1-[5-[7-fluoro-4-(2-methoxy-3-pyridinyl)-2-[4-(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

C35H36FN9O4 — CID 177169847

IUPAC1-[5-[7-fluoro-4-(2-methoxy-3-pyridinyl)-2-[4-(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
SMILESCOc1cccc(N2CCN(C(=O)c3cc4c(-c5cccnc5OC)cc(C5=CCCN(C(=O)CCn6ccnn6)C5)c(F)c4[nH]3)CC2)n1
InChIInChI=1S/C35H36FN9O4/c1-48-30-9-3-8-29(40-30)42-16-18-43(19-17-42)35(47)28-21-27-26(24-7-4-11-37-34(24)49-2)20-25(32(36)33(27)39-28)23-6-5-13-44(22-23)31(46)10-14-45-15-12-38-41-45/h3-4,6-9,11-12,15,20-21,39H,5,10,13-14,16-19,22H2,1-2H3
InChIKeyWHTLKDYIBXHOEE-UHFFFAOYSA-N
MW665.73 g/mol
LogP4.04
Rot. Bonds9

About 1-[5-[7-fluoro-4-(2-methoxy-3-pyridinyl)-2-[4-(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-(2-methoxy-3-pyridinyl)-2-[4-(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 177169847) has the molecular formula C35H36FN9O4 and a molecular weight of 665.73 g/mol. Its IUPAC name is 1-[5-[7-fluoro-4-(2-methoxy-3-pyridinyl)-2-[4-(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-(2-methoxy-3-pyridinyl)-2-[4-(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 CID177169847
Molecular FormulaC35H36FN9O4
Molecular Weight665.73 g/mol
Exact Mass665.29
IUPAC Name1-[5-[7-fluoro-4-(2-methoxy-3-pyridinyl)-2-[4-(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
SMILESCOc1cccc(N2CCN(C(=O)c3cc4c(-c5cccnc5OC)cc(C5=CCCN(C(=O)CCn6ccnn6)C5)c(F)c4[nH]3)CC2)n1
InChIInChI=1S/C35H36FN9O4/c1-48-30-9-3-8-29(40-30)42-16-18-43(19-17-42)35(47)28-21-27-26(24-7-4-11-37-34(24)49-2)20-25(32(36)33(27)39-28)23-6-5-13-44(22-23)31(46)10-14-45-15-12-38-41-45/h3-4,6-9,11-12,15,20-21,39H,5,10,13-14,16-19,22H2,1-2H3
InChIKeyWHTLKDYIBXHOEE-UHFFFAOYSA-N
XLogP4.04
TPSA134.60 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms49
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500665.73
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze 1-[5-[7-fluoro-4-(2-methoxy-3-pyridinyl)-2-[4-(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-(2-methoxy-3-pyridinyl)-2-[4-(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-(2-methoxy-3-pyridinyl)-2-[4-(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 177169847) is 1-[5-[7-fluoro-4-(2-methoxy-3-pyridinyl)-2-[4-(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-(2-methoxy-3-pyridinyl)-2-[4-(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-(2-methoxy-3-pyridinyl)-2-[4-(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 COc1cccc(N2CCN(C(=O)c3cc4c(-c5cccnc5OC)cc(C5=CCCN(C(=O)CCn6ccnn6)C5)c(F)c4[nH]3)CC2)n1.
What is the InChIKey of 1-[5-[7-fluoro-4-(2-methoxy-3-pyridinyl)-2-[4-(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 WHTLKDYIBXHOEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H36FN9O4/c1-48-30-9-3-8-29(40-30)42-16-18-43(19-17-42)35(47)28-21-27-26(24-7-4-11-37-34(24)49-2)20-25(32(36)33(27)39-28)23-6-5-13-44(22-23)31(46)10-14-45-15-12-38-41-45/h3-4,6-9,11-12,15,20-21,39H,5,10,13-14,16-19,22H2,1-2H3.
What are the key properties of 1-[5-[7-fluoro-4-(2-methoxy-3-pyridinyl)-2-[4-(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-(2-methoxy-3-pyridinyl)-2-[4-(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 665.73 g/mol, XLogP of 4.04, 9 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-(2-methoxy-3-pyridinyl)-2-[4-(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 177169847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).