1-[5-[4-(5-ethyl-1-methyl-3,6-dihydro-2H-pyridin-4-yl)-7-fluoro-2-[4-(5-fluoro-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

C37H43F2N9O3 — CID 176811159

IUPAC1-[5-[4-(5-ethyl-1-methyl-3,6-dihydro-2H-pyridin-4-yl)-7-fluoro-2-[4-(5-fluoro-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
SMILESCCC1=C(c2cc(C3=CCCN(C(=O)CCn4ccnn4)C3)c(F)c3[nH]c(C(=O)N4CCN(c5ncc(F)cc5OC)CC4)cc23)CCN(C)C1
InChIInChI=1S/C37H43F2N9O3/c1-4-24-22-44(2)11-7-27(24)29-19-28(25-6-5-10-47(23-25)33(49)8-12-48-13-9-41-43-48)34(39)35-30(29)20-31(42-35)37(50)46-16-14-45(15-17-46)36-32(51-3)18-26(38)21-40-36/h6,9,13,18-21,42H,4-5,7-8,10-12,14-17,22-23H2,1-3H3
InChIKeyFYQKUYIRHLQTQQ-UHFFFAOYSA-N
MW699.81 g/mol
LogP4.61
Rot. Bonds9

About 1-[5-[4-(5-ethyl-1-methyl-3,6-dihydro-2H-pyridin-4-yl)-7-fluoro-2-[4-(5-fluoro-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-(5-ethyl-1-methyl-3,6-dihydro-2H-pyridin-4-yl)-7-fluoro-2-[4-(5-fluoro-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 176811159) has the molecular formula C37H43F2N9O3 and a molecular weight of 699.81 g/mol. Its IUPAC name is 1-[5-[4-(5-ethyl-1-methyl-3,6-dihydro-2H-pyridin-4-yl)-7-fluoro-2-[4-(5-fluoro-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-(5-ethyl-1-methyl-3,6-dihydro-2H-pyridin-4-yl)-7-fluoro-2-[4-(5-fluoro-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 CID176811159
Molecular FormulaC37H43F2N9O3
Molecular Weight699.81 g/mol
Exact Mass699.35
IUPAC Name1-[5-[4-(5-ethyl-1-methyl-3,6-dihydro-2H-pyridin-4-yl)-7-fluoro-2-[4-(5-fluoro-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
SMILESCCC1=C(c2cc(C3=CCCN(C(=O)CCn4ccnn4)C3)c(F)c3[nH]c(C(=O)N4CCN(c5ncc(F)cc5OC)CC4)cc23)CCN(C)C1
InChIInChI=1S/C37H43F2N9O3/c1-4-24-22-44(2)11-7-27(24)29-19-28(25-6-5-10-47(23-25)33(49)8-12-48-13-9-41-43-48)34(39)35-30(29)20-31(42-35)37(50)46-16-14-45(15-17-46)36-32(51-3)18-26(38)21-40-36/h6,9,13,18-21,42H,4-5,7-8,10-12,14-17,22-23H2,1-3H3
InChIKeyFYQKUYIRHLQTQQ-UHFFFAOYSA-N
XLogP4.61
TPSA115.72 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms51
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500699.81
LogP ≤ 54.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 1-[5-[4-(5-ethyl-1-methyl-3,6-dihydro-2H-pyridin-4-yl)-7-fluoro-2-[4-(5-fluoro-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

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Frequently Asked Questions

What is the IUPAC name of 1-[5-[4-(5-ethyl-1-methyl-3,6-dihydro-2H-pyridin-4-yl)-7-fluoro-2-[4-(5-fluoro-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-(5-ethyl-1-methyl-3,6-dihydro-2H-pyridin-4-yl)-7-fluoro-2-[4-(5-fluoro-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 176811159) is 1-[5-[4-(5-ethyl-1-methyl-3,6-dihydro-2H-pyridin-4-yl)-7-fluoro-2-[4-(5-fluoro-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-(5-ethyl-1-methyl-3,6-dihydro-2H-pyridin-4-yl)-7-fluoro-2-[4-(5-fluoro-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-(5-ethyl-1-methyl-3,6-dihydro-2H-pyridin-4-yl)-7-fluoro-2-[4-(5-fluoro-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 CCC1=C(c2cc(C3=CCCN(C(=O)CCn4ccnn4)C3)c(F)c3[nH]c(C(=O)N4CCN(c5ncc(F)cc5OC)CC4)cc23)CCN(C)C1.
What is the InChIKey of 1-[5-[4-(5-ethyl-1-methyl-3,6-dihydro-2H-pyridin-4-yl)-7-fluoro-2-[4-(5-fluoro-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 FYQKUYIRHLQTQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H43F2N9O3/c1-4-24-22-44(2)11-7-27(24)29-19-28(25-6-5-10-47(23-25)33(49)8-12-48-13-9-41-43-48)34(39)35-30(29)20-31(42-35)37(50)46-16-14-45(15-17-46)36-32(51-3)18-26(38)21-40-36/h6,9,13,18-21,42H,4-5,7-8,10-12,14-17,22-23H2,1-3H3.
What are the key properties of 1-[5-[4-(5-ethyl-1-methyl-3,6-dihydro-2H-pyridin-4-yl)-7-fluoro-2-[4-(5-fluoro-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-(5-ethyl-1-methyl-3,6-dihydro-2H-pyridin-4-yl)-7-fluoro-2-[4-(5-fluoro-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 699.81 g/mol, XLogP of 4.61, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[4-(5-ethyl-1-methyl-3,6-dihydro-2H-pyridin-4-yl)-7-fluoro-2-[4-(5-fluoro-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 176811159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).