3-[3-fluoro-4-(trifluoromethoxy)phenyl]-1-[2-(2,4,6,7-tetrahydrotriazolo[4,5-c]pyridine-5-carbonyl)-4,5,7,8-tetrahydropyrazolo[1,5-d][1,4]diazepin-6-yl]propan-1-one

C23H23F4N7O3 — CID 118394537

IUPAC3-[3-fluoro-4-(trifluoromethoxy)phenyl]-1-[2-(2,4,6,7-tetrahydrotriazolo[4,5-c]pyridine-5-carbonyl)-4,5,7,8-tetrahydropyrazolo[1,5-d][1,4]diazepin-6-yl]propan-1-one
SMILESO=C(CCc1ccc(OC(F)(F)F)c(F)c1)N1CCc2cc(C(=O)N3CCc4n[nH]nc4C3)nn2CC1
InChIInChI=1S/C23H23F4N7O3/c24-16-11-14(1-3-20(16)37-23(25,26)27)2-4-21(35)32-7-5-15-12-18(30-34(15)10-9-32)22(36)33-8-6-17-19(13-33)29-31-28-17/h1,3,11-12H,2,4-10,13H2,(H,28,29,31)
InChIKeyYDCAZIJEAPBGIW-UHFFFAOYSA-N
MW521.48 g/mol
LogP2.25
Rot. Bonds5

About 3-[3-fluoro-4-(trifluoromethoxy)phenyl]-1-[2-(2,4,6,7-tetrahydrotriazolo[4,5-c]pyridine-5-carbonyl)-4,5,7,8-tetrahydropyrazolo[1,5-d][1,4]diazepin-6-yl]propan-1-one

3-[3-fluoro-4-(trifluoromethoxy)phenyl]-1-[2-(2,4,6,7-tetrahydrotriazolo[4,5-c]pyridine-5-carbonyl)-4,5,7,8-tetrahydropyrazolo[1,5-d][1,4]diazepin-6-yl]propan-1-one (PubChem CID 118394537) has the molecular formula C23H23F4N7O3 and a molecular weight of 521.48 g/mol. Its IUPAC name is 3-[3-fluoro-4-(trifluoromethoxy)phenyl]-1-[2-(2,4,6,7-tetrahydrotriazolo[4,5-c]pyridine-5-carbonyl)-4,5,7,8-tetrahydropyrazolo[1,5-d][1,4]diazepin-6-yl]propan-1-one.

Molecular Properties

Compound Name3-[3-fluoro-4-(trifluoromethoxy)phenyl]-1-[2-(2,4,6,7-tetrahydrotriazolo[4,5-c]pyridine-5-carbonyl)-4,5,7,8-tetrahydropyrazolo[1,5-d][1,4]diazepin-6-yl]propan-1-one
PubChem CID118394537
Molecular FormulaC23H23F4N7O3
Molecular Weight521.48 g/mol
Exact Mass521.18
IUPAC Name3-[3-fluoro-4-(trifluoromethoxy)phenyl]-1-[2-(2,4,6,7-tetrahydrotriazolo[4,5-c]pyridine-5-carbonyl)-4,5,7,8-tetrahydropyrazolo[1,5-d][1,4]diazepin-6-yl]propan-1-one
SMILESO=C(CCc1ccc(OC(F)(F)F)c(F)c1)N1CCc2cc(C(=O)N3CCc4n[nH]nc4C3)nn2CC1
InChIInChI=1S/C23H23F4N7O3/c24-16-11-14(1-3-20(16)37-23(25,26)27)2-4-21(35)32-7-5-15-12-18(30-34(15)10-9-32)22(36)33-8-6-17-19(13-33)29-31-28-17/h1,3,11-12H,2,4-10,13H2,(H,28,29,31)
InChIKeyYDCAZIJEAPBGIW-UHFFFAOYSA-N
XLogP2.25
TPSA109.24 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.48
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 3-[3-fluoro-4-(trifluoromethoxy)phenyl]-1-[2-(2,4,6,7-tetrahydrotriazolo[4,5-c]pyridine-5-carbonyl)-4,5,7,8-tetrahydropyrazolo[1,5-d][1,4]diazepin-6-yl]propan-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

