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

C38H36FN9O3 — CID 177171406

IUPAC1-[5-[7-fluoro-4-(2-methoxyphenyl)-2-[4-(1,7-naphthyridin-2-yl)piperazine-1-carbonyl]-1H-indol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-3-(triazol-1-yl)propan-1-one
SMILESCOc1ccccc1-c1cc(C2=CCCN(C(=O)CCn3ccnn3)C2)c(F)c2[nH]c(C(=O)N3CCN(c4ccc5ccncc5n4)CC3)cc12
InChIInChI=1S/C38H36FN9O3/c1-51-33-7-3-2-6-27(33)29-21-28(26-5-4-14-47(24-26)35(49)11-15-48-16-13-41-44-48)36(39)37-30(29)22-31(43-37)38(50)46-19-17-45(18-20-46)34-9-8-25-10-12-40-23-32(25)42-34/h2-3,5-10,12-13,16,21-23,43H,4,11,14-15,17-20,24H2,1H3
InChIKeyGGROJWXUPPACSC-UHFFFAOYSA-N
MW685.76 g/mol
LogP5.19
Rot. Bonds8

About 1-[5-[7-fluoro-4-(2-methoxyphenyl)-2-[4-(1,7-naphthyridin-2-yl)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-(2-methoxyphenyl)-2-[4-(1,7-naphthyridin-2-yl)piperazine-1-carbonyl]-1H-indol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-3-(triazol-1-yl)propan-1-one (PubChem CID 177171406) has the molecular formula C38H36FN9O3 and a molecular weight of 685.76 g/mol. Its IUPAC name is 1-[5-[7-fluoro-4-(2-methoxyphenyl)-2-[4-(1,7-naphthyridin-2-yl)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-(2-methoxyphenyl)-2-[4-(1,7-naphthyridin-2-yl)piperazine-1-carbonyl]-1H-indol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-3-(triazol-1-yl)propan-1-one
PubChem CID177171406
Molecular FormulaC38H36FN9O3
Molecular Weight685.76 g/mol
Exact Mass685.29
IUPAC Name1-[5-[7-fluoro-4-(2-methoxyphenyl)-2-[4-(1,7-naphthyridin-2-yl)piperazine-1-carbonyl]-1H-indol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-3-(triazol-1-yl)propan-1-one
SMILESCOc1ccccc1-c1cc(C2=CCCN(C(=O)CCn3ccnn3)C2)c(F)c2[nH]c(C(=O)N3CCN(c4ccc5ccncc5n4)CC3)cc12
InChIInChI=1S/C38H36FN9O3/c1-51-33-7-3-2-6-27(33)29-21-28(26-5-4-14-47(24-26)35(49)11-15-48-16-13-41-44-48)36(39)37-30(29)22-31(43-37)38(50)46-19-17-45(18-20-46)34-9-8-25-10-12-40-23-32(25)42-34/h2-3,5-10,12-13,16,21-23,43H,4,11,14-15,17-20,24H2,1H3
InChIKeyGGROJWXUPPACSC-UHFFFAOYSA-N
XLogP5.19
TPSA125.37 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500685.76
LogP ≤ 55.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 1-[5-[7-fluoro-4-(2-methoxyphenyl)-2-[4-(1,7-naphthyridin-2-yl)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-(2-methoxyphenyl)-2-[4-(1,7-naphthyridin-2-yl)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-(2-methoxyphenyl)-2-[4-(1,7-naphthyridin-2-yl)piperazine-1-carbonyl]-1H-indol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-3-(triazol-1-yl)propan-1-one (CID 177171406) is 1-[5-[7-fluoro-4-(2-methoxyphenyl)-2-[4-(1,7-naphthyridin-2-yl)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-(2-methoxyphenyl)-2-[4-(1,7-naphthyridin-2-yl)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-(2-methoxyphenyl)-2-[4-(1,7-naphthyridin-2-yl)piperazine-1-carbonyl]-1H-indol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-3-(triazol-1-yl)propan-1-one is COc1ccccc1-c1cc(C2=CCCN(C(=O)CCn3ccnn3)C2)c(F)c2[nH]c(C(=O)N3CCN(c4ccc5ccncc5n4)CC3)cc12.
What is the InChIKey of 1-[5-[7-fluoro-4-(2-methoxyphenyl)-2-[4-(1,7-naphthyridin-2-yl)piperazine-1-carbonyl]-1H-indol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-3-(triazol-1-yl)propan-1-one?
The InChIKey is GGROJWXUPPACSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H36FN9O3/c1-51-33-7-3-2-6-27(33)29-21-28(26-5-4-14-47(24-26)35(49)11-15-48-16-13-41-44-48)36(39)37-30(29)22-31(43-37)38(50)46-19-17-45(18-20-46)34-9-8-25-10-12-40-23-32(25)42-34/h2-3,5-10,12-13,16,21-23,43H,4,11,14-15,17-20,24H2,1H3.
What are the key properties of 1-[5-[7-fluoro-4-(2-methoxyphenyl)-2-[4-(1,7-naphthyridin-2-yl)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-(2-methoxyphenyl)-2-[4-(1,7-naphthyridin-2-yl)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 685.76 g/mol, XLogP of 5.19, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[7-fluoro-4-(2-methoxyphenyl)-2-[4-(1,7-naphthyridin-2-yl)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 177171406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).