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

C38H40F2N8O3 — CID 177170134

IUPAC1-[5-[4-(4-ethyl-6-methyl-3-pyridinyl)-7-fluoro-2-[4-(4-fluoro-2-methoxyphenyl)piperazine-1-carbonyl]-1H-indol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-3-(triazol-1-yl)propan-1-one
SMILESCCc1cc(C)ncc1-c1cc(C2=CCCN(C(=O)CCn3ccnn3)C2)c(F)c2[nH]c(C(=O)N3CCN(c4ccc(F)cc4OC)CC3)cc12
InChIInChI=1S/C38H40F2N8O3/c1-4-25-18-24(2)41-22-31(25)29-20-28(26-6-5-11-47(23-26)35(49)9-12-48-13-10-42-44-48)36(40)37-30(29)21-32(43-37)38(50)46-16-14-45(15-17-46)33-8-7-27(39)19-34(33)51-3/h6-8,10,13,18-22,43H,4-5,9,11-12,14-17,23H2,1-3H3
InChIKeyRTKPUURMZNCDHW-UHFFFAOYSA-N
MW694.79 g/mol
LogP5.65
Rot. Bonds9

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

1-[5-[4-(4-ethyl-6-methyl-3-pyridinyl)-7-fluoro-2-[4-(4-fluoro-2-methoxyphenyl)piperazine-1-carbonyl]-1H-indol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-3-(triazol-1-yl)propan-1-one (PubChem CID 177170134) has the molecular formula C38H40F2N8O3 and a molecular weight of 694.79 g/mol. Its IUPAC name is 1-[5-[4-(4-ethyl-6-methyl-3-pyridinyl)-7-fluoro-2-[4-(4-fluoro-2-methoxyphenyl)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-(4-ethyl-6-methyl-3-pyridinyl)-7-fluoro-2-[4-(4-fluoro-2-methoxyphenyl)piperazine-1-carbonyl]-1H-indol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-3-(triazol-1-yl)propan-1-one
PubChem CID177170134
Molecular FormulaC38H40F2N8O3
Molecular Weight694.79 g/mol
Exact Mass694.32
IUPAC Name1-[5-[4-(4-ethyl-6-methyl-3-pyridinyl)-7-fluoro-2-[4-(4-fluoro-2-methoxyphenyl)piperazine-1-carbonyl]-1H-indol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-3-(triazol-1-yl)propan-1-one
SMILESCCc1cc(C)ncc1-c1cc(C2=CCCN(C(=O)CCn3ccnn3)C2)c(F)c2[nH]c(C(=O)N3CCN(c4ccc(F)cc4OC)CC3)cc12
InChIInChI=1S/C38H40F2N8O3/c1-4-25-18-24(2)41-22-31(25)29-20-28(26-6-5-11-47(23-26)35(49)9-12-48-13-10-42-44-48)36(40)37-30(29)21-32(43-37)38(50)46-16-14-45(15-17-46)33-8-7-27(39)19-34(33)51-3/h6-8,10,13,18-22,43H,4-5,9,11-12,14-17,23H2,1-3H3
InChIKeyRTKPUURMZNCDHW-UHFFFAOYSA-N
XLogP5.65
TPSA112.48 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500694.79
LogP ≤ 55.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 1-[5-[4-(4-ethyl-6-methyl-3-pyridinyl)-7-fluoro-2-[4-(4-fluoro-2-methoxyphenyl)piperazine-1-carbonyl]-1H-indol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-3-(triazol-1-yl)propan-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[5-[4-(4-ethyl-6-methyl-3-pyridinyl)-7-fluoro-2-[4-(4-fluoro-2-methoxyphenyl)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-(4-ethyl-6-methyl-3-pyridinyl)-7-fluoro-2-[4-(4-fluoro-2-methoxyphenyl)piperazine-1-carbonyl]-1H-indol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-3-(triazol-1-yl)propan-1-one (CID 177170134) is 1-[5-[4-(4-ethyl-6-methyl-3-pyridinyl)-7-fluoro-2-[4-(4-fluoro-2-methoxyphenyl)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-(4-ethyl-6-methyl-3-pyridinyl)-7-fluoro-2-[4-(4-fluoro-2-methoxyphenyl)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-(4-ethyl-6-methyl-3-pyridinyl)-7-fluoro-2-[4-(4-fluoro-2-methoxyphenyl)piperazine-1-carbonyl]-1H-indol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-3-(triazol-1-yl)propan-1-one is CCc1cc(C)ncc1-c1cc(C2=CCCN(C(=O)CCn3ccnn3)C2)c(F)c2[nH]c(C(=O)N3CCN(c4ccc(F)cc4OC)CC3)cc12.
What is the InChIKey of 1-[5-[4-(4-ethyl-6-methyl-3-pyridinyl)-7-fluoro-2-[4-(4-fluoro-2-methoxyphenyl)piperazine-1-carbonyl]-1H-indol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-3-(triazol-1-yl)propan-1-one?
The InChIKey is RTKPUURMZNCDHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H40F2N8O3/c1-4-25-18-24(2)41-22-31(25)29-20-28(26-6-5-11-47(23-26)35(49)9-12-48-13-10-42-44-48)36(40)37-30(29)21-32(43-37)38(50)46-16-14-45(15-17-46)33-8-7-27(39)19-34(33)51-3/h6-8,10,13,18-22,43H,4-5,9,11-12,14-17,23H2,1-3H3.
What are the key properties of 1-[5-[4-(4-ethyl-6-methyl-3-pyridinyl)-7-fluoro-2-[4-(4-fluoro-2-methoxyphenyl)piperazine-1-carbonyl]-1H-indol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-3-(triazol-1-yl)propan-1-one?
1-[5-[4-(4-ethyl-6-methyl-3-pyridinyl)-7-fluoro-2-[4-(4-fluoro-2-methoxyphenyl)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 694.79 g/mol, XLogP of 5.65, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[4-(4-ethyl-6-methyl-3-pyridinyl)-7-fluoro-2-[4-(4-fluoro-2-methoxyphenyl)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 177170134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).