1-[5-[4-(2,5-dimethyl-1H-imidazol-4-yl)-7-fluoro-2-[4-(3-methoxy-2-pyridinyl)piperazine-1-carbonyl]-1H-indol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-3-(triazol-1-yl)propan-1-one

C34H37FN10O3 — CID 177171518

IUPAC1-[5-[4-(2,5-dimethyl-1H-imidazol-4-yl)-7-fluoro-2-[4-(3-methoxy-2-pyridinyl)piperazine-1-carbonyl]-1H-indol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-3-(triazol-1-yl)propan-1-one
SMILESCOc1cccnc1N1CCN(C(=O)c2cc3c(-c4nc(C)[nH]c4C)cc(C4=CCCN(C(=O)CCn5ccnn5)C4)c(F)c3[nH]2)CC1
InChIInChI=1S/C34H37FN10O3/c1-21-31(39-22(2)38-21)25-18-24(23-6-5-11-44(20-23)29(46)8-12-45-13-10-37-41-45)30(35)32-26(25)19-27(40-32)34(47)43-16-14-42(15-17-43)33-28(48-3)7-4-9-36-33/h4,6-7,9-10,13,18-19,40H,5,8,11-12,14-17,20H2,1-3H3,(H,38,39)
InChIKeyZTHXKDOGBVFLNJ-UHFFFAOYSA-N
MW652.74 g/mol
LogP3.98
Rot. Bonds8

About 1-[5-[4-(2,5-dimethyl-1H-imidazol-4-yl)-7-fluoro-2-[4-(3-methoxy-2-pyridinyl)piperazine-1-carbonyl]-1H-indol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-3-(triazol-1-yl)propan-1-one

1-[5-[4-(2,5-dimethyl-1H-imidazol-4-yl)-7-fluoro-2-[4-(3-methoxy-2-pyridinyl)piperazine-1-carbonyl]-1H-indol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-3-(triazol-1-yl)propan-1-one (PubChem CID 177171518) has the molecular formula C34H37FN10O3 and a molecular weight of 652.74 g/mol. Its IUPAC name is 1-[5-[4-(2,5-dimethyl-1H-imidazol-4-yl)-7-fluoro-2-[4-(3-methoxy-2-pyridinyl)piperazine-1-carbonyl]-1H-indol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-3-(triazol-1-yl)propan-1-one.

Molecular Properties

Compound Name1-[5-[4-(2,5-dimethyl-1H-imidazol-4-yl)-7-fluoro-2-[4-(3-methoxy-2-pyridinyl)piperazine-1-carbonyl]-1H-indol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-3-(triazol-1-yl)propan-1-one
PubChem CID177171518
Molecular FormulaC34H37FN10O3
Molecular Weight652.74 g/mol
Exact Mass652.30
IUPAC Name1-[5-[4-(2,5-dimethyl-1H-imidazol-4-yl)-7-fluoro-2-[4-(3-methoxy-2-pyridinyl)piperazine-1-carbonyl]-1H-indol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-3-(triazol-1-yl)propan-1-one
SMILESCOc1cccnc1N1CCN(C(=O)c2cc3c(-c4nc(C)[nH]c4C)cc(C4=CCCN(C(=O)CCn5ccnn5)C4)c(F)c3[nH]2)CC1
InChIInChI=1S/C34H37FN10O3/c1-21-31(39-22(2)38-21)25-18-24(23-6-5-11-44(20-23)29(46)8-12-45-13-10-37-41-45)30(35)32-26(25)19-27(40-32)34(47)43-16-14-42(15-17-43)33-28(48-3)7-4-9-36-33/h4,6-7,9-10,13,18-19,40H,5,8,11-12,14-17,20H2,1-3H3,(H,38,39)
InChIKeyZTHXKDOGBVFLNJ-UHFFFAOYSA-N
XLogP3.98
TPSA141.16 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500652.74
LogP ≤ 53.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 1-[5-[4-(2,5-dimethyl-1H-imidazol-4-yl)-7-fluoro-2-[4-(3-methoxy-2-pyridinyl)piperazine-1-carbonyl]-1H-indol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-3-(triazol-1-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

