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

C34H37FN10O3 — CID 177171220

IUPAC1-[5-[2-[4-(4-ethyl-1H-pyrazol-5-yl)piperazine-1-carbonyl]-7-fluoro-4-(4-methoxy-3-pyridinyl)-1H-indol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-3-(triazol-1-yl)propan-1-one
SMILESCCc1cn[nH]c1N1CCN(C(=O)c2cc3c(-c4cnccc4OC)cc(C4=CCCN(C(=O)CCn5ccnn5)C4)c(F)c3[nH]2)CC1
InChIInChI=1S/C34H37FN10O3/c1-3-22-19-38-40-33(22)42-13-15-43(16-14-42)34(47)28-18-26-25(27-20-36-8-6-29(27)48-2)17-24(31(35)32(26)39-28)23-5-4-10-44(21-23)30(46)7-11-45-12-9-37-41-45/h5-6,8-9,12,17-20,39H,3-4,7,10-11,13-16,21H2,1-2H3,(H,38,40)
InChIKeyWYTWKEGUFVCOCE-UHFFFAOYSA-N
MW652.74 g/mol
LogP3.92
Rot. Bonds9

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

1-[5-[2-[4-(4-ethyl-1H-pyrazol-5-yl)piperazine-1-carbonyl]-7-fluoro-4-(4-methoxy-3-pyridinyl)-1H-indol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-3-(triazol-1-yl)propan-1-one (PubChem CID 177171220) has the molecular formula C34H37FN10O3 and a molecular weight of 652.74 g/mol. Its IUPAC name is 1-[5-[2-[4-(4-ethyl-1H-pyrazol-5-yl)piperazine-1-carbonyl]-7-fluoro-4-(4-methoxy-3-pyridinyl)-1H-indol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-3-(triazol-1-yl)propan-1-one.

Molecular Properties

Compound Name1-[5-[2-[4-(4-ethyl-1H-pyrazol-5-yl)piperazine-1-carbonyl]-7-fluoro-4-(4-methoxy-3-pyridinyl)-1H-indol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-3-(triazol-1-yl)propan-1-one
PubChem CID177171220
Molecular FormulaC34H37FN10O3
Molecular Weight652.74 g/mol
Exact Mass652.30
IUPAC Name1-[5-[2-[4-(4-ethyl-1H-pyrazol-5-yl)piperazine-1-carbonyl]-7-fluoro-4-(4-methoxy-3-pyridinyl)-1H-indol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-3-(triazol-1-yl)propan-1-one
SMILESCCc1cn[nH]c1N1CCN(C(=O)c2cc3c(-c4cnccc4OC)cc(C4=CCCN(C(=O)CCn5ccnn5)C4)c(F)c3[nH]2)CC1
InChIInChI=1S/C34H37FN10O3/c1-3-22-19-38-40-33(22)42-13-15-43(16-14-42)34(47)28-18-26-25(27-20-36-8-6-29(27)48-2)17-24(31(35)32(26)39-28)23-5-4-10-44(21-23)30(46)7-11-45-12-9-37-41-45/h5-6,8-9,12,17-20,39H,3-4,7,10-11,13-16,21H2,1-2H3,(H,38,40)
InChIKeyWYTWKEGUFVCOCE-UHFFFAOYSA-N
XLogP3.92
TPSA141.16 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500652.74
LogP ≤ 53.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 1-[5-[2-[4-(4-ethyl-1H-pyrazol-5-yl)piperazine-1-carbonyl]-7-fluoro-4-(4-methoxy-3-pyridinyl)-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

