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

C37H39F2N9O4 — CID 177170414

IUPAC1-[5-[7-fluoro-2-[4-(5-fluoro-3-methoxy-2-pyridinyl)piperazine-1-carbonyl]-4-(2-propoxy-3-pyridinyl)-1H-indol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-3-(triazol-1-yl)propan-1-one
SMILESCCCOc1ncccc1-c1cc(C2=CCCN(C(=O)CCn3ccnn3)C2)c(F)c2[nH]c(C(=O)N3CCN(c4ncc(F)cc4OC)CC3)cc12
InChIInChI=1S/C37H39F2N9O4/c1-3-18-52-36-26(7-4-9-40-36)28-20-27(24-6-5-11-47(23-24)32(49)8-12-48-13-10-42-44-48)33(39)34-29(28)21-30(43-34)37(50)46-16-14-45(15-17-46)35-31(51-2)19-25(38)22-41-35/h4,6-7,9-10,13,19-22,43H,3,5,8,11-12,14-18,23H2,1-2H3
InChIKeyGXGZPPXDACQUFW-UHFFFAOYSA-N
MW711.77 g/mol
LogP4.96
Rot. Bonds11

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

1-[5-[7-fluoro-2-[4-(5-fluoro-3-methoxy-2-pyridinyl)piperazine-1-carbonyl]-4-(2-propoxy-3-pyridinyl)-1H-indol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-3-(triazol-1-yl)propan-1-one (PubChem CID 177170414) has the molecular formula C37H39F2N9O4 and a molecular weight of 711.77 g/mol. Its IUPAC name is 1-[5-[7-fluoro-2-[4-(5-fluoro-3-methoxy-2-pyridinyl)piperazine-1-carbonyl]-4-(2-propoxy-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-[7-fluoro-2-[4-(5-fluoro-3-methoxy-2-pyridinyl)piperazine-1-carbonyl]-4-(2-propoxy-3-pyridinyl)-1H-indol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-3-(triazol-1-yl)propan-1-one
PubChem CID177170414
Molecular FormulaC37H39F2N9O4
Molecular Weight711.77 g/mol
Exact Mass711.31
IUPAC Name1-[5-[7-fluoro-2-[4-(5-fluoro-3-methoxy-2-pyridinyl)piperazine-1-carbonyl]-4-(2-propoxy-3-pyridinyl)-1H-indol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-3-(triazol-1-yl)propan-1-one
SMILESCCCOc1ncccc1-c1cc(C2=CCCN(C(=O)CCn3ccnn3)C2)c(F)c2[nH]c(C(=O)N3CCN(c4ncc(F)cc4OC)CC3)cc12
InChIInChI=1S/C37H39F2N9O4/c1-3-18-52-36-26(7-4-9-40-36)28-20-27(24-6-5-11-47(23-24)32(49)8-12-48-13-10-42-44-48)33(39)34-29(28)21-30(43-34)37(50)46-16-14-45(15-17-46)35-31(51-2)19-25(38)22-41-35/h4,6-7,9-10,13,19-22,43H,3,5,8,11-12,14-18,23H2,1-2H3
InChIKeyGXGZPPXDACQUFW-UHFFFAOYSA-N
XLogP4.96
TPSA134.60 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms52
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500711.77
LogP ≤ 54.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze 1-[5-[7-fluoro-2-[4-(5-fluoro-3-methoxy-2-pyridinyl)piperazine-1-carbonyl]-4-(2-propoxy-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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Frequently Asked Questions

What is the IUPAC name of 1-[5-[7-fluoro-2-[4-(5-fluoro-3-methoxy-2-pyridinyl)piperazine-1-carbonyl]-4-(2-propoxy-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-[7-fluoro-2-[4-(5-fluoro-3-methoxy-2-pyridinyl)piperazine-1-carbonyl]-4-(2-propoxy-3-pyridinyl)-1H-indol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-3-(triazol-1-yl)propan-1-one (CID 177170414) is 1-[5-[7-fluoro-2-[4-(5-fluoro-3-methoxy-2-pyridinyl)piperazine-1-carbonyl]-4-(2-propoxy-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-[7-fluoro-2-[4-(5-fluoro-3-methoxy-2-pyridinyl)piperazine-1-carbonyl]-4-(2-propoxy-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-[7-fluoro-2-[4-(5-fluoro-3-methoxy-2-pyridinyl)piperazine-1-carbonyl]-4-(2-propoxy-3-pyridinyl)-1H-indol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-3-(triazol-1-yl)propan-1-one is CCCOc1ncccc1-c1cc(C2=CCCN(C(=O)CCn3ccnn3)C2)c(F)c2[nH]c(C(=O)N3CCN(c4ncc(F)cc4OC)CC3)cc12.
What is the InChIKey of 1-[5-[7-fluoro-2-[4-(5-fluoro-3-methoxy-2-pyridinyl)piperazine-1-carbonyl]-4-(2-propoxy-3-pyridinyl)-1H-indol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-3-(triazol-1-yl)propan-1-one?
The InChIKey is GXGZPPXDACQUFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H39F2N9O4/c1-3-18-52-36-26(7-4-9-40-36)28-20-27(24-6-5-11-47(23-24)32(49)8-12-48-13-10-42-44-48)33(39)34-29(28)21-30(43-34)37(50)46-16-14-45(15-17-46)35-31(51-2)19-25(38)22-41-35/h4,6-7,9-10,13,19-22,43H,3,5,8,11-12,14-18,23H2,1-2H3.
What are the key properties of 1-[5-[7-fluoro-2-[4-(5-fluoro-3-methoxy-2-pyridinyl)piperazine-1-carbonyl]-4-(2-propoxy-3-pyridinyl)-1H-indol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-3-(triazol-1-yl)propan-1-one?
1-[5-[7-fluoro-2-[4-(5-fluoro-3-methoxy-2-pyridinyl)piperazine-1-carbonyl]-4-(2-propoxy-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 711.77 g/mol, XLogP of 4.96, 11 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[7-fluoro-2-[4-(5-fluoro-3-methoxy-2-pyridinyl)piperazine-1-carbonyl]-4-(2-propoxy-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 177170414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).