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

C36H36F2N8O3 — CID 177171600

IUPAC1-[5-[7-fluoro-2-[4-(5-fluoro-3-methoxy-2-pyridinyl)piperazine-1-carbonyl]-4-(3-methylphenyl)-1H-indol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-3-(triazol-1-yl)propan-1-one
SMILESCOc1cc(F)cnc1N1CCN(C(=O)c2cc3c(-c4cccc(C)c4)cc(C4=CCCN(C(=O)CCn5ccnn5)C4)c(F)c3[nH]2)CC1
InChIInChI=1S/C36H36F2N8O3/c1-23-5-3-6-24(17-23)27-19-28(25-7-4-10-45(22-25)32(47)8-11-46-12-9-40-42-46)33(38)34-29(27)20-30(41-34)36(48)44-15-13-43(14-16-44)35-31(49-2)18-26(37)21-39-35/h3,5-7,9,12,17-21,41H,4,8,10-11,13-16,22H2,1-2H3
InChIKeyINMWBLZGIARSNI-UHFFFAOYSA-N
MW666.73 g/mol
LogP5.09
Rot. Bonds8

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

1-[5-[7-fluoro-2-[4-(5-fluoro-3-methoxy-2-pyridinyl)piperazine-1-carbonyl]-4-(3-methylphenyl)-1H-indol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-3-(triazol-1-yl)propan-1-one (PubChem CID 177171600) has the molecular formula C36H36F2N8O3 and a molecular weight of 666.73 g/mol. Its IUPAC name is 1-[5-[7-fluoro-2-[4-(5-fluoro-3-methoxy-2-pyridinyl)piperazine-1-carbonyl]-4-(3-methylphenyl)-1H-indol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-3-(triazol-1-yl)propan-1-one.

Molecular Properties

Compound Name1-[5-[7-fluoro-2-[4-(5-fluoro-3-methoxy-2-pyridinyl)piperazine-1-carbonyl]-4-(3-methylphenyl)-1H-indol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-3-(triazol-1-yl)propan-1-one
PubChem CID177171600
Molecular FormulaC36H36F2N8O3
Molecular Weight666.73 g/mol
Exact Mass666.29
IUPAC Name1-[5-[7-fluoro-2-[4-(5-fluoro-3-methoxy-2-pyridinyl)piperazine-1-carbonyl]-4-(3-methylphenyl)-1H-indol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-3-(triazol-1-yl)propan-1-one
SMILESCOc1cc(F)cnc1N1CCN(C(=O)c2cc3c(-c4cccc(C)c4)cc(C4=CCCN(C(=O)CCn5ccnn5)C4)c(F)c3[nH]2)CC1
InChIInChI=1S/C36H36F2N8O3/c1-23-5-3-6-24(17-23)27-19-28(25-7-4-10-45(22-25)32(47)8-11-46-12-9-40-42-46)33(38)34-29(27)20-30(41-34)36(48)44-15-13-43(14-16-44)35-31(49-2)18-26(37)21-39-35/h3,5-7,9,12,17-21,41H,4,8,10-11,13-16,22H2,1-2H3
InChIKeyINMWBLZGIARSNI-UHFFFAOYSA-N
XLogP5.09
TPSA112.48 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500666.73
LogP ≤ 55.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 1-[5-[7-fluoro-2-[4-(5-fluoro-3-methoxy-2-pyridinyl)piperazine-1-carbonyl]-4-(3-methylphenyl)-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

Frequently Asked Questions

What is the IUPAC name of 1-[5-[7-fluoro-2-[4-(5-fluoro-3-methoxy-2-pyridinyl)piperazine-1-carbonyl]-4-(3-methylphenyl)-1H-indol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-3-(triazol-1-yl)propan-1-one?
The IUPAC name of 1-[5-[7-fluoro-2-[4-(5-fluoro-3-methoxy-2-pyridinyl)piperazine-1-carbonyl]-4-(3-methylphenyl)-1H-indol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-3-(triazol-1-yl)propan-1-one (CID 177171600) is 1-[5-[7-fluoro-2-[4-(5-fluoro-3-methoxy-2-pyridinyl)piperazine-1-carbonyl]-4-(3-methylphenyl)-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-[7-fluoro-2-[4-(5-fluoro-3-methoxy-2-pyridinyl)piperazine-1-carbonyl]-4-(3-methylphenyl)-1H-indol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-3-(triazol-1-yl)propan-1-one?
The canonical SMILES for 1-[5-[7-fluoro-2-[4-(5-fluoro-3-methoxy-2-pyridinyl)piperazine-1-carbonyl]-4-(3-methylphenyl)-1H-indol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-3-(triazol-1-yl)propan-1-one is COc1cc(F)cnc1N1CCN(C(=O)c2cc3c(-c4cccc(C)c4)cc(C4=CCCN(C(=O)CCn5ccnn5)C4)c(F)c3[nH]2)CC1.
What is the InChIKey of 1-[5-[7-fluoro-2-[4-(5-fluoro-3-methoxy-2-pyridinyl)piperazine-1-carbonyl]-4-(3-methylphenyl)-1H-indol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-3-(triazol-1-yl)propan-1-one?
The InChIKey is INMWBLZGIARSNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H36F2N8O3/c1-23-5-3-6-24(17-23)27-19-28(25-7-4-10-45(22-25)32(47)8-11-46-12-9-40-42-46)33(38)34-29(27)20-30(41-34)36(48)44-15-13-43(14-16-44)35-31(49-2)18-26(37)21-39-35/h3,5-7,9,12,17-21,41H,4,8,10-11,13-16,22H2,1-2H3.
What are the key properties of 1-[5-[7-fluoro-2-[4-(5-fluoro-3-methoxy-2-pyridinyl)piperazine-1-carbonyl]-4-(3-methylphenyl)-1H-indol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-3-(triazol-1-yl)propan-1-one?
1-[5-[7-fluoro-2-[4-(5-fluoro-3-methoxy-2-pyridinyl)piperazine-1-carbonyl]-4-(3-methylphenyl)-1H-indol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-3-(triazol-1-yl)propan-1-one has a molecular weight of 666.73 g/mol, XLogP of 5.09, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[7-fluoro-2-[4-(5-fluoro-3-methoxy-2-pyridinyl)piperazine-1-carbonyl]-4-(3-methylphenyl)-1H-indol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-3-(triazol-1-yl)propan-1-one is sourced from PubChem (CID 177171600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).