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

C31H44FN5O2S — CID 167070523

IUPACN-cyclohexyl-N'-[(2-fluoro-3-pyridinyl)methyl]-N-methyl-N'-[(1-piperidin-1-ylsulfonylindol-3-yl)methyl]butane-1,4-diamine
SMILESCN(CCCCN(Cc1cccnc1F)Cc1cn(S(=O)(=O)N2CCCCC2)c2ccccc12)C1CCCCC1
InChIInChI=1S/C31H44FN5O2S/c1-34(28-14-4-2-5-15-28)19-10-11-20-35(23-26-13-12-18-33-31(26)32)24-27-25-37(30-17-7-6-16-29(27)30)40(38,39)36-21-8-3-9-22-36/h6-7,12-13,16-18,25,28H,2-5,8-11,14-15,19-24H2,1H3
InChIKeyKDPMNOQFOVWMNS-UHFFFAOYSA-N
MW569.79 g/mol
LogP5.80
Rot. Bonds12

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

N-cyclohexyl-N'-[(2-fluoro-3-pyridinyl)methyl]-N-methyl-N'-[(1-piperidin-1-ylsulfonylindol-3-yl)methyl]butane-1,4-diamine (PubChem CID 167070523) has the molecular formula C31H44FN5O2S and a molecular weight of 569.79 g/mol. Its IUPAC name is N-cyclohexyl-N'-[(2-fluoro-3-pyridinyl)methyl]-N-methyl-N'-[(1-piperidin-1-ylsulfonylindol-3-yl)methyl]butane-1,4-diamine.

Molecular Properties

Compound NameN-cyclohexyl-N'-[(2-fluoro-3-pyridinyl)methyl]-N-methyl-N'-[(1-piperidin-1-ylsulfonylindol-3-yl)methyl]butane-1,4-diamine
PubChem CID167070523
Molecular FormulaC31H44FN5O2S
Molecular Weight569.79 g/mol
Exact Mass569.32
IUPAC NameN-cyclohexyl-N'-[(2-fluoro-3-pyridinyl)methyl]-N-methyl-N'-[(1-piperidin-1-ylsulfonylindol-3-yl)methyl]butane-1,4-diamine
SMILESCN(CCCCN(Cc1cccnc1F)Cc1cn(S(=O)(=O)N2CCCCC2)c2ccccc12)C1CCCCC1
InChIInChI=1S/C31H44FN5O2S/c1-34(28-14-4-2-5-15-28)19-10-11-20-35(23-26-13-12-18-33-31(26)32)24-27-25-37(30-17-7-6-16-29(27)30)40(38,39)36-21-8-3-9-22-36/h6-7,12-13,16-18,25,28H,2-5,8-11,14-15,19-24H2,1H3
InChIKeyKDPMNOQFOVWMNS-UHFFFAOYSA-N
XLogP5.80
TPSA61.68 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500569.79
LogP ≤ 55.80
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'}

