N-(3-chloro-2,6-difluoro-4-pyrrolidin-1-ylphenyl)sulfanyloxy-6-fluoropyridin-2-amine

C15H13ClF3N3OS — CID 177006176

IUPACN-(3-chloro-2,6-difluoro-4-pyrrolidin-1-ylphenyl)sulfanyloxy-6-fluoropyridin-2-amine
SMILESFc1cccc(NOSc2c(F)cc(N3CCCC3)c(Cl)c2F)n1
InChIInChI=1S/C15H13ClF3N3OS/c16-13-10(22-6-1-2-7-22)8-9(17)15(14(13)19)24-23-21-12-5-3-4-11(18)20-12/h3-5,8H,1-2,6-7H2,(H,20,21)
InChIKeyPZWJRBPTNQJYLR-UHFFFAOYSA-N
MW375.80 g/mol
LogP4.80
Rot. Bonds5

About N-(3-chloro-2,6-difluoro-4-pyrrolidin-1-ylphenyl)sulfanyloxy-6-fluoropyridin-2-amine

N-(3-chloro-2,6-difluoro-4-pyrrolidin-1-ylphenyl)sulfanyloxy-6-fluoropyridin-2-amine (PubChem CID 177006176) has the molecular formula C15H13ClF3N3OS and a molecular weight of 375.80 g/mol. Its IUPAC name is N-(3-chloro-2,6-difluoro-4-pyrrolidin-1-ylphenyl)sulfanyloxy-6-fluoropyridin-2-amine.

Molecular Properties

Compound NameN-(3-chloro-2,6-difluoro-4-pyrrolidin-1-ylphenyl)sulfanyloxy-6-fluoropyridin-2-amine
PubChem CID177006176
Molecular FormulaC15H13ClF3N3OS
Molecular Weight375.80 g/mol
Exact Mass375.04
IUPAC NameN-(3-chloro-2,6-difluoro-4-pyrrolidin-1-ylphenyl)sulfanyloxy-6-fluoropyridin-2-amine
SMILESFc1cccc(NOSc2c(F)cc(N3CCCC3)c(Cl)c2F)n1
InChIInChI=1S/C15H13ClF3N3OS/c16-13-10(22-6-1-2-7-22)8-9(17)15(14(13)19)24-23-21-12-5-3-4-11(18)20-12/h3-5,8H,1-2,6-7H2,(H,20,21)
InChIKeyPZWJRBPTNQJYLR-UHFFFAOYSA-N
XLogP4.80
TPSA37.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.80
LogP ≤ 54.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-2,6-difluoro-4-pyrrolidin-1-ylphenyl)sulfanyloxy-6-fluoropyridin-2-amine?
The IUPAC name of N-(3-chloro-2,6-difluoro-4-pyrrolidin-1-ylphenyl)sulfanyloxy-6-fluoropyridin-2-amine (CID 177006176) is N-(3-chloro-2,6-difluoro-4-pyrrolidin-1-ylphenyl)sulfanyloxy-6-fluoropyridin-2-amine.
What is the SMILES notation for N-(3-chloro-2,6-difluoro-4-pyrrolidin-1-ylphenyl)sulfanyloxy-6-fluoropyridin-2-amine?
The canonical SMILES for N-(3-chloro-2,6-difluoro-4-pyrrolidin-1-ylphenyl)sulfanyloxy-6-fluoropyridin-2-amine is Fc1cccc(NOSc2c(F)cc(N3CCCC3)c(Cl)c2F)n1.
What is the InChIKey of N-(3-chloro-2,6-difluoro-4-pyrrolidin-1-ylphenyl)sulfanyloxy-6-fluoropyridin-2-amine?
The InChIKey is PZWJRBPTNQJYLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13ClF3N3OS/c16-13-10(22-6-1-2-7-22)8-9(17)15(14(13)19)24-23-21-12-5-3-4-11(18)20-12/h3-5,8H,1-2,6-7H2,(H,20,21).
What are the key properties of N-(3-chloro-2,6-difluoro-4-pyrrolidin-1-ylphenyl)sulfanyloxy-6-fluoropyridin-2-amine?
N-(3-chloro-2,6-difluoro-4-pyrrolidin-1-ylphenyl)sulfanyloxy-6-fluoropyridin-2-amine has a molecular weight of 375.80 g/mol, XLogP of 4.80, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-2,6-difluoro-4-pyrrolidin-1-ylphenyl)sulfanyloxy-6-fluoropyridin-2-amine is sourced from PubChem (CID 177006176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).