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

C40H40F3N9O4 — CID 177170849

IUPAC1-[5-[7-fluoro-2-[4-(5-fluoro-3-methoxy-2-pyridinyl)piperazine-1-carbonyl]-4-[3-fluoro-4-(pyrrolidine-1-carbonyl)phenyl]-1H-indol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-3-(triazol-1-yl)propan-1-one
SMILESCOc1cc(F)cnc1N1CCN(C(=O)c2cc3c(-c4ccc(C(=O)N5CCCC5)c(F)c4)cc(C4=CCCN(C(=O)CCn5ccnn5)C4)c(F)c3[nH]2)CC1
InChIInChI=1S/C40H40F3N9O4/c1-56-34-20-27(41)23-44-38(34)48-15-17-50(18-16-48)40(55)33-22-31-29(25-6-7-28(32(42)19-25)39(54)49-10-2-3-11-49)21-30(36(43)37(31)46-33)26-5-4-12-51(24-26)35(53)8-13-52-14-9-45-47-52/h5-7,9,14,19-23,46H,2-4,8,10-13,15-18,24H2,1H3
InChIKeyFXKJCBIKXIWTME-UHFFFAOYSA-N
MW767.81 g/mol
LogP5.15
Rot. Bonds9

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

1-[5-[7-fluoro-2-[4-(5-fluoro-3-methoxy-2-pyridinyl)piperazine-1-carbonyl]-4-[3-fluoro-4-(pyrrolidine-1-carbonyl)phenyl]-1H-indol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-3-(triazol-1-yl)propan-1-one (PubChem CID 177170849) has the molecular formula C40H40F3N9O4 and a molecular weight of 767.81 g/mol. Its IUPAC name is 1-[5-[7-fluoro-2-[4-(5-fluoro-3-methoxy-2-pyridinyl)piperazine-1-carbonyl]-4-[3-fluoro-4-(pyrrolidine-1-carbonyl)phenyl]-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-2-[4-(5-fluoro-3-methoxy-2-pyridinyl)piperazine-1-carbonyl]-4-[3-fluoro-4-(pyrrolidine-1-carbonyl)phenyl]-1H-indol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-3-(triazol-1-yl)propan-1-one
PubChem CID177170849
Molecular FormulaC40H40F3N9O4
Molecular Weight767.81 g/mol
Exact Mass767.32
IUPAC Name1-[5-[7-fluoro-2-[4-(5-fluoro-3-methoxy-2-pyridinyl)piperazine-1-carbonyl]-4-[3-fluoro-4-(pyrrolidine-1-carbonyl)phenyl]-1H-indol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-3-(triazol-1-yl)propan-1-one
SMILESCOc1cc(F)cnc1N1CCN(C(=O)c2cc3c(-c4ccc(C(=O)N5CCCC5)c(F)c4)cc(C4=CCCN(C(=O)CCn5ccnn5)C4)c(F)c3[nH]2)CC1
InChIInChI=1S/C40H40F3N9O4/c1-56-34-20-27(41)23-44-38(34)48-15-17-50(18-16-48)40(55)33-22-31-29(25-6-7-28(32(42)19-25)39(54)49-10-2-3-11-49)21-30(36(43)37(31)46-33)26-5-4-12-51(24-26)35(53)8-13-52-14-9-45-47-52/h5-7,9,14,19-23,46H,2-4,8,10-13,15-18,24H2,1H3
InChIKeyFXKJCBIKXIWTME-UHFFFAOYSA-N
XLogP5.15
TPSA132.79 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500767.81
LogP ≤ 55.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 1-[5-[7-fluoro-2-[4-(5-fluoro-3-methoxy-2-pyridinyl)piperazine-1-carbonyl]-4-[3-fluoro-4-(pyrrolidine-1-carbonyl)phenyl]-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-2-[4-(5-fluoro-3-methoxy-2-pyridinyl)piperazine-1-carbonyl]-4-[3-fluoro-4-(pyrrolidine-1-carbonyl)phenyl]-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-2-[4-(5-fluoro-3-methoxy-2-pyridinyl)piperazine-1-carbonyl]-4-[3-fluoro-4-(pyrrolidine-1-carbonyl)phenyl]-1H-indol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-3-(triazol-1-yl)propan-1-one (CID 177170849) is 1-[5-[7-fluoro-2-[4-(5-fluoro-3-methoxy-2-pyridinyl)piperazine-1-carbonyl]-4-[3-fluoro-4-(pyrrolidine-1-carbonyl)phenyl]-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-2-[4-(5-fluoro-3-methoxy-2-pyridinyl)piperazine-1-carbonyl]-4-[3-fluoro-4-(pyrrolidine-1-carbonyl)phenyl]-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-2-[4-(5-fluoro-3-methoxy-2-pyridinyl)piperazine-1-carbonyl]-4-[3-fluoro-4-(pyrrolidine-1-carbonyl)phenyl]-1H-indol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-3-(triazol-1-yl)propan-1-one is COc1cc(F)cnc1N1CCN(C(=O)c2cc3c(-c4ccc(C(=O)N5CCCC5)c(F)c4)cc(C4=CCCN(C(=O)CCn5ccnn5)C4)c(F)c3[nH]2)CC1.
What is the InChIKey of 1-[5-[7-fluoro-2-[4-(5-fluoro-3-methoxy-2-pyridinyl)piperazine-1-carbonyl]-4-[3-fluoro-4-(pyrrolidine-1-carbonyl)phenyl]-1H-indol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-3-(triazol-1-yl)propan-1-one?
The InChIKey is FXKJCBIKXIWTME-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H40F3N9O4/c1-56-34-20-27(41)23-44-38(34)48-15-17-50(18-16-48)40(55)33-22-31-29(25-6-7-28(32(42)19-25)39(54)49-10-2-3-11-49)21-30(36(43)37(31)46-33)26-5-4-12-51(24-26)35(53)8-13-52-14-9-45-47-52/h5-7,9,14,19-23,46H,2-4,8,10-13,15-18,24H2,1H3.
What are the key properties of 1-[5-[7-fluoro-2-[4-(5-fluoro-3-methoxy-2-pyridinyl)piperazine-1-carbonyl]-4-[3-fluoro-4-(pyrrolidine-1-carbonyl)phenyl]-1H-indol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-3-(triazol-1-yl)propan-1-one?
1-[5-[7-fluoro-2-[4-(5-fluoro-3-methoxy-2-pyridinyl)piperazine-1-carbonyl]-4-[3-fluoro-4-(pyrrolidine-1-carbonyl)phenyl]-1H-indol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-3-(triazol-1-yl)propan-1-one has a molecular weight of 767.81 g/mol, XLogP of 5.15, 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-2-[4-(5-fluoro-3-methoxy-2-pyridinyl)piperazine-1-carbonyl]-4-[3-fluoro-4-(pyrrolidine-1-carbonyl)phenyl]-1H-indol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-3-(triazol-1-yl)propan-1-one is sourced from PubChem (CID 177170849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).