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

C39H37F2N9O4 — CID 177171445

IUPAC1-[5-[7-fluoro-2-[4-(5-fluoro-6-methoxy-2-pyridinyl)piperazine-1-carbonyl]-4-(4-methoxyquinolin-3-yl)-1H-indol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-3-(triazol-1-yl)propan-1-one
SMILESCOc1nc(N2CCN(C(=O)c3cc4c(-c5cnc6ccccc6c5OC)cc(C5=CCCN(C(=O)CCn6ccnn6)C5)c(F)c4[nH]3)CC2)ccc1F
InChIInChI=1S/C39H37F2N9O4/c1-53-37-25-7-3-4-8-31(25)42-22-29(37)27-20-26(24-6-5-13-49(23-24)34(51)11-14-50-15-12-43-46-50)35(41)36-28(27)21-32(44-36)39(52)48-18-16-47(17-19-48)33-10-9-30(40)38(45-33)54-2/h3-4,6-10,12,15,20-22,44H,5,11,13-14,16-19,23H2,1-2H3
InChIKeyGAYASPINNJEPCK-UHFFFAOYSA-N
MW733.78 g/mol
LogP5.33
Rot. Bonds9

About 1-[5-[7-fluoro-2-[4-(5-fluoro-6-methoxy-2-pyridinyl)piperazine-1-carbonyl]-4-(4-methoxyquinolin-3-yl)-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-6-methoxy-2-pyridinyl)piperazine-1-carbonyl]-4-(4-methoxyquinolin-3-yl)-1H-indol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-3-(triazol-1-yl)propan-1-one (PubChem CID 177171445) has the molecular formula C39H37F2N9O4 and a molecular weight of 733.78 g/mol. Its IUPAC name is 1-[5-[7-fluoro-2-[4-(5-fluoro-6-methoxy-2-pyridinyl)piperazine-1-carbonyl]-4-(4-methoxyquinolin-3-yl)-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-6-methoxy-2-pyridinyl)piperazine-1-carbonyl]-4-(4-methoxyquinolin-3-yl)-1H-indol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-3-(triazol-1-yl)propan-1-one
PubChem CID177171445
Molecular FormulaC39H37F2N9O4
Molecular Weight733.78 g/mol
Exact Mass733.29
IUPAC Name1-[5-[7-fluoro-2-[4-(5-fluoro-6-methoxy-2-pyridinyl)piperazine-1-carbonyl]-4-(4-methoxyquinolin-3-yl)-1H-indol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-3-(triazol-1-yl)propan-1-one
SMILESCOc1nc(N2CCN(C(=O)c3cc4c(-c5cnc6ccccc6c5OC)cc(C5=CCCN(C(=O)CCn6ccnn6)C5)c(F)c4[nH]3)CC2)ccc1F
InChIInChI=1S/C39H37F2N9O4/c1-53-37-25-7-3-4-8-31(25)42-22-29(37)27-20-26(24-6-5-13-49(23-24)34(51)11-14-50-15-12-43-46-50)35(41)36-28(27)21-32(44-36)39(52)48-18-16-47(17-19-48)33-10-9-30(40)38(45-33)54-2/h3-4,6-10,12,15,20-22,44H,5,11,13-14,16-19,23H2,1-2H3
InChIKeyGAYASPINNJEPCK-UHFFFAOYSA-N
XLogP5.33
TPSA134.60 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500733.78
LogP ≤ 55.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze 1-[5-[7-fluoro-2-[4-(5-fluoro-6-methoxy-2-pyridinyl)piperazine-1-carbonyl]-4-(4-methoxyquinolin-3-yl)-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-6-methoxy-2-pyridinyl)piperazine-1-carbonyl]-4-(4-methoxyquinolin-3-yl)-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-6-methoxy-2-pyridinyl)piperazine-1-carbonyl]-4-(4-methoxyquinolin-3-yl)-1H-indol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-3-(triazol-1-yl)propan-1-one (CID 177171445) is 1-[5-[7-fluoro-2-[4-(5-fluoro-6-methoxy-2-pyridinyl)piperazine-1-carbonyl]-4-(4-methoxyquinolin-3-yl)-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-6-methoxy-2-pyridinyl)piperazine-1-carbonyl]-4-(4-methoxyquinolin-3-yl)-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-6-methoxy-2-pyridinyl)piperazine-1-carbonyl]-4-(4-methoxyquinolin-3-yl)-1H-indol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-3-(triazol-1-yl)propan-1-one is COc1nc(N2CCN(C(=O)c3cc4c(-c5cnc6ccccc6c5OC)cc(C5=CCCN(C(=O)CCn6ccnn6)C5)c(F)c4[nH]3)CC2)ccc1F.
What is the InChIKey of 1-[5-[7-fluoro-2-[4-(5-fluoro-6-methoxy-2-pyridinyl)piperazine-1-carbonyl]-4-(4-methoxyquinolin-3-yl)-1H-indol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-3-(triazol-1-yl)propan-1-one?
The InChIKey is GAYASPINNJEPCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H37F2N9O4/c1-53-37-25-7-3-4-8-31(25)42-22-29(37)27-20-26(24-6-5-13-49(23-24)34(51)11-14-50-15-12-43-46-50)35(41)36-28(27)21-32(44-36)39(52)48-18-16-47(17-19-48)33-10-9-30(40)38(45-33)54-2/h3-4,6-10,12,15,20-22,44H,5,11,13-14,16-19,23H2,1-2H3.
What are the key properties of 1-[5-[7-fluoro-2-[4-(5-fluoro-6-methoxy-2-pyridinyl)piperazine-1-carbonyl]-4-(4-methoxyquinolin-3-yl)-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-6-methoxy-2-pyridinyl)piperazine-1-carbonyl]-4-(4-methoxyquinolin-3-yl)-1H-indol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-3-(triazol-1-yl)propan-1-one has a molecular weight of 733.78 g/mol, XLogP of 5.33, 9 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-6-methoxy-2-pyridinyl)piperazine-1-carbonyl]-4-(4-methoxyquinolin-3-yl)-1H-indol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-3-(triazol-1-yl)propan-1-one is sourced from PubChem (CID 177171445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).