N'-[(2-fluoro-3-pyridinyl)methyl]-N-hexan-3-yl-N-methyl-N'-[(1-piperidin-1-ylsulfanylindol-3-yl)methyl]butane-1,4-diamine

C31H46FN5S — CID 163299358

IUPACN'-[(2-fluoro-3-pyridinyl)methyl]-N-hexan-3-yl-N-methyl-N'-[(1-piperidin-1-ylsulfanylindol-3-yl)methyl]butane-1,4-diamine
SMILESCCCC(CC)N(C)CCCCN(Cc1cccnc1F)Cc1cn(SN2CCCCC2)c2ccccc12
InChIInChI=1S/C31H46FN5S/c1-4-14-28(5-2)34(3)19-11-12-20-35(23-26-15-13-18-33-31(26)32)24-27-25-37(30-17-8-7-16-29(27)30)38-36-21-9-6-10-22-36/h7-8,13,15-18,25,28H,4-6,9-12,14,19-24H2,1-3H3
InChIKeyQKIGPCBNTUBUKH-UHFFFAOYSA-N
MW539.81 g/mol
LogP7.37
Rot. Bonds15

About N'-[(2-fluoro-3-pyridinyl)methyl]-N-hexan-3-yl-N-methyl-N'-[(1-piperidin-1-ylsulfanylindol-3-yl)methyl]butane-1,4-diamine

N'-[(2-fluoro-3-pyridinyl)methyl]-N-hexan-3-yl-N-methyl-N'-[(1-piperidin-1-ylsulfanylindol-3-yl)methyl]butane-1,4-diamine (PubChem CID 163299358) has the molecular formula C31H46FN5S and a molecular weight of 539.81 g/mol. Its IUPAC name is N'-[(2-fluoro-3-pyridinyl)methyl]-N-hexan-3-yl-N-methyl-N'-[(1-piperidin-1-ylsulfanylindol-3-yl)methyl]butane-1,4-diamine.

Molecular Properties

Compound NameN'-[(2-fluoro-3-pyridinyl)methyl]-N-hexan-3-yl-N-methyl-N'-[(1-piperidin-1-ylsulfanylindol-3-yl)methyl]butane-1,4-diamine
PubChem CID163299358
Molecular FormulaC31H46FN5S
Molecular Weight539.81 g/mol
Exact Mass539.35
IUPAC NameN'-[(2-fluoro-3-pyridinyl)methyl]-N-hexan-3-yl-N-methyl-N'-[(1-piperidin-1-ylsulfanylindol-3-yl)methyl]butane-1,4-diamine
SMILESCCCC(CC)N(C)CCCCN(Cc1cccnc1F)Cc1cn(SN2CCCCC2)c2ccccc12
InChIInChI=1S/C31H46FN5S/c1-4-14-28(5-2)34(3)19-11-12-20-35(23-26-15-13-18-33-31(26)32)24-27-25-37(30-17-8-7-16-29(27)30)38-36-21-9-6-10-22-36/h7-8,13,15-18,25,28H,4-6,9-12,14,19-24H2,1-3H3
InChIKeyQKIGPCBNTUBUKH-UHFFFAOYSA-N
XLogP7.37
TPSA27.54 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.81
LogP ≤ 57.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N'-[(2-fluoro-3-pyridinyl)methyl]-N-hexan-3-yl-N-methyl-N'-[(1-piperidin-1-ylsulfanylindol-3-yl)methyl]butane-1,4-diamine?
The IUPAC name of N'-[(2-fluoro-3-pyridinyl)methyl]-N-hexan-3-yl-N-methyl-N'-[(1-piperidin-1-ylsulfanylindol-3-yl)methyl]butane-1,4-diamine (CID 163299358) is N'-[(2-fluoro-3-pyridinyl)methyl]-N-hexan-3-yl-N-methyl-N'-[(1-piperidin-1-ylsulfanylindol-3-yl)methyl]butane-1,4-diamine.
What is the SMILES notation for N'-[(2-fluoro-3-pyridinyl)methyl]-N-hexan-3-yl-N-methyl-N'-[(1-piperidin-1-ylsulfanylindol-3-yl)methyl]butane-1,4-diamine?
The canonical SMILES for N'-[(2-fluoro-3-pyridinyl)methyl]-N-hexan-3-yl-N-methyl-N'-[(1-piperidin-1-ylsulfanylindol-3-yl)methyl]butane-1,4-diamine is CCCC(CC)N(C)CCCCN(Cc1cccnc1F)Cc1cn(SN2CCCCC2)c2ccccc12.
What is the InChIKey of N'-[(2-fluoro-3-pyridinyl)methyl]-N-hexan-3-yl-N-methyl-N'-[(1-piperidin-1-ylsulfanylindol-3-yl)methyl]butane-1,4-diamine?
The InChIKey is QKIGPCBNTUBUKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H46FN5S/c1-4-14-28(5-2)34(3)19-11-12-20-35(23-26-15-13-18-33-31(26)32)24-27-25-37(30-17-8-7-16-29(27)30)38-36-21-9-6-10-22-36/h7-8,13,15-18,25,28H,4-6,9-12,14,19-24H2,1-3H3.
What are the key properties of N'-[(2-fluoro-3-pyridinyl)methyl]-N-hexan-3-yl-N-methyl-N'-[(1-piperidin-1-ylsulfanylindol-3-yl)methyl]butane-1,4-diamine?
N'-[(2-fluoro-3-pyridinyl)methyl]-N-hexan-3-yl-N-methyl-N'-[(1-piperidin-1-ylsulfanylindol-3-yl)methyl]butane-1,4-diamine has a molecular weight of 539.81 g/mol, XLogP of 7.37, 15 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(2-fluoro-3-pyridinyl)methyl]-N-hexan-3-yl-N-methyl-N'-[(1-piperidin-1-ylsulfanylindol-3-yl)methyl]butane-1,4-diamine is sourced from PubChem (CID 163299358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).