1-cyano-3-(2,6-difluoro-4-pyridinyl)-2-[6-[1-(thiophene-2-carbonyl)pyrrolidin-3-yl]hexyl]guanidine

C22H26F2N6OS — CID 168813732

IUPAC1-cyano-3-(2,6-difluoro-4-pyridinyl)-2-[6-[1-(thiophene-2-carbonyl)pyrrolidin-3-yl]hexyl]guanidine
SMILESN#CN/C(=N\CCCCCCC1CCN(C(=O)c2cccs2)C1)Nc1cc(F)nc(F)c1
InChIInChI=1S/C22H26F2N6OS/c23-19-12-17(13-20(24)29-19)28-22(27-15-25)26-9-4-2-1-3-6-16-8-10-30(14-16)21(31)18-7-5-11-32-18/h5,7,11-13,16H,1-4,6,8-10,14H2,(H2,26,27,28,29)
InChIKeyAILFSJHZKAICFS-UHFFFAOYSA-N
MW460.55 g/mol
LogP4.37
Rot. Bonds9

About 1-cyano-3-(2,6-difluoro-4-pyridinyl)-2-[6-[1-(thiophene-2-carbonyl)pyrrolidin-3-yl]hexyl]guanidine

1-cyano-3-(2,6-difluoro-4-pyridinyl)-2-[6-[1-(thiophene-2-carbonyl)pyrrolidin-3-yl]hexyl]guanidine (PubChem CID 168813732) has the molecular formula C22H26F2N6OS and a molecular weight of 460.55 g/mol. Its IUPAC name is 1-cyano-3-(2,6-difluoro-4-pyridinyl)-2-[6-[1-(thiophene-2-carbonyl)pyrrolidin-3-yl]hexyl]guanidine.

Molecular Properties

Compound Name1-cyano-3-(2,6-difluoro-4-pyridinyl)-2-[6-[1-(thiophene-2-carbonyl)pyrrolidin-3-yl]hexyl]guanidine
PubChem CID168813732
Molecular FormulaC22H26F2N6OS
Molecular Weight460.55 g/mol
Exact Mass460.19
IUPAC Name1-cyano-3-(2,6-difluoro-4-pyridinyl)-2-[6-[1-(thiophene-2-carbonyl)pyrrolidin-3-yl]hexyl]guanidine
SMILESN#CN/C(=N\CCCCCCC1CCN(C(=O)c2cccs2)C1)Nc1cc(F)nc(F)c1
InChIInChI=1S/C22H26F2N6OS/c23-19-12-17(13-20(24)29-19)28-22(27-15-25)26-9-4-2-1-3-6-16-8-10-30(14-16)21(31)18-7-5-11-32-18/h5,7,11-13,16H,1-4,6,8-10,14H2,(H2,26,27,28,29)
InChIKeyAILFSJHZKAICFS-UHFFFAOYSA-N
XLogP4.37
TPSA93.41 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.55
LogP ≤ 54.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

1-cyano-2-[5-[1-(2,6-dimethoxybenzoyl)pyrrolidin-3-yl]pentyl]-3-pyridin-4-ylguanidine
CID 168813843
[3-(2-bromoethyl)pyrrolidin-1-yl]-thiophen-2-ylmethanone
CID 114801408
[3-(2-chloroethyl)pyrrolidin-1-yl]-thiophen-2-ylmethanone
CID 114801038
5-[1-(thiophene-2-carbonyl)pyrrolidin-3-yl]pentyl 4-methylbenzenesulfonate
CID 168813872
[3-(methylaminomethyl)pyrrolidin-1-yl]-thiophen-2-ylmethanone
CID 63263775
[4-(2-hydroxyethyl)piperidin-1-yl]-thiophen-2-ylmethanone
CID 121200642
(3-benzylpyrrolidin-1-yl)-thiophen-2-ylmethanone
CID 110874320
[3-(methylamino)pyrrolidin-1-yl]-thiophen-2-ylmethanone;hydrochloride
CID 119413673
2-[(E)-5-(1-benzoylpiperidin-4-yl)pent-2-enyl]-1-cyano-3-pyridin-4-ylguanidine
CID 134227263
[4-(aminomethyl)piperidin-1-yl]-thiophen-2-ylmethanone
CID 28706738
4-[[(3S)-1-(thiophene-2-carbonyl)pyrrolidin-3-yl]methyl]benzoic acid
CID 95873674
3-cyano-N-[1-(thiophene-2-carbonyl)piperidin-4-yl]benzamide
CID 110820149

Frequently Asked Questions

What is the IUPAC name of 1-cyano-3-(2,6-difluoro-4-pyridinyl)-2-[6-[1-(thiophene-2-carbonyl)pyrrolidin-3-yl]hexyl]guanidine?
The IUPAC name of 1-cyano-3-(2,6-difluoro-4-pyridinyl)-2-[6-[1-(thiophene-2-carbonyl)pyrrolidin-3-yl]hexyl]guanidine (CID 168813732) is 1-cyano-3-(2,6-difluoro-4-pyridinyl)-2-[6-[1-(thiophene-2-carbonyl)pyrrolidin-3-yl]hexyl]guanidine.
What is the SMILES notation for 1-cyano-3-(2,6-difluoro-4-pyridinyl)-2-[6-[1-(thiophene-2-carbonyl)pyrrolidin-3-yl]hexyl]guanidine?
The canonical SMILES for 1-cyano-3-(2,6-difluoro-4-pyridinyl)-2-[6-[1-(thiophene-2-carbonyl)pyrrolidin-3-yl]hexyl]guanidine is N#CN/C(=N\CCCCCCC1CCN(C(=O)c2cccs2)C1)Nc1cc(F)nc(F)c1.
What is the InChIKey of 1-cyano-3-(2,6-difluoro-4-pyridinyl)-2-[6-[1-(thiophene-2-carbonyl)pyrrolidin-3-yl]hexyl]guanidine?
The InChIKey is AILFSJHZKAICFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26F2N6OS/c23-19-12-17(13-20(24)29-19)28-22(27-15-25)26-9-4-2-1-3-6-16-8-10-30(14-16)21(31)18-7-5-11-32-18/h5,7,11-13,16H,1-4,6,8-10,14H2,(H2,26,27,28,29).
What are the key properties of 1-cyano-3-(2,6-difluoro-4-pyridinyl)-2-[6-[1-(thiophene-2-carbonyl)pyrrolidin-3-yl]hexyl]guanidine?
1-cyano-3-(2,6-difluoro-4-pyridinyl)-2-[6-[1-(thiophene-2-carbonyl)pyrrolidin-3-yl]hexyl]guanidine has a molecular weight of 460.55 g/mol, XLogP of 4.37, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyano-3-(2,6-difluoro-4-pyridinyl)-2-[6-[1-(thiophene-2-carbonyl)pyrrolidin-3-yl]hexyl]guanidine is sourced from PubChem (CID 168813732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).