2-[4-[[(5-chloro-1-propylindol-3-yl)methylamino]methyl]piperidin-1-yl]-N-hydroxypyrimidine-5-carboxamide;1-fluoro-2-hydroperoxyethyne;dihydrofluoride

C25H32ClF3N6O4 — CID 159761793

IUPAC2-[4-[[(5-chloro-1-propylindol-3-yl)methylamino]methyl]piperidin-1-yl]-N-hydroxypyrimidine-5-carboxamide;1-fluoro-2-hydroperoxyethyne;dihydrofluoride
SMILESCCCn1cc(CNCC2CCN(c3ncc(C(=O)NO)cn3)CC2)c2cc(Cl)ccc21.F.F.OOC#CF
InChIInChI=1S/C23H29ClN6O2.C2HFO2.2FH/c1-2-7-30-15-18(20-10-19(24)3-4-21(20)30)12-25-11-16-5-8-29(9-6-16)23-26-13-17(14-27-23)22(31)28-32;3-1-2-5-4;;/h3-4,10,13-16,25,32H,2,5-9,11-12H2,1H3,(H,28,31);4H;2*1H
InChIKeyNEZHOPQFFMWYOZ-UHFFFAOYSA-N
MW573.02 g/mol
LogP4.29
Rot. Bonds8

About 2-[4-[[(5-chloro-1-propylindol-3-yl)methylamino]methyl]piperidin-1-yl]-N-hydroxypyrimidine-5-carboxamide;1-fluoro-2-hydroperoxyethyne;dihydrofluoride

2-[4-[[(5-chloro-1-propylindol-3-yl)methylamino]methyl]piperidin-1-yl]-N-hydroxypyrimidine-5-carboxamide;1-fluoro-2-hydroperoxyethyne;dihydrofluoride (PubChem CID 159761793) has the molecular formula C25H32ClF3N6O4 and a molecular weight of 573.02 g/mol. Its IUPAC name is 2-[4-[[(5-chloro-1-propylindol-3-yl)methylamino]methyl]piperidin-1-yl]-N-hydroxypyrimidine-5-carboxamide;1-fluoro-2-hydroperoxyethyne;dihydrofluoride.

Molecular Properties

Compound Name2-[4-[[(5-chloro-1-propylindol-3-yl)methylamino]methyl]piperidin-1-yl]-N-hydroxypyrimidine-5-carboxamide;1-fluoro-2-hydroperoxyethyne;dihydrofluoride
PubChem CID159761793
Molecular FormulaC25H32ClF3N6O4
Molecular Weight573.02 g/mol
Exact Mass572.21
IUPAC Name2-[4-[[(5-chloro-1-propylindol-3-yl)methylamino]methyl]piperidin-1-yl]-N-hydroxypyrimidine-5-carboxamide;1-fluoro-2-hydroperoxyethyne;dihydrofluoride
SMILESCCCn1cc(CNCC2CCN(c3ncc(C(=O)NO)cn3)CC2)c2cc(Cl)ccc21.F.F.OOC#CF
InChIInChI=1S/C23H29ClN6O2.C2HFO2.2FH/c1-2-7-30-15-18(20-10-19(24)3-4-21(20)30)12-25-11-16-5-8-29(9-6-16)23-26-13-17(14-27-23)22(31)28-32;3-1-2-5-4;;/h3-4,10,13-16,25,32H,2,5-9,11-12H2,1H3,(H,28,31);4H;2*1H
InChIKeyNEZHOPQFFMWYOZ-UHFFFAOYSA-N
XLogP4.29
TPSA124.77 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500573.02
LogP ≤ 54.29
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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-[[(5-chloro-1-propylindol-3-yl)methylamino]methyl]piperidin-1-yl]-N-hydroxypyrimidine-5-carboxamide;1-fluoro-2-hydroperoxyethyne;dihydrofluoride?
The IUPAC name of 2-[4-[[(5-chloro-1-propylindol-3-yl)methylamino]methyl]piperidin-1-yl]-N-hydroxypyrimidine-5-carboxamide;1-fluoro-2-hydroperoxyethyne;dihydrofluoride (CID 159761793) is 2-[4-[[(5-chloro-1-propylindol-3-yl)methylamino]methyl]piperidin-1-yl]-N-hydroxypyrimidine-5-carboxamide;1-fluoro-2-hydroperoxyethyne;dihydrofluoride.
What is the SMILES notation for 2-[4-[[(5-chloro-1-propylindol-3-yl)methylamino]methyl]piperidin-1-yl]-N-hydroxypyrimidine-5-carboxamide;1-fluoro-2-hydroperoxyethyne;dihydrofluoride?
The canonical SMILES for 2-[4-[[(5-chloro-1-propylindol-3-yl)methylamino]methyl]piperidin-1-yl]-N-hydroxypyrimidine-5-carboxamide;1-fluoro-2-hydroperoxyethyne;dihydrofluoride is CCCn1cc(CNCC2CCN(c3ncc(C(=O)NO)cn3)CC2)c2cc(Cl)ccc21.F.F.OOC#CF.
What is the InChIKey of 2-[4-[[(5-chloro-1-propylindol-3-yl)methylamino]methyl]piperidin-1-yl]-N-hydroxypyrimidine-5-carboxamide;1-fluoro-2-hydroperoxyethyne;dihydrofluoride?
The InChIKey is NEZHOPQFFMWYOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29ClN6O2.C2HFO2.2FH/c1-2-7-30-15-18(20-10-19(24)3-4-21(20)30)12-25-11-16-5-8-29(9-6-16)23-26-13-17(14-27-23)22(31)28-32;3-1-2-5-4;;/h3-4,10,13-16,25,32H,2,5-9,11-12H2,1H3,(H,28,31);4H;2*1H.
What are the key properties of 2-[4-[[(5-chloro-1-propylindol-3-yl)methylamino]methyl]piperidin-1-yl]-N-hydroxypyrimidine-5-carboxamide;1-fluoro-2-hydroperoxyethyne;dihydrofluoride?
2-[4-[[(5-chloro-1-propylindol-3-yl)methylamino]methyl]piperidin-1-yl]-N-hydroxypyrimidine-5-carboxamide;1-fluoro-2-hydroperoxyethyne;dihydrofluoride has a molecular weight of 573.02 g/mol, XLogP of 4.29, 8 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[(5-chloro-1-propylindol-3-yl)methylamino]methyl]piperidin-1-yl]-N-hydroxypyrimidine-5-carboxamide;1-fluoro-2-hydroperoxyethyne;dihydrofluoride is sourced from PubChem (CID 159761793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).