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

C35H37FN10O4 — CID 177171776

IUPAC1-[5-[4-(4-ethoxy-3-pyridinyl)-7-fluoro-2-[4-(3-methoxypyridazin-4-yl)piperazine-1-carbonyl]-1H-indol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-3-(triazol-1-yl)propan-1-one
SMILESCCOc1ccncc1-c1cc(C2=CCCN(C(=O)CCn3ccnn3)C2)c(F)c2[nH]c(C(=O)N3CCN(c4ccnnc4OC)CC3)cc12
InChIInChI=1S/C35H37FN10O4/c1-3-50-30-7-9-37-21-27(30)25-19-24(23-5-4-12-45(22-23)31(47)8-13-46-14-11-39-42-46)32(36)33-26(25)20-28(40-33)35(48)44-17-15-43(16-18-44)29-6-10-38-41-34(29)49-2/h5-7,9-11,14,19-21,40H,3-4,8,12-13,15-18,22H2,1-2H3
InChIKeyNTUQZZMBSNHSOX-UHFFFAOYSA-N
MW680.75 g/mol
LogP3.83
Rot. Bonds10

About 1-[5-[4-(4-ethoxy-3-pyridinyl)-7-fluoro-2-[4-(3-methoxypyridazin-4-yl)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-ethoxy-3-pyridinyl)-7-fluoro-2-[4-(3-methoxypyridazin-4-yl)piperazine-1-carbonyl]-1H-indol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-3-(triazol-1-yl)propan-1-one (PubChem CID 177171776) has the molecular formula C35H37FN10O4 and a molecular weight of 680.75 g/mol. Its IUPAC name is 1-[5-[4-(4-ethoxy-3-pyridinyl)-7-fluoro-2-[4-(3-methoxypyridazin-4-yl)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-ethoxy-3-pyridinyl)-7-fluoro-2-[4-(3-methoxypyridazin-4-yl)piperazine-1-carbonyl]-1H-indol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-3-(triazol-1-yl)propan-1-one
PubChem CID177171776
Molecular FormulaC35H37FN10O4
Molecular Weight680.75 g/mol
Exact Mass680.30
IUPAC Name1-[5-[4-(4-ethoxy-3-pyridinyl)-7-fluoro-2-[4-(3-methoxypyridazin-4-yl)piperazine-1-carbonyl]-1H-indol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-3-(triazol-1-yl)propan-1-one
SMILESCCOc1ccncc1-c1cc(C2=CCCN(C(=O)CCn3ccnn3)C2)c(F)c2[nH]c(C(=O)N3CCN(c4ccnnc4OC)CC3)cc12
InChIInChI=1S/C35H37FN10O4/c1-3-50-30-7-9-37-21-27(30)25-19-24(23-5-4-12-45(22-23)31(47)8-13-46-14-11-39-42-46)32(36)33-26(25)20-28(40-33)35(48)44-17-15-43(16-18-44)29-6-10-38-41-34(29)49-2/h5-7,9-11,14,19-21,40H,3-4,8,12-13,15-18,22H2,1-2H3
InChIKeyNTUQZZMBSNHSOX-UHFFFAOYSA-N
XLogP3.83
TPSA147.49 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500680.75
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Analyze 1-[5-[4-(4-ethoxy-3-pyridinyl)-7-fluoro-2-[4-(3-methoxypyridazin-4-yl)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-ethoxy-3-pyridinyl)-7-fluoro-2-[4-(3-methoxypyridazin-4-yl)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-ethoxy-3-pyridinyl)-7-fluoro-2-[4-(3-methoxypyridazin-4-yl)piperazine-1-carbonyl]-1H-indol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-3-(triazol-1-yl)propan-1-one (CID 177171776) is 1-[5-[4-(4-ethoxy-3-pyridinyl)-7-fluoro-2-[4-(3-methoxypyridazin-4-yl)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-ethoxy-3-pyridinyl)-7-fluoro-2-[4-(3-methoxypyridazin-4-yl)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-ethoxy-3-pyridinyl)-7-fluoro-2-[4-(3-methoxypyridazin-4-yl)piperazine-1-carbonyl]-1H-indol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-3-(triazol-1-yl)propan-1-one is CCOc1ccncc1-c1cc(C2=CCCN(C(=O)CCn3ccnn3)C2)c(F)c2[nH]c(C(=O)N3CCN(c4ccnnc4OC)CC3)cc12.
What is the InChIKey of 1-[5-[4-(4-ethoxy-3-pyridinyl)-7-fluoro-2-[4-(3-methoxypyridazin-4-yl)piperazine-1-carbonyl]-1H-indol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-3-(triazol-1-yl)propan-1-one?
The InChIKey is NTUQZZMBSNHSOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H37FN10O4/c1-3-50-30-7-9-37-21-27(30)25-19-24(23-5-4-12-45(22-23)31(47)8-13-46-14-11-39-42-46)32(36)33-26(25)20-28(40-33)35(48)44-17-15-43(16-18-44)29-6-10-38-41-34(29)49-2/h5-7,9-11,14,19-21,40H,3-4,8,12-13,15-18,22H2,1-2H3.
What are the key properties of 1-[5-[4-(4-ethoxy-3-pyridinyl)-7-fluoro-2-[4-(3-methoxypyridazin-4-yl)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-ethoxy-3-pyridinyl)-7-fluoro-2-[4-(3-methoxypyridazin-4-yl)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 680.75 g/mol, XLogP of 3.83, 10 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[4-(4-ethoxy-3-pyridinyl)-7-fluoro-2-[4-(3-methoxypyridazin-4-yl)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 177171776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).