2-[4-[[ethyl-[2-(6-methoxy-1-propylindol-3-yl)ethyl]amino]methyl]piperidin-1-yl]-N-hydroxypyrimidine-5-carboxamide;1-fluoro-2-hydroperoxyethyne;dihydrofluoride

C29H41F3N6O5 — CID 160609102

IUPAC2-[4-[[ethyl-[2-(6-methoxy-1-propylindol-3-yl)ethyl]amino]methyl]piperidin-1-yl]-N-hydroxypyrimidine-5-carboxamide;1-fluoro-2-hydroperoxyethyne;dihydrofluoride
SMILESCCCn1cc(CCN(CC)CC2CCN(c3ncc(C(=O)NO)cn3)CC2)c2ccc(OC)cc21.F.F.OOC#CF
InChIInChI=1S/C27H38N6O3.C2HFO2.2FH/c1-4-11-33-19-21(24-7-6-23(36-3)15-25(24)33)10-12-31(5-2)18-20-8-13-32(14-9-20)27-28-16-22(17-29-27)26(34)30-35;3-1-2-5-4;;/h6-7,15-17,19-20,35H,4-5,8-14,18H2,1-3H3,(H,30,34);4H;2*1H
InChIKeyRFGQUYSIUMMNSK-UHFFFAOYSA-N
MW610.68 g/mol
LogP4.42
Rot. Bonds11

About 2-[4-[[ethyl-[2-(6-methoxy-1-propylindol-3-yl)ethyl]amino]methyl]piperidin-1-yl]-N-hydroxypyrimidine-5-carboxamide;1-fluoro-2-hydroperoxyethyne;dihydrofluoride

2-[4-[[ethyl-[2-(6-methoxy-1-propylindol-3-yl)ethyl]amino]methyl]piperidin-1-yl]-N-hydroxypyrimidine-5-carboxamide;1-fluoro-2-hydroperoxyethyne;dihydrofluoride (PubChem CID 160609102) has the molecular formula C29H41F3N6O5 and a molecular weight of 610.68 g/mol. Its IUPAC name is 2-[4-[[ethyl-[2-(6-methoxy-1-propylindol-3-yl)ethyl]amino]methyl]piperidin-1-yl]-N-hydroxypyrimidine-5-carboxamide;1-fluoro-2-hydroperoxyethyne;dihydrofluoride.

Molecular Properties

Compound Name2-[4-[[ethyl-[2-(6-methoxy-1-propylindol-3-yl)ethyl]amino]methyl]piperidin-1-yl]-N-hydroxypyrimidine-5-carboxamide;1-fluoro-2-hydroperoxyethyne;dihydrofluoride
PubChem CID160609102
Molecular FormulaC29H41F3N6O5
Molecular Weight610.68 g/mol
Exact Mass610.31
IUPAC Name2-[4-[[ethyl-[2-(6-methoxy-1-propylindol-3-yl)ethyl]amino]methyl]piperidin-1-yl]-N-hydroxypyrimidine-5-carboxamide;1-fluoro-2-hydroperoxyethyne;dihydrofluoride
SMILESCCCn1cc(CCN(CC)CC2CCN(c3ncc(C(=O)NO)cn3)CC2)c2ccc(OC)cc21.F.F.OOC#CF
InChIInChI=1S/C27H38N6O3.C2HFO2.2FH/c1-4-11-33-19-21(24-7-6-23(36-3)15-25(24)33)10-12-31(5-2)18-20-8-13-32(14-9-20)27-28-16-22(17-29-27)26(34)30-35;3-1-2-5-4;;/h6-7,15-17,19-20,35H,4-5,8-14,18H2,1-3H3,(H,30,34);4H;2*1H
InChIKeyRFGQUYSIUMMNSK-UHFFFAOYSA-N
XLogP4.42
TPSA125.21 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500610.68
LogP ≤ 54.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[[ethyl-[2-(6-methoxy-1-propylindol-3-yl)ethyl]amino]methyl]piperidin-1-yl]-N-hydroxypyrimidine-5-carboxamide;1-fluoro-2-hydroperoxyethyne;dihydrofluoride?
The IUPAC name of 2-[4-[[ethyl-[2-(6-methoxy-1-propylindol-3-yl)ethyl]amino]methyl]piperidin-1-yl]-N-hydroxypyrimidine-5-carboxamide;1-fluoro-2-hydroperoxyethyne;dihydrofluoride (CID 160609102) is 2-[4-[[ethyl-[2-(6-methoxy-1-propylindol-3-yl)ethyl]amino]methyl]piperidin-1-yl]-N-hydroxypyrimidine-5-carboxamide;1-fluoro-2-hydroperoxyethyne;dihydrofluoride.
What is the SMILES notation for 2-[4-[[ethyl-[2-(6-methoxy-1-propylindol-3-yl)ethyl]amino]methyl]piperidin-1-yl]-N-hydroxypyrimidine-5-carboxamide;1-fluoro-2-hydroperoxyethyne;dihydrofluoride?
The canonical SMILES for 2-[4-[[ethyl-[2-(6-methoxy-1-propylindol-3-yl)ethyl]amino]methyl]piperidin-1-yl]-N-hydroxypyrimidine-5-carboxamide;1-fluoro-2-hydroperoxyethyne;dihydrofluoride is CCCn1cc(CCN(CC)CC2CCN(c3ncc(C(=O)NO)cn3)CC2)c2ccc(OC)cc21.F.F.OOC#CF.
What is the InChIKey of 2-[4-[[ethyl-[2-(6-methoxy-1-propylindol-3-yl)ethyl]amino]methyl]piperidin-1-yl]-N-hydroxypyrimidine-5-carboxamide;1-fluoro-2-hydroperoxyethyne;dihydrofluoride?
The InChIKey is RFGQUYSIUMMNSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H38N6O3.C2HFO2.2FH/c1-4-11-33-19-21(24-7-6-23(36-3)15-25(24)33)10-12-31(5-2)18-20-8-13-32(14-9-20)27-28-16-22(17-29-27)26(34)30-35;3-1-2-5-4;;/h6-7,15-17,19-20,35H,4-5,8-14,18H2,1-3H3,(H,30,34);4H;2*1H.
What are the key properties of 2-[4-[[ethyl-[2-(6-methoxy-1-propylindol-3-yl)ethyl]amino]methyl]piperidin-1-yl]-N-hydroxypyrimidine-5-carboxamide;1-fluoro-2-hydroperoxyethyne;dihydrofluoride?
2-[4-[[ethyl-[2-(6-methoxy-1-propylindol-3-yl)ethyl]amino]methyl]piperidin-1-yl]-N-hydroxypyrimidine-5-carboxamide;1-fluoro-2-hydroperoxyethyne;dihydrofluoride has a molecular weight of 610.68 g/mol, XLogP of 4.42, 11 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[ethyl-[2-(6-methoxy-1-propylindol-3-yl)ethyl]amino]methyl]piperidin-1-yl]-N-hydroxypyrimidine-5-carboxamide;1-fluoro-2-hydroperoxyethyne;dihydrofluoride is sourced from PubChem (CID 160609102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).