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

C35H36F2N8O3 — CID 177171752

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

IUPAC3-(1,2-dihydrotriazol-3-yl)-1-[5-[7-fluoro-2-[4-(3-fluoro-2-pyridinyl)piperazine-1-carbonyl]-4-(2-methoxyphenyl)-1H-indol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]propan-1-one
SMILESCOc1ccccc1-c1cc(C2=CCCN(C(=O)CCN3C=CNN3)C2)c(F)c2[nH]c(C(=O)N3CCN(c4ncccc4F)CC3)cc12
InChIInChI=1S/C35H36F2N8O3/c1-48-30-9-3-2-7-24(30)26-20-25(23-6-5-13-44(22-23)31(46)10-14-45-15-12-39-41-45)32(37)33-27(26)21-29(40-33)35(47)43-18-16-42(17-19-43)34-28(36)8-4-11-38-34/h2-4,6-9,11-12,15,20-21,39-41H,5,10,13-14,16-19,22H2,1H3
InChIKeyKNQWUYYVNVDIEI-UHFFFAOYSA-N
MW654.72 g/mol
LogP4.28
Rot. Bonds8

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

3-(1,2-dihydrotriazol-3-yl)-1-[5-[7-fluoro-2-[4-(3-fluoro-2-pyridinyl)piperazine-1-carbonyl]-4-(2-methoxyphenyl)-1H-indol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]propan-1-one (PubChem CID 177171752) has the molecular formula C35H36F2N8O3 and a molecular weight of 654.72 g/mol. Its IUPAC name is 3-(1,2-dihydrotriazol-3-yl)-1-[5-[7-fluoro-2-[4-(3-fluoro-2-pyridinyl)piperazine-1-carbonyl]-4-(2-methoxyphenyl)-1H-indol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]propan-1-one.

Molecular Properties

Compound Name3-(1,2-dihydrotriazol-3-yl)-1-[5-[7-fluoro-2-[4-(3-fluoro-2-pyridinyl)piperazine-1-carbonyl]-4-(2-methoxyphenyl)-1H-indol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]propan-1-one
PubChem CID177171752
Molecular FormulaC35H36F2N8O3
Molecular Weight654.72 g/mol
Exact Mass654.29
IUPAC Name3-(1,2-dihydrotriazol-3-yl)-1-[5-[7-fluoro-2-[4-(3-fluoro-2-pyridinyl)piperazine-1-carbonyl]-4-(2-methoxyphenyl)-1H-indol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]propan-1-one
SMILESCOc1ccccc1-c1cc(C2=CCCN(C(=O)CCN3C=CNN3)C2)c(F)c2[nH]c(C(=O)N3CCN(c4ncccc4F)CC3)cc12
InChIInChI=1S/C35H36F2N8O3/c1-48-30-9-3-2-7-24(30)26-20-25(23-6-5-13-44(22-23)31(46)10-14-45-15-12-39-41-45)32(37)33-27(26)21-29(40-33)35(47)43-18-16-42(17-19-43)34-28(36)8-4-11-38-34/h2-4,6-9,11-12,15,20-21,39-41H,5,10,13-14,16-19,22H2,1H3
InChIKeyKNQWUYYVNVDIEI-UHFFFAOYSA-N
XLogP4.28
TPSA109.07 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500654.72
LogP ≤ 54.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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

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Frequently Asked Questions

What is the IUPAC name of 3-(1,2-dihydrotriazol-3-yl)-1-[5-[7-fluoro-2-[4-(3-fluoro-2-pyridinyl)piperazine-1-carbonyl]-4-(2-methoxyphenyl)-1H-indol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]propan-1-one?
The IUPAC name of 3-(1,2-dihydrotriazol-3-yl)-1-[5-[7-fluoro-2-[4-(3-fluoro-2-pyridinyl)piperazine-1-carbonyl]-4-(2-methoxyphenyl)-1H-indol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]propan-1-one (CID 177171752) is 3-(1,2-dihydrotriazol-3-yl)-1-[5-[7-fluoro-2-[4-(3-fluoro-2-pyridinyl)piperazine-1-carbonyl]-4-(2-methoxyphenyl)-1H-indol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]propan-1-one.
What is the SMILES notation for 3-(1,2-dihydrotriazol-3-yl)-1-[5-[7-fluoro-2-[4-(3-fluoro-2-pyridinyl)piperazine-1-carbonyl]-4-(2-methoxyphenyl)-1H-indol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]propan-1-one?
The canonical SMILES for 3-(1,2-dihydrotriazol-3-yl)-1-[5-[7-fluoro-2-[4-(3-fluoro-2-pyridinyl)piperazine-1-carbonyl]-4-(2-methoxyphenyl)-1H-indol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]propan-1-one is COc1ccccc1-c1cc(C2=CCCN(C(=O)CCN3C=CNN3)C2)c(F)c2[nH]c(C(=O)N3CCN(c4ncccc4F)CC3)cc12.
What is the InChIKey of 3-(1,2-dihydrotriazol-3-yl)-1-[5-[7-fluoro-2-[4-(3-fluoro-2-pyridinyl)piperazine-1-carbonyl]-4-(2-methoxyphenyl)-1H-indol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]propan-1-one?
The InChIKey is KNQWUYYVNVDIEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H36F2N8O3/c1-48-30-9-3-2-7-24(30)26-20-25(23-6-5-13-44(22-23)31(46)10-14-45-15-12-39-41-45)32(37)33-27(26)21-29(40-33)35(47)43-18-16-42(17-19-43)34-28(36)8-4-11-38-34/h2-4,6-9,11-12,15,20-21,39-41H,5,10,13-14,16-19,22H2,1H3.
What are the key properties of 3-(1,2-dihydrotriazol-3-yl)-1-[5-[7-fluoro-2-[4-(3-fluoro-2-pyridinyl)piperazine-1-carbonyl]-4-(2-methoxyphenyl)-1H-indol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]propan-1-one?
3-(1,2-dihydrotriazol-3-yl)-1-[5-[7-fluoro-2-[4-(3-fluoro-2-pyridinyl)piperazine-1-carbonyl]-4-(2-methoxyphenyl)-1H-indol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]propan-1-one has a molecular weight of 654.72 g/mol, XLogP of 4.28, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,2-dihydrotriazol-3-yl)-1-[5-[7-fluoro-2-[4-(3-fluoro-2-pyridinyl)piperazine-1-carbonyl]-4-(2-methoxyphenyl)-1H-indol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]propan-1-one is sourced from PubChem (CID 177171752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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