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

C30H42FN5O2S — CID 170541769

IUPACN-cyclohexyl-N'-[(2-fluoro-3-pyridinyl)methyl]-N-methyl-N'-[(1-pyrrolidin-1-ylsulfonylindol-3-yl)methyl]butane-1,4-diamine
SMILESCN(CCCCN(Cc1cccnc1F)Cc1cn(S(=O)(=O)N2CCCC2)c2ccccc12)C1CCCCC1
InChIInChI=1S/C30H42FN5O2S/c1-33(27-13-3-2-4-14-27)18-7-8-19-34(22-25-12-11-17-32-30(25)31)23-26-24-36(29-16-6-5-15-28(26)29)39(37,38)35-20-9-10-21-35/h5-6,11-12,15-17,24,27H,2-4,7-10,13-14,18-23H2,1H3
InChIKeyPDOLSZVSVNEGBF-UHFFFAOYSA-N
MW555.76 g/mol
LogP5.41
Rot. Bonds12

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

N-cyclohexyl-N'-[(2-fluoro-3-pyridinyl)methyl]-N-methyl-N'-[(1-pyrrolidin-1-ylsulfonylindol-3-yl)methyl]butane-1,4-diamine (PubChem CID 170541769) has the molecular formula C30H42FN5O2S and a molecular weight of 555.76 g/mol. Its IUPAC name is N-cyclohexyl-N'-[(2-fluoro-3-pyridinyl)methyl]-N-methyl-N'-[(1-pyrrolidin-1-ylsulfonylindol-3-yl)methyl]butane-1,4-diamine.

Molecular Properties

Compound NameN-cyclohexyl-N'-[(2-fluoro-3-pyridinyl)methyl]-N-methyl-N'-[(1-pyrrolidin-1-ylsulfonylindol-3-yl)methyl]butane-1,4-diamine
PubChem CID170541769
Molecular FormulaC30H42FN5O2S
Molecular Weight555.76 g/mol
Exact Mass555.30
IUPAC NameN-cyclohexyl-N'-[(2-fluoro-3-pyridinyl)methyl]-N-methyl-N'-[(1-pyrrolidin-1-ylsulfonylindol-3-yl)methyl]butane-1,4-diamine
SMILESCN(CCCCN(Cc1cccnc1F)Cc1cn(S(=O)(=O)N2CCCC2)c2ccccc12)C1CCCCC1
InChIInChI=1S/C30H42FN5O2S/c1-33(27-13-3-2-4-14-27)18-7-8-19-34(22-25-12-11-17-32-30(25)31)23-26-24-36(29-16-6-5-15-28(26)29)39(37,38)35-20-9-10-21-35/h5-6,11-12,15-17,24,27H,2-4,7-10,13-14,18-23H2,1H3
InChIKeyPDOLSZVSVNEGBF-UHFFFAOYSA-N
XLogP5.41
TPSA61.68 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.76
LogP ≤ 55.41
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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Frequently Asked Questions

What is the IUPAC name of N-cyclohexyl-N'-[(2-fluoro-3-pyridinyl)methyl]-N-methyl-N'-[(1-pyrrolidin-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-pyrrolidin-1-ylsulfonylindol-3-yl)methyl]butane-1,4-diamine (CID 170541769) is N-cyclohexyl-N'-[(2-fluoro-3-pyridinyl)methyl]-N-methyl-N'-[(1-pyrrolidin-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-pyrrolidin-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-pyrrolidin-1-ylsulfonylindol-3-yl)methyl]butane-1,4-diamine is CN(CCCCN(Cc1cccnc1F)Cc1cn(S(=O)(=O)N2CCCC2)c2ccccc12)C1CCCCC1.
What is the InChIKey of N-cyclohexyl-N'-[(2-fluoro-3-pyridinyl)methyl]-N-methyl-N'-[(1-pyrrolidin-1-ylsulfonylindol-3-yl)methyl]butane-1,4-diamine?
The InChIKey is PDOLSZVSVNEGBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H42FN5O2S/c1-33(27-13-3-2-4-14-27)18-7-8-19-34(22-25-12-11-17-32-30(25)31)23-26-24-36(29-16-6-5-15-28(26)29)39(37,38)35-20-9-10-21-35/h5-6,11-12,15-17,24,27H,2-4,7-10,13-14,18-23H2,1H3.
What are the key properties of N-cyclohexyl-N'-[(2-fluoro-3-pyridinyl)methyl]-N-methyl-N'-[(1-pyrrolidin-1-ylsulfonylindol-3-yl)methyl]butane-1,4-diamine?
N-cyclohexyl-N'-[(2-fluoro-3-pyridinyl)methyl]-N-methyl-N'-[(1-pyrrolidin-1-ylsulfonylindol-3-yl)methyl]butane-1,4-diamine has a molecular weight of 555.76 g/mol, XLogP of 5.41, 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-pyrrolidin-1-ylsulfonylindol-3-yl)methyl]butane-1,4-diamine is sourced from PubChem (CID 170541769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).