tert-butyl-[[(R)-(3-chloro-4-fluorophenyl)-(6-cyano-2-pyridinyl)methyl]amino]-oxidosulfanium

C17H17ClFN3OS — CID 175878359

IUPACtert-butyl-[[(R)-(3-chloro-4-fluorophenyl)-(6-cyano-2-pyridinyl)methyl]amino]-oxidosulfanium
SMILESCC(C)(C)[S+]([O-])N[C@H](c1ccc(F)c(Cl)c1)c1cccc(C#N)n1
InChIInChI=1S/C17H17ClFN3OS/c1-17(2,3)24(23)22-16(11-7-8-14(19)13(18)9-11)15-6-4-5-12(10-20)21-15/h4-9,16,22H,1-3H3/t16-,24?/m1/s1
InChIKeyIHMMAKCJPNQSTI-YAOANENCSA-N
MW365.86 g/mol
LogP3.89
Rot. Bonds4

About tert-butyl-[[(R)-(3-chloro-4-fluorophenyl)-(6-cyano-2-pyridinyl)methyl]amino]-oxidosulfanium

tert-butyl-[[(R)-(3-chloro-4-fluorophenyl)-(6-cyano-2-pyridinyl)methyl]amino]-oxidosulfanium (PubChem CID 175878359) has the molecular formula C17H17ClFN3OS and a molecular weight of 365.86 g/mol. Its IUPAC name is tert-butyl-[[(R)-(3-chloro-4-fluorophenyl)-(6-cyano-2-pyridinyl)methyl]amino]-oxidosulfanium.

Molecular Properties

Compound Nametert-butyl-[[(R)-(3-chloro-4-fluorophenyl)-(6-cyano-2-pyridinyl)methyl]amino]-oxidosulfanium
PubChem CID175878359
Molecular FormulaC17H17ClFN3OS
Molecular Weight365.86 g/mol
Exact Mass365.08
IUPAC Nametert-butyl-[[(R)-(3-chloro-4-fluorophenyl)-(6-cyano-2-pyridinyl)methyl]amino]-oxidosulfanium
SMILESCC(C)(C)[S+]([O-])N[C@H](c1ccc(F)c(Cl)c1)c1cccc(C#N)n1
InChIInChI=1S/C17H17ClFN3OS/c1-17(2,3)24(23)22-16(11-7-8-14(19)13(18)9-11)15-6-4-5-12(10-20)21-15/h4-9,16,22H,1-3H3/t16-,24?/m1/s1
InChIKeyIHMMAKCJPNQSTI-YAOANENCSA-N
XLogP3.89
TPSA71.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.86
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}

Analyze tert-butyl-[[(R)-(3-chloro-4-fluorophenyl)-(6-cyano-2-pyridinyl)methyl]amino]-oxidosulfanium with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl-[[(R)-[5-chloro-6-(trifluoromethyl)-2-pyridinyl]-(4-cyanophenyl)methyl]amino]-oxidosulfanium
CID 175525891
(4S)-N-[(R)-(3-chloro-4-fluorophenyl)-(6-cyano-2-pyridinyl)methyl]-2-oxoimidazolidine-4-carboxamide
CID 175417242
tert-butyl-[[(4-cyclopropyl-3-fluorophenyl)-phenylmethyl]amino]-oxidosulfanium
CID 174151665
6-(5-chloro-2-fluoroanilino)pyridine-2-carbonitrile
CID 64595678
3-[1-(3-chloro-4-fluorophenyl)ethylamino]benzonitrile
CID 43200188
1-(3-chloro-4-fluorophenyl)-N-methyl-1-phenylmethanamine
CID 55181591
6-[[(4-chlorophenyl)-thiophen-2-ylmethyl]amino]pyridine-2-carbonitrile
CID 133392158
2-(3-chloro-4-fluorophenyl)-2-(propylamino)acetonitrile
CID 81145776
6-[[(4-chlorophenyl)-(2-methylcyclopropyl)methyl]amino]pyridine-2-carbonitrile
CID 133392698
2-(3-bromoanilino)-2-(3-chloro-4-fluorophenyl)acetonitrile
CID 81145148
1-(3-chloro-4-fluorophenyl)-2-N,2-dimethylpropane-1,2-diamine
CID 116938921
6-[(1R)-1-iodoethyl]pyridine-2-carbonitrile
CID 137495636

Frequently Asked Questions

What is the IUPAC name of tert-butyl-[[(R)-(3-chloro-4-fluorophenyl)-(6-cyano-2-pyridinyl)methyl]amino]-oxidosulfanium?
The IUPAC name of tert-butyl-[[(R)-(3-chloro-4-fluorophenyl)-(6-cyano-2-pyridinyl)methyl]amino]-oxidosulfanium (CID 175878359) is tert-butyl-[[(R)-(3-chloro-4-fluorophenyl)-(6-cyano-2-pyridinyl)methyl]amino]-oxidosulfanium.
What is the SMILES notation for tert-butyl-[[(R)-(3-chloro-4-fluorophenyl)-(6-cyano-2-pyridinyl)methyl]amino]-oxidosulfanium?
The canonical SMILES for tert-butyl-[[(R)-(3-chloro-4-fluorophenyl)-(6-cyano-2-pyridinyl)methyl]amino]-oxidosulfanium is CC(C)(C)[S+]([O-])N[C@H](c1ccc(F)c(Cl)c1)c1cccc(C#N)n1.
What is the InChIKey of tert-butyl-[[(R)-(3-chloro-4-fluorophenyl)-(6-cyano-2-pyridinyl)methyl]amino]-oxidosulfanium?
The InChIKey is IHMMAKCJPNQSTI-YAOANENCSA-N. The full InChI is InChI=1S/C17H17ClFN3OS/c1-17(2,3)24(23)22-16(11-7-8-14(19)13(18)9-11)15-6-4-5-12(10-20)21-15/h4-9,16,22H,1-3H3/t16-,24?/m1/s1.
What are the key properties of tert-butyl-[[(R)-(3-chloro-4-fluorophenyl)-(6-cyano-2-pyridinyl)methyl]amino]-oxidosulfanium?
tert-butyl-[[(R)-(3-chloro-4-fluorophenyl)-(6-cyano-2-pyridinyl)methyl]amino]-oxidosulfanium has a molecular weight of 365.86 g/mol, XLogP of 3.89, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[[(R)-(3-chloro-4-fluorophenyl)-(6-cyano-2-pyridinyl)methyl]amino]-oxidosulfanium is sourced from PubChem (CID 175878359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).