1-[5-[7-fluoro-4-[5-fluoro-2-(methoxymethoxy)phenyl]-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

C37H37F3N8O5 — CID 177170220

IUPAC1-[5-[7-fluoro-4-[5-fluoro-2-(methoxymethoxy)phenyl]-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
SMILESCOCOc1ccc(F)cc1-c1cc(C2=CCCN(C(=O)CCn3ccnn3)C2)c(F)c2[nH]c(C(=O)N3CCN(c4ncc(F)cc4OC)CC3)cc12
InChIInChI=1S/C37H37F3N8O5/c1-51-22-53-31-6-5-24(38)16-28(31)27-18-26(23-4-3-9-47(21-23)33(49)7-10-48-11-8-42-44-48)34(40)35-29(27)19-30(43-35)37(50)46-14-12-45(13-15-46)36-32(52-2)17-25(39)20-41-36/h4-6,8,11,16-20,43H,3,7,9-10,12-15,21-22H2,1-2H3
InChIKeyRVZVGCTUTHJZOO-UHFFFAOYSA-N
MW730.75 g/mol
LogP4.90
Rot. Bonds11

About 1-[5-[7-fluoro-4-[5-fluoro-2-(methoxymethoxy)phenyl]-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-[7-fluoro-4-[5-fluoro-2-(methoxymethoxy)phenyl]-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 177170220) has the molecular formula C37H37F3N8O5 and a molecular weight of 730.75 g/mol. Its IUPAC name is 1-[5-[7-fluoro-4-[5-fluoro-2-(methoxymethoxy)phenyl]-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-[7-fluoro-4-[5-fluoro-2-(methoxymethoxy)phenyl]-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 CID177170220
Molecular FormulaC37H37F3N8O5
Molecular Weight730.75 g/mol
Exact Mass730.28
IUPAC Name1-[5-[7-fluoro-4-[5-fluoro-2-(methoxymethoxy)phenyl]-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
SMILESCOCOc1ccc(F)cc1-c1cc(C2=CCCN(C(=O)CCn3ccnn3)C2)c(F)c2[nH]c(C(=O)N3CCN(c4ncc(F)cc4OC)CC3)cc12
InChIInChI=1S/C37H37F3N8O5/c1-51-22-53-31-6-5-24(38)16-28(31)27-18-26(23-4-3-9-47(21-23)33(49)7-10-48-11-8-42-44-48)34(40)35-29(27)19-30(43-35)37(50)46-14-12-45(13-15-46)36-32(52-2)17-25(39)20-41-36/h4-6,8,11,16-20,43H,3,7,9-10,12-15,21-22H2,1-2H3
InChIKeyRVZVGCTUTHJZOO-UHFFFAOYSA-N
XLogP4.90
TPSA130.94 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms53
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500730.75
LogP ≤ 54.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[5-[7-fluoro-4-[5-fluoro-2-(methoxymethoxy)phenyl]-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-[7-fluoro-4-[5-fluoro-2-(methoxymethoxy)phenyl]-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 177170220) is 1-[5-[7-fluoro-4-[5-fluoro-2-(methoxymethoxy)phenyl]-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-[7-fluoro-4-[5-fluoro-2-(methoxymethoxy)phenyl]-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-[7-fluoro-4-[5-fluoro-2-(methoxymethoxy)phenyl]-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 COCOc1ccc(F)cc1-c1cc(C2=CCCN(C(=O)CCn3ccnn3)C2)c(F)c2[nH]c(C(=O)N3CCN(c4ncc(F)cc4OC)CC3)cc12.
What is the InChIKey of 1-[5-[7-fluoro-4-[5-fluoro-2-(methoxymethoxy)phenyl]-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 RVZVGCTUTHJZOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H37F3N8O5/c1-51-22-53-31-6-5-24(38)16-28(31)27-18-26(23-4-3-9-47(21-23)33(49)7-10-48-11-8-42-44-48)34(40)35-29(27)19-30(43-35)37(50)46-14-12-45(13-15-46)36-32(52-2)17-25(39)20-41-36/h4-6,8,11,16-20,43H,3,7,9-10,12-15,21-22H2,1-2H3.
What are the key properties of 1-[5-[7-fluoro-4-[5-fluoro-2-(methoxymethoxy)phenyl]-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-[7-fluoro-4-[5-fluoro-2-(methoxymethoxy)phenyl]-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 730.75 g/mol, XLogP of 4.90, 11 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[7-fluoro-4-[5-fluoro-2-(methoxymethoxy)phenyl]-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 177170220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).