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Related Compounds

N-cyclohexyl-N'-[(2-fluoro-3-pyridinyl)methyl]-N-methyl-N'-[(1-pyrrolidin-1-ylsulfonylindol-3-yl)methyl]butane-1,4-diamine
CID 170541769
2-[2-[(2-fluoro-3-pyridinyl)methyl-[(1-piperidin-1-ylsulfonylindol-3-yl)methyl]amino]ethoxy]ethanamine
CID 167070503
N'-[[1-(benzenesulfonyl)indol-3-yl]methyl]-N-cyclohexyl-N-ethyl-N'-[(2-fluoro-3-pyridinyl)methyl]butane-1,4-diamine
CID 163299264
N'-[[1-(benzenesulfonyl)indol-3-yl]methyl]-N-cyclopentyl-N'-[(2-fluoro-3-pyridinyl)methyl]butane-1,4-diamine
CID 163299265
N-[2-[2-[[1-(benzenesulfonyl)indol-3-yl]methyl-[(2-fluoro-3-pyridinyl)methyl]amino]ethoxy]ethyl]-N-cyclobutylcyclopentanamine
CID 163299342
N-[2-[2-[[1-(benzenesulfonyl)indol-3-yl]methyl-[(2-fluoro-3-pyridinyl)methyl]amino]ethoxy]ethyl]cyclohexanamine
CID 163299347
N-[2-[2-[[1-(benzenesulfonyl)indol-3-yl]methyl-[(2-fluoro-3-pyridinyl)methyl]amino]ethoxy]ethyl]cyclopentanamine
CID 163299249
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
N-cyclohexyl-N-methyl-N'-(pyridin-3-ylmethyl)-N'-[[1-[3-(trifluoromethyl)phenyl]indol-3-yl]methyl]propane-1,3-diamine
CID 163299405
N'-[[1-(benzenesulfonyl)indol-3-yl]methyl]-N-cyclohexyl-N'-(pyridin-4-ylmethyl)pentane-1,5-diamine
CID 163299434
N-cyclopentyl-N'-[(2-fluoro-3-pyridinyl)methyl]-N'-(1H-indol-3-ylmethyl)butane-1,4-diamine
CID 163299219
N-cyclohexyl-N'-[(6-fluoro-2-pyridinyl)methyl]-N'-(1H-indol-3-ylmethyl)-N-methylpentane-1,5-diamine
CID 167070651

Frequently Asked Questions

What is the IUPAC name of N-cyclohexyl-N'-[(2-fluoro-3-pyridinyl)methyl]-N-methyl-N'-[(1-piperidin-1-ylsulfonylindol-3-yl)methyl]butane-1,4-diamine?
The IUPAC name of N-cyclohexyl-N'-[(2-fluoro-3-pyridinyl)methyl]-N-methyl-N'-[(1-piperidin-1-ylsulfonylindol-3-yl)methyl]butane-1,4-diamine (CID 167070523) is N-cyclohexyl-N'-[(2-fluoro-3-pyridinyl)methyl]-N-methyl-N'-[(1-piperidin-1-ylsulfonylindol-3-yl)methyl]butane-1,4-diamine.
What is the SMILES notation for N-cyclohexyl-N'-[(2-fluoro-3-pyridinyl)methyl]-N-methyl-N'-[(1-piperidin-1-ylsulfonylindol-3-yl)methyl]butane-1,4-diamine?
The canonical SMILES for N-cyclohexyl-N'-[(2-fluoro-3-pyridinyl)methyl]-N-methyl-N'-[(1-piperidin-1-ylsulfonylindol-3-yl)methyl]butane-1,4-diamine is CN(CCCCN(Cc1cccnc1F)Cc1cn(S(=O)(=O)N2CCCCC2)c2ccccc12)C1CCCCC1.
What is the InChIKey of N-cyclohexyl-N'-[(2-fluoro-3-pyridinyl)methyl]-N-methyl-N'-[(1-piperidin-1-ylsulfonylindol-3-yl)methyl]butane-1,4-diamine?
The InChIKey is KDPMNOQFOVWMNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H44FN5O2S/c1-34(28-14-4-2-5-15-28)19-10-11-20-35(23-26-13-12-18-33-31(26)32)24-27-25-37(30-17-7-6-16-29(27)30)40(38,39)36-21-8-3-9-22-36/h6-7,12-13,16-18,25,28H,2-5,8-11,14-15,19-24H2,1H3.
What are the key properties of N-cyclohexyl-N'-[(2-fluoro-3-pyridinyl)methyl]-N-methyl-N'-[(1-piperidin-1-ylsulfonylindol-3-yl)methyl]butane-1,4-diamine?
N-cyclohexyl-N'-[(2-fluoro-3-pyridinyl)methyl]-N-methyl-N'-[(1-piperidin-1-ylsulfonylindol-3-yl)methyl]butane-1,4-diamine has a molecular weight of 569.79 g/mol, XLogP of 5.80, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclohexyl-N'-[(2-fluoro-3-pyridinyl)methyl]-N-methyl-N'-[(1-piperidin-1-ylsulfonylindol-3-yl)methyl]butane-1,4-diamine is sourced from PubChem (CID 167070523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).