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

C36H35F3N8O4 — CID 177169885

IUPAC1-[5-[7-fluoro-4-(4-fluoro-2-methoxyphenyl)-2-[4-(5-fluoro-6-methoxy-2-pyridinyl)piperazine-1-carbonyl]-1H-indol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-3-(triazol-1-yl)propan-1-one
SMILESCOc1cc(F)ccc1-c1cc(C2=CCCN(C(=O)CCn3ccnn3)C2)c(F)c2[nH]c(C(=O)N3CCN(c4ccc(F)c(OC)n4)CC3)cc12
InChIInChI=1S/C36H35F3N8O4/c1-50-30-18-23(37)5-6-24(30)26-19-25(22-4-3-11-46(21-22)32(48)9-12-47-13-10-40-43-47)33(39)34-27(26)20-29(41-34)36(49)45-16-14-44(15-17-45)31-8-7-28(38)35(42-31)51-2/h4-8,10,13,18-20,41H,3,9,11-12,14-17,21H2,1-2H3
InChIKeyBBGONZCXFXJJSN-UHFFFAOYSA-N
MW700.72 g/mol
LogP4.92
Rot. Bonds9

About 1-[5-[7-fluoro-4-(4-fluoro-2-methoxyphenyl)-2-[4-(5-fluoro-6-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-[7-fluoro-4-(4-fluoro-2-methoxyphenyl)-2-[4-(5-fluoro-6-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 177169885) has the molecular formula C36H35F3N8O4 and a molecular weight of 700.72 g/mol. Its IUPAC name is 1-[5-[7-fluoro-4-(4-fluoro-2-methoxyphenyl)-2-[4-(5-fluoro-6-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-[7-fluoro-4-(4-fluoro-2-methoxyphenyl)-2-[4-(5-fluoro-6-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 CID177169885
Molecular FormulaC36H35F3N8O4
Molecular Weight700.72 g/mol
Exact Mass700.27
IUPAC Name1-[5-[7-fluoro-4-(4-fluoro-2-methoxyphenyl)-2-[4-(5-fluoro-6-methoxy-2-pyridinyl)piperazine-1-carbonyl]-1H-indol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-3-(triazol-1-yl)propan-1-one
SMILESCOc1cc(F)ccc1-c1cc(C2=CCCN(C(=O)CCn3ccnn3)C2)c(F)c2[nH]c(C(=O)N3CCN(c4ccc(F)c(OC)n4)CC3)cc12
InChIInChI=1S/C36H35F3N8O4/c1-50-30-18-23(37)5-6-24(30)26-19-25(22-4-3-11-46(21-22)32(48)9-12-47-13-10-40-43-47)33(39)34-27(26)20-29(41-34)36(49)45-16-14-44(15-17-45)31-8-7-28(38)35(42-31)51-2/h4-8,10,13,18-20,41H,3,9,11-12,14-17,21H2,1-2H3
InChIKeyBBGONZCXFXJJSN-UHFFFAOYSA-N
XLogP4.92
TPSA121.71 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms51
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500700.72
LogP ≤ 54.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 1-[5-[7-fluoro-4-(4-fluoro-2-methoxyphenyl)-2-[4-(5-fluoro-6-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-[7-fluoro-4-(4-fluoro-2-methoxyphenyl)-2-[4-(5-fluoro-6-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-[7-fluoro-4-(4-fluoro-2-methoxyphenyl)-2-[4-(5-fluoro-6-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 177169885) is 1-[5-[7-fluoro-4-(4-fluoro-2-methoxyphenyl)-2-[4-(5-fluoro-6-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-[7-fluoro-4-(4-fluoro-2-methoxyphenyl)-2-[4-(5-fluoro-6-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-[7-fluoro-4-(4-fluoro-2-methoxyphenyl)-2-[4-(5-fluoro-6-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 COc1cc(F)ccc1-c1cc(C2=CCCN(C(=O)CCn3ccnn3)C2)c(F)c2[nH]c(C(=O)N3CCN(c4ccc(F)c(OC)n4)CC3)cc12.
What is the InChIKey of 1-[5-[7-fluoro-4-(4-fluoro-2-methoxyphenyl)-2-[4-(5-fluoro-6-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 BBGONZCXFXJJSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H35F3N8O4/c1-50-30-18-23(37)5-6-24(30)26-19-25(22-4-3-11-46(21-22)32(48)9-12-47-13-10-40-43-47)33(39)34-27(26)20-29(41-34)36(49)45-16-14-44(15-17-45)31-8-7-28(38)35(42-31)51-2/h4-8,10,13,18-20,41H,3,9,11-12,14-17,21H2,1-2H3.
What are the key properties of 1-[5-[7-fluoro-4-(4-fluoro-2-methoxyphenyl)-2-[4-(5-fluoro-6-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-[7-fluoro-4-(4-fluoro-2-methoxyphenyl)-2-[4-(5-fluoro-6-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 700.72 g/mol, XLogP of 4.92, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[7-fluoro-4-(4-fluoro-2-methoxyphenyl)-2-[4-(5-fluoro-6-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 177169885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).