US11098041, Example 19
CID 121249780
US10544143, Example 734
CID 138686263
US20240025884, Example 481
CID 170672844
US20240025884, Example 403
CID 170673135
US10544143, Example 6
CID 138686523
US10544143, Example 732
CID 138686448
US11420973, Example 127
CID 154641061
US11420973, Example 129
CID 154641154
1-[3-(2-Fluorophenyl)-5,6-dihydro[1,2,4]triazolo[4,3-a]pyrazin-7(8H)-yl]-2-[4-methoxy-7-(3-methyl-1H-1,2,4-triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione
CID 44610793
1-[3-(2,4-Difluorophenyl)-5,6-dihydroimidazo[1,5-a]pyrazin-7(8H)-yl]-2-[4-methoxy-7-(3-methyl-1H-1,2,4-triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione
CID 44611146
US11618753, Example 843
CID 155252507
US12473304, Example 20
CID 156828866

Frequently Asked Questions

What is the IUPAC name of 1-[5-[4-(2,5-dimethyl-1H-imidazol-4-yl)-7-fluoro-2-[4-(3-methoxy-2-pyridinyl)piperazine-1-carbonyl]-1H-indol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-3-(triazol-1-yl)propan-1-one?
The IUPAC name of 1-[5-[4-(2,5-dimethyl-1H-imidazol-4-yl)-7-fluoro-2-[4-(3-methoxy-2-pyridinyl)piperazine-1-carbonyl]-1H-indol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-3-(triazol-1-yl)propan-1-one (CID 177171518) is 1-[5-[4-(2,5-dimethyl-1H-imidazol-4-yl)-7-fluoro-2-[4-(3-methoxy-2-pyridinyl)piperazine-1-carbonyl]-1H-indol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-3-(triazol-1-yl)propan-1-one.
What is the SMILES notation for 1-[5-[4-(2,5-dimethyl-1H-imidazol-4-yl)-7-fluoro-2-[4-(3-methoxy-2-pyridinyl)piperazine-1-carbonyl]-1H-indol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-3-(triazol-1-yl)propan-1-one?
The canonical SMILES for 1-[5-[4-(2,5-dimethyl-1H-imidazol-4-yl)-7-fluoro-2-[4-(3-methoxy-2-pyridinyl)piperazine-1-carbonyl]-1H-indol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-3-(triazol-1-yl)propan-1-one is COc1cccnc1N1CCN(C(=O)c2cc3c(-c4nc(C)[nH]c4C)cc(C4=CCCN(C(=O)CCn5ccnn5)C4)c(F)c3[nH]2)CC1.
What is the InChIKey of 1-[5-[4-(2,5-dimethyl-1H-imidazol-4-yl)-7-fluoro-2-[4-(3-methoxy-2-pyridinyl)piperazine-1-carbonyl]-1H-indol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-3-(triazol-1-yl)propan-1-one?
The InChIKey is ZTHXKDOGBVFLNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H37FN10O3/c1-21-31(39-22(2)38-21)25-18-24(23-6-5-11-44(20-23)29(46)8-12-45-13-10-37-41-45)30(35)32-26(25)19-27(40-32)34(47)43-16-14-42(15-17-43)33-28(48-3)7-4-9-36-33/h4,6-7,9-10,13,18-19,40H,5,8,11-12,14-17,20H2,1-3H3,(H,38,39).
What are the key properties of 1-[5-[4-(2,5-dimethyl-1H-imidazol-4-yl)-7-fluoro-2-[4-(3-methoxy-2-pyridinyl)piperazine-1-carbonyl]-1H-indol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-3-(triazol-1-yl)propan-1-one?
1-[5-[4-(2,5-dimethyl-1H-imidazol-4-yl)-7-fluoro-2-[4-(3-methoxy-2-pyridinyl)piperazine-1-carbonyl]-1H-indol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-3-(triazol-1-yl)propan-1-one has a molecular weight of 652.74 g/mol, XLogP of 3.98, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[4-(2,5-dimethyl-1H-imidazol-4-yl)-7-fluoro-2-[4-(3-methoxy-2-pyridinyl)piperazine-1-carbonyl]-1H-indol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-3-(triazol-1-yl)propan-1-one is sourced from PubChem (CID 177171518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).