N-[2-[(2-chloro-6-fluorophenyl)methylamino]-3-fluorophenyl]sulfanyl-6-methoxypyridin-3-amine

C19H16ClF2N3OS — CID 129042404

IUPACN-[2-[(2-chloro-6-fluorophenyl)methylamino]-3-fluorophenyl]sulfanyl-6-methoxypyridin-3-amine
SMILESCOc1ccc(NSc2cccc(F)c2NCc2c(F)cccc2Cl)cn1
InChIInChI=1S/C19H16ClF2N3OS/c1-26-18-9-8-12(10-23-18)25-27-17-7-3-6-16(22)19(17)24-11-13-14(20)4-2-5-15(13)21/h2-10,24-25H,11H2,1H3
InChIKeyQWGYLASGMRNBKC-UHFFFAOYSA-N
MW407.87 g/mol
LogP5.75
Rot. Bonds7

About N-[2-[(2-chloro-6-fluorophenyl)methylamino]-3-fluorophenyl]sulfanyl-6-methoxypyridin-3-amine

N-[2-[(2-chloro-6-fluorophenyl)methylamino]-3-fluorophenyl]sulfanyl-6-methoxypyridin-3-amine (PubChem CID 129042404) has the molecular formula C19H16ClF2N3OS and a molecular weight of 407.87 g/mol. Its IUPAC name is N-[2-[(2-chloro-6-fluorophenyl)methylamino]-3-fluorophenyl]sulfanyl-6-methoxypyridin-3-amine.

Molecular Properties

Compound NameN-[2-[(2-chloro-6-fluorophenyl)methylamino]-3-fluorophenyl]sulfanyl-6-methoxypyridin-3-amine
PubChem CID129042404
Molecular FormulaC19H16ClF2N3OS
Molecular Weight407.87 g/mol
Exact Mass407.07
IUPAC NameN-[2-[(2-chloro-6-fluorophenyl)methylamino]-3-fluorophenyl]sulfanyl-6-methoxypyridin-3-amine
SMILESCOc1ccc(NSc2cccc(F)c2NCc2c(F)cccc2Cl)cn1
InChIInChI=1S/C19H16ClF2N3OS/c1-26-18-9-8-12(10-23-18)25-27-17-7-3-6-16(22)19(17)24-11-13-14(20)4-2-5-15(13)21/h2-10,24-25H,11H2,1H3
InChIKeyQWGYLASGMRNBKC-UHFFFAOYSA-N
XLogP5.75
TPSA46.18 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.87
LogP ≤ 55.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[2-[(2-chloro-6-fluorophenyl)methylamino]-3-fluorophenyl]sulfanyl-6-methoxypyridin-3-amine?
The IUPAC name of N-[2-[(2-chloro-6-fluorophenyl)methylamino]-3-fluorophenyl]sulfanyl-6-methoxypyridin-3-amine (CID 129042404) is N-[2-[(2-chloro-6-fluorophenyl)methylamino]-3-fluorophenyl]sulfanyl-6-methoxypyridin-3-amine.
What is the SMILES notation for N-[2-[(2-chloro-6-fluorophenyl)methylamino]-3-fluorophenyl]sulfanyl-6-methoxypyridin-3-amine?
The canonical SMILES for N-[2-[(2-chloro-6-fluorophenyl)methylamino]-3-fluorophenyl]sulfanyl-6-methoxypyridin-3-amine is COc1ccc(NSc2cccc(F)c2NCc2c(F)cccc2Cl)cn1.
What is the InChIKey of N-[2-[(2-chloro-6-fluorophenyl)methylamino]-3-fluorophenyl]sulfanyl-6-methoxypyridin-3-amine?
The InChIKey is QWGYLASGMRNBKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16ClF2N3OS/c1-26-18-9-8-12(10-23-18)25-27-17-7-3-6-16(22)19(17)24-11-13-14(20)4-2-5-15(13)21/h2-10,24-25H,11H2,1H3.
What are the key properties of N-[2-[(2-chloro-6-fluorophenyl)methylamino]-3-fluorophenyl]sulfanyl-6-methoxypyridin-3-amine?
N-[2-[(2-chloro-6-fluorophenyl)methylamino]-3-fluorophenyl]sulfanyl-6-methoxypyridin-3-amine has a molecular weight of 407.87 g/mol, XLogP of 5.75, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(2-chloro-6-fluorophenyl)methylamino]-3-fluorophenyl]sulfanyl-6-methoxypyridin-3-amine is sourced from PubChem (CID 129042404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).