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

C36H36FN7O4S — CID 177170992

IUPAC1-[5-[7-fluoro-4-(4-methoxy-3-pyridinyl)-2-[4-(3-methoxy-2-pyridinyl)piperazine-1-carbonyl]-1H-indol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-3-(1,3-thiazol-2-yl)propan-1-one
SMILESCOc1ccncc1-c1cc(C2=CCCN(C(=O)CCc3nccs3)C2)c(F)c2[nH]c(C(=O)N3CCN(c4ncccc4OC)CC3)cc12
InChIInChI=1S/C36H36FN7O4S/c1-47-29-9-11-38-21-27(29)25-19-24(23-5-4-13-44(22-23)32(45)8-7-31-39-12-18-49-31)33(37)34-26(25)20-28(41-34)36(46)43-16-14-42(15-17-43)35-30(48-2)6-3-10-40-35/h3,5-6,9-12,18-21,41H,4,7-8,13-17,22H2,1-2H3
InChIKeyGVVJGECNTAKMLQ-UHFFFAOYSA-N
MW681.79 g/mol
LogP5.45
Rot. Bonds9

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

1-[5-[7-fluoro-4-(4-methoxy-3-pyridinyl)-2-[4-(3-methoxy-2-pyridinyl)piperazine-1-carbonyl]-1H-indol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-3-(1,3-thiazol-2-yl)propan-1-one (PubChem CID 177170992) has the molecular formula C36H36FN7O4S and a molecular weight of 681.79 g/mol. Its IUPAC name is 1-[5-[7-fluoro-4-(4-methoxy-3-pyridinyl)-2-[4-(3-methoxy-2-pyridinyl)piperazine-1-carbonyl]-1H-indol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-3-(1,3-thiazol-2-yl)propan-1-one.

Molecular Properties

Compound Name1-[5-[7-fluoro-4-(4-methoxy-3-pyridinyl)-2-[4-(3-methoxy-2-pyridinyl)piperazine-1-carbonyl]-1H-indol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-3-(1,3-thiazol-2-yl)propan-1-one
PubChem CID177170992
Molecular FormulaC36H36FN7O4S
Molecular Weight681.79 g/mol
Exact Mass681.25
IUPAC Name1-[5-[7-fluoro-4-(4-methoxy-3-pyridinyl)-2-[4-(3-methoxy-2-pyridinyl)piperazine-1-carbonyl]-1H-indol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-3-(1,3-thiazol-2-yl)propan-1-one
SMILESCOc1ccncc1-c1cc(C2=CCCN(C(=O)CCc3nccs3)C2)c(F)c2[nH]c(C(=O)N3CCN(c4ncccc4OC)CC3)cc12
InChIInChI=1S/C36H36FN7O4S/c1-47-29-9-11-38-21-27(29)25-19-24(23-5-4-13-44(22-23)32(45)8-7-31-39-12-18-49-31)33(37)34-26(25)20-28(41-34)36(46)43-16-14-42(15-17-43)35-30(48-2)6-3-10-40-35/h3,5-6,9-12,18-21,41H,4,7-8,13-17,22H2,1-2H3
InChIKeyGVVJGECNTAKMLQ-UHFFFAOYSA-N
XLogP5.45
TPSA116.78 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500681.79
LogP ≤ 55.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 1-[5-[7-fluoro-4-(4-methoxy-3-pyridinyl)-2-[4-(3-methoxy-2-pyridinyl)piperazine-1-carbonyl]-1H-indol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-3-(1,3-thiazol-2-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-methoxy-3-pyridinyl)-2-[4-(3-methoxy-2-pyridinyl)piperazine-1-carbonyl]-1H-indol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-3-(1,3-thiazol-2-yl)propan-1-one?
The IUPAC name of 1-[5-[7-fluoro-4-(4-methoxy-3-pyridinyl)-2-[4-(3-methoxy-2-pyridinyl)piperazine-1-carbonyl]-1H-indol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-3-(1,3-thiazol-2-yl)propan-1-one (CID 177170992) is 1-[5-[7-fluoro-4-(4-methoxy-3-pyridinyl)-2-[4-(3-methoxy-2-pyridinyl)piperazine-1-carbonyl]-1H-indol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-3-(1,3-thiazol-2-yl)propan-1-one.
What is the SMILES notation for 1-[5-[7-fluoro-4-(4-methoxy-3-pyridinyl)-2-[4-(3-methoxy-2-pyridinyl)piperazine-1-carbonyl]-1H-indol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-3-(1,3-thiazol-2-yl)propan-1-one?
The canonical SMILES for 1-[5-[7-fluoro-4-(4-methoxy-3-pyridinyl)-2-[4-(3-methoxy-2-pyridinyl)piperazine-1-carbonyl]-1H-indol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-3-(1,3-thiazol-2-yl)propan-1-one is COc1ccncc1-c1cc(C2=CCCN(C(=O)CCc3nccs3)C2)c(F)c2[nH]c(C(=O)N3CCN(c4ncccc4OC)CC3)cc12.
What is the InChIKey of 1-[5-[7-fluoro-4-(4-methoxy-3-pyridinyl)-2-[4-(3-methoxy-2-pyridinyl)piperazine-1-carbonyl]-1H-indol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-3-(1,3-thiazol-2-yl)propan-1-one?
The InChIKey is GVVJGECNTAKMLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H36FN7O4S/c1-47-29-9-11-38-21-27(29)25-19-24(23-5-4-13-44(22-23)32(45)8-7-31-39-12-18-49-31)33(37)34-26(25)20-28(41-34)36(46)43-16-14-42(15-17-43)35-30(48-2)6-3-10-40-35/h3,5-6,9-12,18-21,41H,4,7-8,13-17,22H2,1-2H3.
What are the key properties of 1-[5-[7-fluoro-4-(4-methoxy-3-pyridinyl)-2-[4-(3-methoxy-2-pyridinyl)piperazine-1-carbonyl]-1H-indol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-3-(1,3-thiazol-2-yl)propan-1-one?
1-[5-[7-fluoro-4-(4-methoxy-3-pyridinyl)-2-[4-(3-methoxy-2-pyridinyl)piperazine-1-carbonyl]-1H-indol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-3-(1,3-thiazol-2-yl)propan-1-one has a molecular weight of 681.79 g/mol, XLogP of 5.45, 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-methoxy-3-pyridinyl)-2-[4-(3-methoxy-2-pyridinyl)piperazine-1-carbonyl]-1H-indol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-3-(1,3-thiazol-2-yl)propan-1-one is sourced from PubChem (CID 177170992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).