US10669285, Example 3
CID 118394514
Chem-US-00068
CID 91933927
Chem-US-00093
CID 118394490
Chem-US-00095
CID 118394498
Chem-US-00101
CID 118394503
Chem-US-00085
CID 118394518
Chem-US-00092
CID 118394524
Chem-US-00100
CID 118394527
Chem-US-00103
CID 118394533
Chem-US-00091
CID 118394536
Chem-US-00094
CID 118394551
Chem-US-00067
CID 118394553

Frequently Asked Questions

What is the IUPAC name of 3-[3-fluoro-4-(trifluoromethoxy)phenyl]-1-[2-(2,4,6,7-tetrahydrotriazolo[4,5-c]pyridine-5-carbonyl)-4,5,7,8-tetrahydropyrazolo[1,5-d][1,4]diazepin-6-yl]propan-1-one?
The IUPAC name of 3-[3-fluoro-4-(trifluoromethoxy)phenyl]-1-[2-(2,4,6,7-tetrahydrotriazolo[4,5-c]pyridine-5-carbonyl)-4,5,7,8-tetrahydropyrazolo[1,5-d][1,4]diazepin-6-yl]propan-1-one (CID 118394537) is 3-[3-fluoro-4-(trifluoromethoxy)phenyl]-1-[2-(2,4,6,7-tetrahydrotriazolo[4,5-c]pyridine-5-carbonyl)-4,5,7,8-tetrahydropyrazolo[1,5-d][1,4]diazepin-6-yl]propan-1-one.
What is the SMILES notation for 3-[3-fluoro-4-(trifluoromethoxy)phenyl]-1-[2-(2,4,6,7-tetrahydrotriazolo[4,5-c]pyridine-5-carbonyl)-4,5,7,8-tetrahydropyrazolo[1,5-d][1,4]diazepin-6-yl]propan-1-one?
The canonical SMILES for 3-[3-fluoro-4-(trifluoromethoxy)phenyl]-1-[2-(2,4,6,7-tetrahydrotriazolo[4,5-c]pyridine-5-carbonyl)-4,5,7,8-tetrahydropyrazolo[1,5-d][1,4]diazepin-6-yl]propan-1-one is O=C(CCc1ccc(OC(F)(F)F)c(F)c1)N1CCc2cc(C(=O)N3CCc4n[nH]nc4C3)nn2CC1.
What is the InChIKey of 3-[3-fluoro-4-(trifluoromethoxy)phenyl]-1-[2-(2,4,6,7-tetrahydrotriazolo[4,5-c]pyridine-5-carbonyl)-4,5,7,8-tetrahydropyrazolo[1,5-d][1,4]diazepin-6-yl]propan-1-one?
The InChIKey is YDCAZIJEAPBGIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23F4N7O3/c24-16-11-14(1-3-20(16)37-23(25,26)27)2-4-21(35)32-7-5-15-12-18(30-34(15)10-9-32)22(36)33-8-6-17-19(13-33)29-31-28-17/h1,3,11-12H,2,4-10,13H2,(H,28,29,31).
What are the key properties of 3-[3-fluoro-4-(trifluoromethoxy)phenyl]-1-[2-(2,4,6,7-tetrahydrotriazolo[4,5-c]pyridine-5-carbonyl)-4,5,7,8-tetrahydropyrazolo[1,5-d][1,4]diazepin-6-yl]propan-1-one?
3-[3-fluoro-4-(trifluoromethoxy)phenyl]-1-[2-(2,4,6,7-tetrahydrotriazolo[4,5-c]pyridine-5-carbonyl)-4,5,7,8-tetrahydropyrazolo[1,5-d][1,4]diazepin-6-yl]propan-1-one has a molecular weight of 521.48 g/mol, XLogP of 2.25, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-fluoro-4-(trifluoromethoxy)phenyl]-1-[2-(2,4,6,7-tetrahydrotriazolo[4,5-c]pyridine-5-carbonyl)-4,5,7,8-tetrahydropyrazolo[1,5-d][1,4]diazepin-6-yl]propan-1-one is sourced from PubChem (CID 118394537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).