fluorophenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carbonyl]-4-(1,1,1-trifluoropropan-2-yloxy)benzamide has a molecular weight of 476.43 g/mol, XLogP of 3.64, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(4-fluorophenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carbonyl]-4-(1,1,1-trifluoropropan-2-yloxy)benzamide is sourced from PubChem (CID 118469370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).