N-[5-chloro-2-fluoro-4-[[6-(3-fluorophenyl)-4-(2-fluoro-4-pyridinyl)-1,2-dihydropyridin-3-yl]oxy]phenyl]sulfanyl-1,3-thiazol-4-amine

C25H16ClF3N4OS2 — CID 155085599

IUPACN-[5-chloro-2-fluoro-4-[[6-(3-fluorophenyl)-4-(2-fluoro-4-pyridinyl)-1,2-dihydropyridin-3-yl]oxy]phenyl]sulfanyl-1,3-thiazol-4-amine
SMILESFc1cccc(C2=CC(c3ccnc(F)c3)=C(Oc3cc(F)c(SNc4cscn4)cc3Cl)CN2)c1
InChIInChI=1S/C25H16ClF3N4OS2/c26-18-9-23(36-33-25-12-35-13-32-25)19(28)10-21(18)34-22-11-31-20(15-2-1-3-16(27)6-15)8-17(22)14-4-5-30-24(29)7-14/h1-10,12-13,31,33H,11H2
InChIKeyYDLXUFLYJACTQK-UHFFFAOYSA-N
MW545.01 g/mol
LogP7.16
Rot. Bonds7

About N-[5-chloro-2-fluoro-4-[[6-(3-fluorophenyl)-4-(2-fluoro-4-pyridinyl)-1,2-dihydropyridin-3-yl]oxy]phenyl]sulfanyl-1,3-thiazol-4-amine

N-[5-chloro-2-fluoro-4-[[6-(3-fluorophenyl)-4-(2-fluoro-4-pyridinyl)-1,2-dihydropyridin-3-yl]oxy]phenyl]sulfanyl-1,3-thiazol-4-amine (PubChem CID 155085599) has the molecular formula C25H16ClF3N4OS2 and a molecular weight of 545.01 g/mol. Its IUPAC name is N-[5-chloro-2-fluoro-4-[[6-(3-fluorophenyl)-4-(2-fluoro-4-pyridinyl)-1,2-dihydropyridin-3-yl]oxy]phenyl]sulfanyl-1,3-thiazol-4-amine.

Molecular Properties

Compound NameN-[5-chloro-2-fluoro-4-[[6-(3-fluorophenyl)-4-(2-fluoro-4-pyridinyl)-1,2-dihydropyridin-3-yl]oxy]phenyl]sulfanyl-1,3-thiazol-4-amine
PubChem CID155085599
Molecular FormulaC25H16ClF3N4OS2
Molecular Weight545.01 g/mol
Exact Mass544.04
IUPAC NameN-[5-chloro-2-fluoro-4-[[6-(3-fluorophenyl)-4-(2-fluoro-4-pyridinyl)-1,2-dihydropyridin-3-yl]oxy]phenyl]sulfanyl-1,3-thiazol-4-amine
SMILESFc1cccc(C2=CC(c3ccnc(F)c3)=C(Oc3cc(F)c(SNc4cscn4)cc3Cl)CN2)c1
InChIInChI=1S/C25H16ClF3N4OS2/c26-18-9-23(36-33-25-12-35-13-32-25)19(28)10-21(18)34-22-11-31-20(15-2-1-3-16(27)6-15)8-17(22)14-4-5-30-24(29)7-14/h1-10,12-13,31,33H,11H2
InChIKeyYDLXUFLYJACTQK-UHFFFAOYSA-N
XLogP7.16
TPSA59.07 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.01
LogP ≤ 57.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[5-chloro-2-fluoro-4-[[6-(3-fluorophenyl)-4-(2-fluoro-4-pyridinyl)-1,2-dihydropyridin-3-yl]oxy]phenyl]sulfanyl-1,3-thiazol-4-amine?
The IUPAC name of N-[5-chloro-2-fluoro-4-[[6-(3-fluorophenyl)-4-(2-fluoro-4-pyridinyl)-1,2-dihydropyridin-3-yl]oxy]phenyl]sulfanyl-1,3-thiazol-4-amine (CID 155085599) is N-[5-chloro-2-fluoro-4-[[6-(3-fluorophenyl)-4-(2-fluoro-4-pyridinyl)-1,2-dihydropyridin-3-yl]oxy]phenyl]sulfanyl-1,3-thiazol-4-amine.
What is the SMILES notation for N-[5-chloro-2-fluoro-4-[[6-(3-fluorophenyl)-4-(2-fluoro-4-pyridinyl)-1,2-dihydropyridin-3-yl]oxy]phenyl]sulfanyl-1,3-thiazol-4-amine?
The canonical SMILES for N-[5-chloro-2-fluoro-4-[[6-(3-fluorophenyl)-4-(2-fluoro-4-pyridinyl)-1,2-dihydropyridin-3-yl]oxy]phenyl]sulfanyl-1,3-thiazol-4-amine is Fc1cccc(C2=CC(c3ccnc(F)c3)=C(Oc3cc(F)c(SNc4cscn4)cc3Cl)CN2)c1.
What is the InChIKey of N-[5-chloro-2-fluoro-4-[[6-(3-fluorophenyl)-4-(2-fluoro-4-pyridinyl)-1,2-dihydropyridin-3-yl]oxy]phenyl]sulfanyl-1,3-thiazol-4-amine?
The InChIKey is YDLXUFLYJACTQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H16ClF3N4OS2/c26-18-9-23(36-33-25-12-35-13-32-25)19(28)10-21(18)34-22-11-31-20(15-2-1-3-16(27)6-15)8-17(22)14-4-5-30-24(29)7-14/h1-10,12-13,31,33H,11H2.
What are the key properties of N-[5-chloro-2-fluoro-4-[[6-(3-fluorophenyl)-4-(2-fluoro-4-pyridinyl)-1,2-dihydropyridin-3-yl]oxy]phenyl]sulfanyl-1,3-thiazol-4-amine?
N-[5-chloro-2-fluoro-4-[[6-(3-fluorophenyl)-4-(2-fluoro-4-pyridinyl)-1,2-dihydropyridin-3-yl]oxy]phenyl]sulfanyl-1,3-thiazol-4-amine has a molecular weight of 545.01 g/mol, XLogP of 7.16, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-chloro-2-fluoro-4-[[6-(3-fluorophenyl)-4-(2-fluoro-4-pyridinyl)-1,2-dihydropyridin-3-yl]oxy]phenyl]sulfanyl-1,3-thiazol-4-amine is sourced from PubChem (CID 155085599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).