US20240025884, Example 481
CID 170672844
US20240025884, Example 403
CID 170673135
US20240025884, Example 406
CID 170672829
US20240025884, Example 435
CID 170672923
US20240025884, Example 445
CID 170673159
[5-amino-1-[6-(2,6-difluorophenoxy)-4-methyl-3-pyridinyl]pyrazol-4-yl]-[6-(1-methylpyrazol-4-yl)-5-(1-propan-2-ylpiperidin-4-yl)oxy-1H-indol-2-yl]methanone
CID 124149498
1-[4-[2-[5-amino-1-[6-(2-fluorophenoxy)-4-methyl-3-pyridinyl]pyrazole-4-carbonyl]-5-methyl-1H-indol-6-yl]piperidin-1-yl]ethanone
CID 124149558
N-[5-(2-fluoro-6-methoxyphenyl)-1H-pyrazolo[3,4-c]pyridin-3-yl]-3-(4-methyl-3-oxopiperazin-1-yl)benzamide
CID 134327672
N-[5-[3-[4-(3-fluoro-5-methoxyphenyl)-1H-indol-2-yl]-1H-pyrazolo[5,4-b]pyridin-5-yl]-3-pyridinyl]benzamide
CID 137041732
1-[4-[2-[5-amino-1-[6-(2,6-difluorophenoxy)-4-methyl-3-pyridinyl]pyrazole-4-carbonyl]-5-methyl-1H-indol-6-yl]piperidin-1-yl]ethanone
CID 145749407
3-[2-(4-fluoro-3,5-dimethylphenyl)-5-[5-(2-methoxy-3-methyl-4-pyridinyl)-1H-indole-2-carbonyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-1H-imidazol-2-one
CID 163210916
tert-butyl 4-[4-[2-(dimethylcarbamoyl)-7-fluoro-6-[1-(3-pyrazol-1-ylpropanoyl)-3,6-dihydro-2H-pyridin-5-yl]-1H-indol-4-yl]-3-methoxyphenyl]piperazine-1-carboxylate
CID 176186122

Frequently Asked Questions

What is the IUPAC name of 1-[5-[2-[4-(4-ethyl-1H-pyrazol-5-yl)piperazine-1-carbonyl]-7-fluoro-4-(4-methoxy-3-pyridinyl)-1H-indol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-3-(triazol-1-yl)propan-1-one?
The IUPAC name of 1-[5-[2-[4-(4-ethyl-1H-pyrazol-5-yl)piperazine-1-carbonyl]-7-fluoro-4-(4-methoxy-3-pyridinyl)-1H-indol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-3-(triazol-1-yl)propan-1-one (CID 177171220) is 1-[5-[2-[4-(4-ethyl-1H-pyrazol-5-yl)piperazine-1-carbonyl]-7-fluoro-4-(4-methoxy-3-pyridinyl)-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-[2-[4-(4-ethyl-1H-pyrazol-5-yl)piperazine-1-carbonyl]-7-fluoro-4-(4-methoxy-3-pyridinyl)-1H-indol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-3-(triazol-1-yl)propan-1-one?
The canonical SMILES for 1-[5-[2-[4-(4-ethyl-1H-pyrazol-5-yl)piperazine-1-carbonyl]-7-fluoro-4-(4-methoxy-3-pyridinyl)-1H-indol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-3-(triazol-1-yl)propan-1-one is CCc1cn[nH]c1N1CCN(C(=O)c2cc3c(-c4cnccc4OC)cc(C4=CCCN(C(=O)CCn5ccnn5)C4)c(F)c3[nH]2)CC1.
What is the InChIKey of 1-[5-[2-[4-(4-ethyl-1H-pyrazol-5-yl)piperazine-1-carbonyl]-7-fluoro-4-(4-methoxy-3-pyridinyl)-1H-indol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-3-(triazol-1-yl)propan-1-one?
The InChIKey is WYTWKEGUFVCOCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H37FN10O3/c1-3-22-19-38-40-33(22)42-13-15-43(16-14-42)34(47)28-18-26-25(27-20-36-8-6-29(27)48-2)17-24(31(35)32(26)39-28)23-5-4-10-44(21-23)30(46)7-11-45-12-9-37-41-45/h5-6,8-9,12,17-20,39H,3-4,7,10-11,13-16,21H2,1-2H3,(H,38,40).
What are the key properties of 1-[5-[2-[4-(4-ethyl-1H-pyrazol-5-yl)piperazine-1-carbonyl]-7-fluoro-4-(4-methoxy-3-pyridinyl)-1H-indol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-3-(triazol-1-yl)propan-1-one?
1-[5-[2-[4-(4-ethyl-1H-pyrazol-5-yl)piperazine-1-carbonyl]-7-fluoro-4-(4-methoxy-3-pyridinyl)-1H-indol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-3-(triazol-1-yl)propan-1-one has a molecular weight of 652.74 g/mol, XLogP of 3.92, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[2-[4-(4-ethyl-1H-pyrazol-5-yl)piperazine-1-carbonyl]-7-fluoro-4-(4-methoxy-3-pyridinyl)-1H-indol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-3-(triazol-1-yl)propan-1-one is sourced from PubChem (CID 177171220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).