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

C37H37F2N7O4 — CID 177171742

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC1-[5-[7-fluoro-4-(3-fluoro-2-methoxyphenyl)-2-[4-(2-methoxyphenyl)piperazine-1-carbonyl]-1H-indol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-3-(triazol-1-yl)propan-1-one
SMILESCOc1ccccc1N1CCN(C(=O)c2cc3c(-c4cccc(F)c4OC)cc(C4=CCCN(C(=O)CCn5ccnn5)C4)c(F)c3[nH]2)CC1
InChIInChI=1S/C37H37F2N7O4/c1-49-32-11-4-3-10-31(32)43-17-19-44(20-18-43)37(48)30-22-28-27(25-8-5-9-29(38)36(25)50-2)21-26(34(39)35(28)41-30)24-7-6-14-45(23-24)33(47)12-15-46-16-13-40-42-46/h3-5,7-11,13,16,21-22,41H,6,12,14-15,17-20,23H2,1-2H3
InChIKeyBWMFZPRMKWKJGD-UHFFFAOYSA-N
MW681.74 g/mol
LogP5.39
Rot. Bonds9

About 1-[5-[7-fluoro-4-(3-fluoro-2-methoxyphenyl)-2-[4-(2-methoxyphenyl)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-(3-fluoro-2-methoxyphenyl)-2-[4-(2-methoxyphenyl)piperazine-1-carbonyl]-1H-indol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-3-(triazol-1-yl)propan-1-one (PubChem CID 177171742) has the molecular formula C37H37F2N7O4 and a molecular weight of 681.74 g/mol. Its IUPAC name is 1-[5-[7-fluoro-4-(3-fluoro-2-methoxyphenyl)-2-[4-(2-methoxyphenyl)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-(3-fluoro-2-methoxyphenyl)-2-[4-(2-methoxyphenyl)piperazine-1-carbonyl]-1H-indol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-3-(triazol-1-yl)propan-1-one
PubChem CID177171742
Molecular FormulaC37H37F2N7O4
Molecular Weight681.74 g/mol
Exact Mass681.29
IUPAC Name1-[5-[7-fluoro-4-(3-fluoro-2-methoxyphenyl)-2-[4-(2-methoxyphenyl)piperazine-1-carbonyl]-1H-indol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-3-(triazol-1-yl)propan-1-one
SMILESCOc1ccccc1N1CCN(C(=O)c2cc3c(-c4cccc(F)c4OC)cc(C4=CCCN(C(=O)CCn5ccnn5)C4)c(F)c3[nH]2)CC1
InChIInChI=1S/C37H37F2N7O4/c1-49-32-11-4-3-10-31(32)43-17-19-44(20-18-43)37(48)30-22-28-27(25-8-5-9-29(38)36(25)50-2)21-26(34(39)35(28)41-30)24-7-6-14-45(23-24)33(47)12-15-46-16-13-40-42-46/h3-5,7-11,13,16,21-22,41H,6,12,14-15,17-20,23H2,1-2H3
InChIKeyBWMFZPRMKWKJGD-UHFFFAOYSA-N
XLogP5.39
TPSA108.82 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500681.74
LogP ≤ 55.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 1-[5-[7-fluoro-4-(3-fluoro-2-methoxyphenyl)-2-[4-(2-methoxyphenyl)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-(3-fluoro-2-methoxyphenyl)-2-[4-(2-methoxyphenyl)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-(3-fluoro-2-methoxyphenyl)-2-[4-(2-methoxyphenyl)piperazine-1-carbonyl]-1H-indol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-3-(triazol-1-yl)propan-1-one (CID 177171742) is 1-[5-[7-fluoro-4-(3-fluoro-2-methoxyphenyl)-2-[4-(2-methoxyphenyl)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-(3-fluoro-2-methoxyphenyl)-2-[4-(2-methoxyphenyl)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-(3-fluoro-2-methoxyphenyl)-2-[4-(2-methoxyphenyl)piperazine-1-carbonyl]-1H-indol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-3-(triazol-1-yl)propan-1-one is COc1ccccc1N1CCN(C(=O)c2cc3c(-c4cccc(F)c4OC)cc(C4=CCCN(C(=O)CCn5ccnn5)C4)c(F)c3[nH]2)CC1.
What is the InChIKey of 1-[5-[7-fluoro-4-(3-fluoro-2-methoxyphenyl)-2-[4-(2-methoxyphenyl)piperazine-1-carbonyl]-1H-indol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-3-(triazol-1-yl)propan-1-one?
The InChIKey is BWMFZPRMKWKJGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H37F2N7O4/c1-49-32-11-4-3-10-31(32)43-17-19-44(20-18-43)37(48)30-22-28-27(25-8-5-9-29(38)36(25)50-2)21-26(34(39)35(28)41-30)24-7-6-14-45(23-24)33(47)12-15-46-16-13-40-42-46/h3-5,7-11,13,16,21-22,41H,6,12,14-15,17-20,23H2,1-2H3.
What are the key properties of 1-[5-[7-fluoro-4-(3-fluoro-2-methoxyphenyl)-2-[4-(2-methoxyphenyl)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-(3-fluoro-2-methoxyphenyl)-2-[4-(2-methoxyphenyl)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 681.74 g/mol, XLogP of 5.39, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[7-fluoro-4-(3-fluoro-2-methoxyphenyl)-2-[4-(2-methoxyphenyl)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 177171742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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