N-[1-(3,5-difluoro-4-pyridinyl)propa-1,2-dienyl]-2-[1-methyl-3-(1,3-thiazol-2-yl)pyrazol-5-yl]-1,3-thiazol-5-amine

C18H12F2N6S2 — CID 88581191

IUPACN-[1-(3,5-difluoro-4-pyridinyl)propa-1,2-dienyl]-2-[1-methyl-3-(1,3-thiazol-2-yl)pyrazol-5-yl]-1,3-thiazol-5-amine
SMILESC=C=C(Nc1cnc(-c2cc(-c3nccs3)nn2C)s1)c1c(F)cncc1F
InChIInChI=1S/C18H12F2N6S2/c1-3-12(16-10(19)7-21-8-11(16)20)24-15-9-23-18(28-15)14-6-13(25-26(14)2)17-22-4-5-27-17/h4-9,24H,1H2,2H3
InChIKeyJUSFBBVMNMUWNV-UHFFFAOYSA-N
MW414.47 g/mol
LogP4.58
Rot. Bonds5

About N-[1-(3,5-difluoro-4-pyridinyl)propa-1,2-dienyl]-2-[1-methyl-3-(1,3-thiazol-2-yl)pyrazol-5-yl]-1,3-thiazol-5-amine

N-[1-(3,5-difluoro-4-pyridinyl)propa-1,2-dienyl]-2-[1-methyl-3-(1,3-thiazol-2-yl)pyrazol-5-yl]-1,3-thiazol-5-amine (PubChem CID 88581191) has the molecular formula C18H12F2N6S2 and a molecular weight of 414.47 g/mol. Its IUPAC name is N-[1-(3,5-difluoro-4-pyridinyl)propa-1,2-dienyl]-2-[1-methyl-3-(1,3-thiazol-2-yl)pyrazol-5-yl]-1,3-thiazol-5-amine.

Molecular Properties

Compound NameN-[1-(3,5-difluoro-4-pyridinyl)propa-1,2-dienyl]-2-[1-methyl-3-(1,3-thiazol-2-yl)pyrazol-5-yl]-1,3-thiazol-5-amine
PubChem CID88581191
Molecular FormulaC18H12F2N6S2
Molecular Weight414.47 g/mol
Exact Mass414.05
IUPAC NameN-[1-(3,5-difluoro-4-pyridinyl)propa-1,2-dienyl]-2-[1-methyl-3-(1,3-thiazol-2-yl)pyrazol-5-yl]-1,3-thiazol-5-amine
SMILESC=C=C(Nc1cnc(-c2cc(-c3nccs3)nn2C)s1)c1c(F)cncc1F
InChIInChI=1S/C18H12F2N6S2/c1-3-12(16-10(19)7-21-8-11(16)20)24-15-9-23-18(28-15)14-6-13(25-26(14)2)17-22-4-5-27-17/h4-9,24H,1H2,2H3
InChIKeyJUSFBBVMNMUWNV-UHFFFAOYSA-N
XLogP4.58
TPSA68.52 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.47
LogP ≤ 54.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze N-[1-(3,5-difluoro-4-pyridinyl)propa-1,2-dienyl]-2-[1-methyl-3-(1,3-thiazol-2-yl)pyrazol-5-yl]-1,3-thiazol-5-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[1-(3,5-difluoro-4-pyridinyl)propa-1,2-dienyl]-2-[1-methyl-3-(1,3-thiazol-2-yl)pyrazol-5-yl]-1,3-thiazol-5-amine?
The IUPAC name of N-[1-(3,5-difluoro-4-pyridinyl)propa-1,2-dienyl]-2-[1-methyl-3-(1,3-thiazol-2-yl)pyrazol-5-yl]-1,3-thiazol-5-amine (CID 88581191) is N-[1-(3,5-difluoro-4-pyridinyl)propa-1,2-dienyl]-2-[1-methyl-3-(1,3-thiazol-2-yl)pyrazol-5-yl]-1,3-thiazol-5-amine.
What is the SMILES notation for N-[1-(3,5-difluoro-4-pyridinyl)propa-1,2-dienyl]-2-[1-methyl-3-(1,3-thiazol-2-yl)pyrazol-5-yl]-1,3-thiazol-5-amine?
The canonical SMILES for N-[1-(3,5-difluoro-4-pyridinyl)propa-1,2-dienyl]-2-[1-methyl-3-(1,3-thiazol-2-yl)pyrazol-5-yl]-1,3-thiazol-5-amine is C=C=C(Nc1cnc(-c2cc(-c3nccs3)nn2C)s1)c1c(F)cncc1F.
What is the InChIKey of N-[1-(3,5-difluoro-4-pyridinyl)propa-1,2-dienyl]-2-[1-methyl-3-(1,3-thiazol-2-yl)pyrazol-5-yl]-1,3-thiazol-5-amine?
The InChIKey is JUSFBBVMNMUWNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12F2N6S2/c1-3-12(16-10(19)7-21-8-11(16)20)24-15-9-23-18(28-15)14-6-13(25-26(14)2)17-22-4-5-27-17/h4-9,24H,1H2,2H3.
What are the key properties of N-[1-(3,5-difluoro-4-pyridinyl)propa-1,2-dienyl]-2-[1-methyl-3-(1,3-thiazol-2-yl)pyrazol-5-yl]-1,3-thiazol-5-amine?
N-[1-(3,5-difluoro-4-pyridinyl)propa-1,2-dienyl]-2-[1-methyl-3-(1,3-thiazol-2-yl)pyrazol-5-yl]-1,3-thiazol-5-amine has a molecular weight of 414.47 g/mol, XLogP of 4.58, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(3,5-difluoro-4-pyridinyl)propa-1,2-dienyl]-2-[1-methyl-3-(1,3-thiazol-2-yl)pyrazol-5-yl]-1,3-thiazol-5-amine is sourced from PubChem (CID 88581191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).