4-[2-amino-5-(1-methylpyrazol-4-yl)-3-pyridinyl]-2-fluoro-N-(1,3-thiazol-2-ylmethyl)benzamide

C20H17FN6OS — CID 118045854

IUPAC4-[2-amino-5-(1-methylpyrazol-4-yl)-3-pyridinyl]-2-fluoro-N-(1,3-thiazol-2-ylmethyl)benzamide
SMILESCn1cc(-c2cnc(N)c(-c3ccc(C(=O)NCc4nccs4)c(F)c3)c2)cn1
InChIInChI=1S/C20H17FN6OS/c1-27-11-14(9-26-27)13-6-16(19(22)24-8-13)12-2-3-15(17(21)7-12)20(28)25-10-18-23-4-5-29-18/h2-9,11H,10H2,1H3,(H2,22,24)(H,25,28)
InChIKeyQVHBTNANTJRMRE-UHFFFAOYSA-N
MW408.46 g/mol
LogP3.26
Rot. Bonds5

About 4-[2-amino-5-(1-methylpyrazol-4-yl)-3-pyridinyl]-2-fluoro-N-(1,3-thiazol-2-ylmethyl)benzamide

4-[2-amino-5-(1-methylpyrazol-4-yl)-3-pyridinyl]-2-fluoro-N-(1,3-thiazol-2-ylmethyl)benzamide (PubChem CID 118045854) has the molecular formula C20H17FN6OS and a molecular weight of 408.46 g/mol. Its IUPAC name is 4-[2-amino-5-(1-methylpyrazol-4-yl)-3-pyridinyl]-2-fluoro-N-(1,3-thiazol-2-ylmethyl)benzamide.

Molecular Properties

Compound Name4-[2-amino-5-(1-methylpyrazol-4-yl)-3-pyridinyl]-2-fluoro-N-(1,3-thiazol-2-ylmethyl)benzamide
PubChem CID118045854
Molecular FormulaC20H17FN6OS
Molecular Weight408.46 g/mol
Exact Mass408.12
IUPAC Name4-[2-amino-5-(1-methylpyrazol-4-yl)-3-pyridinyl]-2-fluoro-N-(1,3-thiazol-2-ylmethyl)benzamide
SMILESCn1cc(-c2cnc(N)c(-c3ccc(C(=O)NCc4nccs4)c(F)c3)c2)cn1
InChIInChI=1S/C20H17FN6OS/c1-27-11-14(9-26-27)13-6-16(19(22)24-8-13)12-2-3-15(17(21)7-12)20(28)25-10-18-23-4-5-29-18/h2-9,11H,10H2,1H3,(H2,22,24)(H,25,28)
InChIKeyQVHBTNANTJRMRE-UHFFFAOYSA-N
XLogP3.26
TPSA98.72 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.46
LogP ≤ 53.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[2-amino-5-(1-methylpyrazol-4-yl)-3-pyridinyl]-2-fluoro-N-(1,3-thiazol-2-ylmethyl)benzamide?
The IUPAC name of 4-[2-amino-5-(1-methylpyrazol-4-yl)-3-pyridinyl]-2-fluoro-N-(1,3-thiazol-2-ylmethyl)benzamide (CID 118045854) is 4-[2-amino-5-(1-methylpyrazol-4-yl)-3-pyridinyl]-2-fluoro-N-(1,3-thiazol-2-ylmethyl)benzamide.
What is the SMILES notation for 4-[2-amino-5-(1-methylpyrazol-4-yl)-3-pyridinyl]-2-fluoro-N-(1,3-thiazol-2-ylmethyl)benzamide?
The canonical SMILES for 4-[2-amino-5-(1-methylpyrazol-4-yl)-3-pyridinyl]-2-fluoro-N-(1,3-thiazol-2-ylmethyl)benzamide is Cn1cc(-c2cnc(N)c(-c3ccc(C(=O)NCc4nccs4)c(F)c3)c2)cn1.
What is the InChIKey of 4-[2-amino-5-(1-methylpyrazol-4-yl)-3-pyridinyl]-2-fluoro-N-(1,3-thiazol-2-ylmethyl)benzamide?
The InChIKey is QVHBTNANTJRMRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17FN6OS/c1-27-11-14(9-26-27)13-6-16(19(22)24-8-13)12-2-3-15(17(21)7-12)20(28)25-10-18-23-4-5-29-18/h2-9,11H,10H2,1H3,(H2,22,24)(H,25,28).
What are the key properties of 4-[2-amino-5-(1-methylpyrazol-4-yl)-3-pyridinyl]-2-fluoro-N-(1,3-thiazol-2-ylmethyl)benzamide?
4-[2-amino-5-(1-methylpyrazol-4-yl)-3-pyridinyl]-2-fluoro-N-(1,3-thiazol-2-ylmethyl)benzamide has a molecular weight of 408.46 g/mol, XLogP of 3.26, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-amino-5-(1-methylpyrazol-4-yl)-3-pyridinyl]-2-fluoro-N-(1,3-thiazol-2-ylmethyl)benzamide is sourced from PubChem (CID 118045854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).