(6-amino-2-pyridinyl)sulfonylphosphanyl-[6-chloro-5-fluoro-2-(2,2,4-trimethylpyrrolidin-1-yl)-3-pyridinyl]methanone

C18H21ClFN4O3PS — CID 139458762

IUPAC(6-amino-2-pyridinyl)sulfonylphosphanyl-[6-chloro-5-fluoro-2-(2,2,4-trimethylpyrrolidin-1-yl)-3-pyridinyl]methanone
SMILESCC1CN(c2nc(Cl)c(F)cc2C(=O)PS(=O)(=O)c2cccc(N)n2)C(C)(C)C1
InChIInChI=1S/C18H21ClFN4O3PS/c1-10-8-18(2,3)24(9-10)16-11(7-12(20)15(19)23-16)17(25)28-29(26,27)14-6-4-5-13(21)22-14/h4-7,10,28H,8-9H2,1-3H3,(H2,21,22)
InChIKeyDWYDWICMOJKXRN-UHFFFAOYSA-N
MW458.88 g/mol
LogP3.68
Rot. Bonds5

About (6-amino-2-pyridinyl)sulfonylphosphanyl-[6-chloro-5-fluoro-2-(2,2,4-trimethylpyrrolidin-1-yl)-3-pyridinyl]methanone

(6-amino-2-pyridinyl)sulfonylphosphanyl-[6-chloro-5-fluoro-2-(2,2,4-trimethylpyrrolidin-1-yl)-3-pyridinyl]methanone (PubChem CID 139458762) has the molecular formula C18H21ClFN4O3PS and a molecular weight of 458.88 g/mol. Its IUPAC name is (6-amino-2-pyridinyl)sulfonylphosphanyl-[6-chloro-5-fluoro-2-(2,2,4-trimethylpyrrolidin-1-yl)-3-pyridinyl]methanone.

Molecular Properties

Compound Name(6-amino-2-pyridinyl)sulfonylphosphanyl-[6-chloro-5-fluoro-2-(2,2,4-trimethylpyrrolidin-1-yl)-3-pyridinyl]methanone
PubChem CID139458762
Molecular FormulaC18H21ClFN4O3PS
Molecular Weight458.88 g/mol
Exact Mass458.07
IUPAC Name(6-amino-2-pyridinyl)sulfonylphosphanyl-[6-chloro-5-fluoro-2-(2,2,4-trimethylpyrrolidin-1-yl)-3-pyridinyl]methanone
SMILESCC1CN(c2nc(Cl)c(F)cc2C(=O)PS(=O)(=O)c2cccc(N)n2)C(C)(C)C1
InChIInChI=1S/C18H21ClFN4O3PS/c1-10-8-18(2,3)24(9-10)16-11(7-12(20)15(19)23-16)17(25)28-29(26,27)14-6-4-5-13(21)22-14/h4-7,10,28H,8-9H2,1-3H3,(H2,21,22)
InChIKeyDWYDWICMOJKXRN-UHFFFAOYSA-N
XLogP3.68
TPSA106.25 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.88
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (6-amino-2-pyridinyl)sulfonylphosphanyl-[6-chloro-5-fluoro-2-(2,2,4-trimethylpyrrolidin-1-yl)-3-pyridinyl]methanone?
The IUPAC name of (6-amino-2-pyridinyl)sulfonylphosphanyl-[6-chloro-5-fluoro-2-(2,2,4-trimethylpyrrolidin-1-yl)-3-pyridinyl]methanone (CID 139458762) is (6-amino-2-pyridinyl)sulfonylphosphanyl-[6-chloro-5-fluoro-2-(2,2,4-trimethylpyrrolidin-1-yl)-3-pyridinyl]methanone.
What is the SMILES notation for (6-amino-2-pyridinyl)sulfonylphosphanyl-[6-chloro-5-fluoro-2-(2,2,4-trimethylpyrrolidin-1-yl)-3-pyridinyl]methanone?
The canonical SMILES for (6-amino-2-pyridinyl)sulfonylphosphanyl-[6-chloro-5-fluoro-2-(2,2,4-trimethylpyrrolidin-1-yl)-3-pyridinyl]methanone is CC1CN(c2nc(Cl)c(F)cc2C(=O)PS(=O)(=O)c2cccc(N)n2)C(C)(C)C1.
What is the InChIKey of (6-amino-2-pyridinyl)sulfonylphosphanyl-[6-chloro-5-fluoro-2-(2,2,4-trimethylpyrrolidin-1-yl)-3-pyridinyl]methanone?
The InChIKey is DWYDWICMOJKXRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21ClFN4O3PS/c1-10-8-18(2,3)24(9-10)16-11(7-12(20)15(19)23-16)17(25)28-29(26,27)14-6-4-5-13(21)22-14/h4-7,10,28H,8-9H2,1-3H3,(H2,21,22).
What are the key properties of (6-amino-2-pyridinyl)sulfonylphosphanyl-[6-chloro-5-fluoro-2-(2,2,4-trimethylpyrrolidin-1-yl)-3-pyridinyl]methanone?
(6-amino-2-pyridinyl)sulfonylphosphanyl-[6-chloro-5-fluoro-2-(2,2,4-trimethylpyrrolidin-1-yl)-3-pyridinyl]methanone has a molecular weight of 458.88 g/mol, XLogP of 3.68, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (6-amino-2-pyridinyl)sulfonylphosphanyl-[6-chloro-5-fluoro-2-(2,2,4-trimethylpyrrolidin-1-yl)-3-pyridinyl]methanone is sourced from PubChem (CID 139458762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).