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

C39H42F2N8O4 — CID 177171667

IUPAC1-[5-[4-(4-butoxyphenyl)-7-fluoro-2-[4-(5-fluoro-3-methoxy-2-pyridinyl)piperazine-1-carbonyl]-1H-indol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-3-(triazol-1-yl)propan-1-one
SMILESCCCCOc1ccc(-c2cc(C3=CCCN(C(=O)CCn4ccnn4)C3)c(F)c3[nH]c(C(=O)N4CCN(c5ncc(F)cc5OC)CC4)cc23)cc1
InChIInChI=1S/C39H42F2N8O4/c1-3-4-20-53-29-9-7-26(8-10-29)30-22-31(27-6-5-13-48(25-27)35(50)11-14-49-15-12-43-45-49)36(41)37-32(30)23-33(44-37)39(51)47-18-16-46(17-19-47)38-34(52-2)21-28(40)24-42-38/h6-10,12,15,21-24,44H,3-5,11,13-14,16-20,25H2,1-2H3
InChIKeyGFCCONRTTSYQAR-UHFFFAOYSA-N
MW724.81 g/mol
LogP5.96
Rot. Bonds12

About 1-[5-[4-(4-butoxyphenyl)-7-fluoro-2-[4-(5-fluoro-3-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-[4-(4-butoxyphenyl)-7-fluoro-2-[4-(5-fluoro-3-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 177171667) has the molecular formula C39H42F2N8O4 and a molecular weight of 724.81 g/mol. Its IUPAC name is 1-[5-[4-(4-butoxyphenyl)-7-fluoro-2-[4-(5-fluoro-3-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-[4-(4-butoxyphenyl)-7-fluoro-2-[4-(5-fluoro-3-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 CID177171667
Molecular FormulaC39H42F2N8O4
Molecular Weight724.81 g/mol
Exact Mass724.33
IUPAC Name1-[5-[4-(4-butoxyphenyl)-7-fluoro-2-[4-(5-fluoro-3-methoxy-2-pyridinyl)piperazine-1-carbonyl]-1H-indol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-3-(triazol-1-yl)propan-1-one
SMILESCCCCOc1ccc(-c2cc(C3=CCCN(C(=O)CCn4ccnn4)C3)c(F)c3[nH]c(C(=O)N4CCN(c5ncc(F)cc5OC)CC4)cc23)cc1
InChIInChI=1S/C39H42F2N8O4/c1-3-4-20-53-29-9-7-26(8-10-29)30-22-31(27-6-5-13-48(25-27)35(50)11-14-49-15-12-43-45-49)36(41)37-32(30)23-33(44-37)39(51)47-18-16-46(17-19-47)38-34(52-2)21-28(40)24-42-38/h6-10,12,15,21-24,44H,3-5,11,13-14,16-20,25H2,1-2H3
InChIKeyGFCCONRTTSYQAR-UHFFFAOYSA-N
XLogP5.96
TPSA121.71 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500724.81
LogP ≤ 55.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 1-[5-[4-(4-butoxyphenyl)-7-fluoro-2-[4-(5-fluoro-3-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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Related Compounds

2-[3-[5-[[5-[2-(Dimethylamino)ethoxy]-2-pyridinyl]amino]-1-methyl-6-oxo-3-pyridinyl]-5-fluoro-2-(hydroxymethyl)phenyl]-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-1-one
CID 54596801
{5-Amino-1-[6-(2,3-difluoro-phenoxy)-2-methoxy-pyridin-3-yl]-1h-pyrazol-4-yl}-[5-(morpholine-4-carbonyl)-1h-indol-2-yl]-methanone
CID 118138318
{5-Amino-1-[6-(2,5-difluoro-phenoxy)-pyridin-3-yl]-1h-pyrazol-4-yl}-[5-(morpholine-4-carbonyl)-1h-indol-2-yl]-methanone
CID 118138334
{5-Amino-1-[6-(2-fluoro-phenoxy)-pyridin-3-yl]-1h-pyrazol-4-yl}-[5-(morpholine-4-carbonyl)-1h-indol-2-yl]-methanone
CID 118138375
{5-Amino-1-[6-(2,3-difluoro-phenoxy)-pyridin-3-yl]-1h-pyrazol-4-yl}-[5-(morpholine-4-carbonyl)-1h-indol-2-yl]-methanone
CID 118138396
(2S,4R)-1-(2-(3-acetyl-5-(pyrimidin-5-ylamino)-1H-indol-1-yl)acetyl)-N-(5-(benzyloxy)pyridin-2-yl)-4-fluoropyrrolidine-2-carboxamide
CID 118322648
US11098041, Example 4
CID 121249838
[4-(3-benzyloxy-2-pyridyl)piperazin-1-yl]-(1H-indol-2-yl)methanone
CID 468311
1-[4-(3-ethoxy-2-pyridyl)piperazin-1-yl]-2-[4-fluoro-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione
CID 49770016
[3-[2-(dimethylamino)ethoxy]-4-[[6-(5-fluoro-1H-indol-2-yl)pyrazin-2-yl]amino]phenyl]-(4-methylpiperazin-1-yl)methanone
CID 24760461
2-[3-[5-[[5-[2-(Dimethylamino)ethoxy]-2-pyridinyl]amino]-1-methyl-6-oxo-3-pyridinyl]-2-ethyl-5-fluorophenyl]-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-1-one
CID 58043811
N-[2-methoxy-3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-4-methyl-3-[4-(1H-pyrrolo[2,3-b]pyridin-5-yl)triazol-1-yl]benzamide
CID 58366685

Frequently Asked Questions

What is the IUPAC name of 1-[5-[4-(4-butoxyphenyl)-7-fluoro-2-[4-(5-fluoro-3-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-[4-(4-butoxyphenyl)-7-fluoro-2-[4-(5-fluoro-3-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 177171667) is 1-[5-[4-(4-butoxyphenyl)-7-fluoro-2-[4-(5-fluoro-3-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-[4-(4-butoxyphenyl)-7-fluoro-2-[4-(5-fluoro-3-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-[4-(4-butoxyphenyl)-7-fluoro-2-[4-(5-fluoro-3-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 CCCCOc1ccc(-c2cc(C3=CCCN(C(=O)CCn4ccnn4)C3)c(F)c3[nH]c(C(=O)N4CCN(c5ncc(F)cc5OC)CC4)cc23)cc1.
What is the InChIKey of 1-[5-[4-(4-butoxyphenyl)-7-fluoro-2-[4-(5-fluoro-3-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 GFCCONRTTSYQAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H42F2N8O4/c1-3-4-20-53-29-9-7-26(8-10-29)30-22-31(27-6-5-13-48(25-27)35(50)11-14-49-15-12-43-45-49)36(41)37-32(30)23-33(44-37)39(51)47-18-16-46(17-19-47)38-34(52-2)21-28(40)24-42-38/h6-10,12,15,21-24,44H,3-5,11,13-14,16-20,25H2,1-2H3.
What are the key properties of 1-[5-[4-(4-butoxyphenyl)-7-fluoro-2-[4-(5-fluoro-3-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-[4-(4-butoxyphenyl)-7-fluoro-2-[4-(5-fluoro-3-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 724.81 g/mol, XLogP of 5.96, 12 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[4-(4-butoxyphenyl)-7-fluoro-2-[4-(5-fluoro-3-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 177171667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).