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

C36H38FN9O3 — CID 177171191

IUPAC1-[5-[4-(4-ethyl-3-pyridinyl)-7-fluoro-2-[4-(6-methoxy-2-pyridinyl)piperazine-1-carbonyl]-1H-indol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-3-(triazol-1-yl)propan-1-one
SMILESCCc1ccncc1-c1cc(C2=CCCN(C(=O)CCn3ccnn3)C2)c(F)c2[nH]c(C(=O)N3CCN(c4cccc(OC)n4)CC3)cc12
InChIInChI=1S/C36H38FN9O3/c1-3-24-9-11-38-22-29(24)27-20-26(25-6-5-13-45(23-25)33(47)10-14-46-15-12-39-42-46)34(37)35-28(27)21-30(40-35)36(48)44-18-16-43(17-19-44)31-7-4-8-32(41-31)49-2/h4,6-9,11-12,15,20-22,40H,3,5,10,13-14,16-19,23H2,1-2H3
InChIKeyGQWQASUEFRMDTL-UHFFFAOYSA-N
MW663.76 g/mol
LogP4.59
Rot. Bonds9

About 1-[5-[4-(4-ethyl-3-pyridinyl)-7-fluoro-2-[4-(6-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-ethyl-3-pyridinyl)-7-fluoro-2-[4-(6-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 177171191) has the molecular formula C36H38FN9O3 and a molecular weight of 663.76 g/mol. Its IUPAC name is 1-[5-[4-(4-ethyl-3-pyridinyl)-7-fluoro-2-[4-(6-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-ethyl-3-pyridinyl)-7-fluoro-2-[4-(6-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 CID177171191
Molecular FormulaC36H38FN9O3
Molecular Weight663.76 g/mol
Exact Mass663.31
IUPAC Name1-[5-[4-(4-ethyl-3-pyridinyl)-7-fluoro-2-[4-(6-methoxy-2-pyridinyl)piperazine-1-carbonyl]-1H-indol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-3-(triazol-1-yl)propan-1-one
SMILESCCc1ccncc1-c1cc(C2=CCCN(C(=O)CCn3ccnn3)C2)c(F)c2[nH]c(C(=O)N3CCN(c4cccc(OC)n4)CC3)cc12
InChIInChI=1S/C36H38FN9O3/c1-3-24-9-11-38-22-29(24)27-20-26(25-6-5-13-45(23-25)33(47)10-14-46-15-12-39-42-46)34(37)35-28(27)21-30(40-35)36(48)44-18-16-43(17-19-44)31-7-4-8-32(41-31)49-2/h4,6-9,11-12,15,20-22,40H,3,5,10,13-14,16-19,23H2,1-2H3
InChIKeyGQWQASUEFRMDTL-UHFFFAOYSA-N
XLogP4.59
TPSA125.37 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms49
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500663.76
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 1-[5-[4-(4-ethyl-3-pyridinyl)-7-fluoro-2-[4-(6-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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Launch Full Analysis

Related Compounds

[4-[3-(ethylamino)-2-pyridyl]piperazin-1-yl]-(5-methoxy-4,6,7-trimethyl-1H-indol-2-yl)methanone
CID 455380
US20240025884, Example 481
CID 170672844
US20240025884, Example 403
CID 170673135
6-[4-(2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-5-ylamino)pyrimidin-2-yl]-N-(6-methoxy-3-pyridinyl)-1H-indole-2-carboxamide
CID 146047698
3-[6-[(6-methoxy-3-pyridinyl)amino]-4-methyl-3-pyridinyl]-N-methyl-1H-pyrrolo[2,3-c]pyridine-7-carboxamide
CID 169551006
US20240025884, Example 406
CID 170672829
US20240025884, Example 435
CID 170672923
US20240025884, Example 445
CID 170673159
1-(sec-butyl)-N-((1-ethyl-3-methoxy-5-methyl-1H-pyrazol-4-yl)methyl)-3-methyl-6-(6-(piperazin-1-yl)pyridin-3-yl)-1H-indole-4-carboxamide
CID 90467336
1-(sec-butyl)-N-((3-methoxy-1,5-dimethyl-1H-pyrazol-4-yl)methyl)-3-methyl-6-(6-(piperazin-1-yl)pyridin-3-yl)-1H-indole-4-carboxamide
CID 90467195
[6-[1-[(6-methoxypyridin-3-yl)methyl]piperidin-4-yl]-1H-indol-2-yl]-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone
CID 118378645
4-(imidazol-1-ylmethyl)-N-[1-[6-(trifluoromethoxy)-2-pyridinyl]ethyl]-1H-indole-2-carboxamide
CID 118497855

Frequently Asked Questions

What is the IUPAC name of 1-[5-[4-(4-ethyl-3-pyridinyl)-7-fluoro-2-[4-(6-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-ethyl-3-pyridinyl)-7-fluoro-2-[4-(6-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 177171191) is 1-[5-[4-(4-ethyl-3-pyridinyl)-7-fluoro-2-[4-(6-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-ethyl-3-pyridinyl)-7-fluoro-2-[4-(6-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-ethyl-3-pyridinyl)-7-fluoro-2-[4-(6-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 CCc1ccncc1-c1cc(C2=CCCN(C(=O)CCn3ccnn3)C2)c(F)c2[nH]c(C(=O)N3CCN(c4cccc(OC)n4)CC3)cc12.
What is the InChIKey of 1-[5-[4-(4-ethyl-3-pyridinyl)-7-fluoro-2-[4-(6-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 GQWQASUEFRMDTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H38FN9O3/c1-3-24-9-11-38-22-29(24)27-20-26(25-6-5-13-45(23-25)33(47)10-14-46-15-12-39-42-46)34(37)35-28(27)21-30(40-35)36(48)44-18-16-43(17-19-44)31-7-4-8-32(41-31)49-2/h4,6-9,11-12,15,20-22,40H,3,5,10,13-14,16-19,23H2,1-2H3.
What are the key properties of 1-[5-[4-(4-ethyl-3-pyridinyl)-7-fluoro-2-[4-(6-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-ethyl-3-pyridinyl)-7-fluoro-2-[4-(6-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 663.76 g/mol, XLogP of 4.59, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[4-(4-ethyl-3-pyridinyl)-7-fluoro-2-[4-(6-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 177171191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).