2-[4-cyano-2-fluoro-5-[(3-methyl-1,2-thiazol-5-yl)amino]anilino]-3-cyclopropylpropanamide

C17H18FN5OS — CID 67508417

IUPAC2-[4-cyano-2-fluoro-5-[(3-methyl-1,2-thiazol-5-yl)amino]anilino]-3-cyclopropylpropanamide
SMILESCc1cc(Nc2cc(NC(CC3CC3)C(N)=O)c(F)cc2C#N)sn1
InChIInChI=1S/C17H18FN5OS/c1-9-4-16(25-23-9)22-13-7-14(12(18)6-11(13)8-19)21-15(17(20)24)5-10-2-3-10/h4,6-7,10,15,21-22H,2-3,5H2,1H3,(H2,20,24)
InChIKeyPGRHETZBIWBKDM-UHFFFAOYSA-N
MW359.43 g/mol
LogP3.27
Rot. Bonds7

About 2-[4-cyano-2-fluoro-5-[(3-methyl-1,2-thiazol-5-yl)amino]anilino]-3-cyclopropylpropanamide

2-[4-cyano-2-fluoro-5-[(3-methyl-1,2-thiazol-5-yl)amino]anilino]-3-cyclopropylpropanamide (PubChem CID 67508417) has the molecular formula C17H18FN5OS and a molecular weight of 359.43 g/mol. Its IUPAC name is 2-[4-cyano-2-fluoro-5-[(3-methyl-1,2-thiazol-5-yl)amino]anilino]-3-cyclopropylpropanamide.

Molecular Properties

Compound Name2-[4-cyano-2-fluoro-5-[(3-methyl-1,2-thiazol-5-yl)amino]anilino]-3-cyclopropylpropanamide
PubChem CID67508417
Molecular FormulaC17H18FN5OS
Molecular Weight359.43 g/mol
Exact Mass359.12
IUPAC Name2-[4-cyano-2-fluoro-5-[(3-methyl-1,2-thiazol-5-yl)amino]anilino]-3-cyclopropylpropanamide
SMILESCc1cc(Nc2cc(NC(CC3CC3)C(N)=O)c(F)cc2C#N)sn1
InChIInChI=1S/C17H18FN5OS/c1-9-4-16(25-23-9)22-13-7-14(12(18)6-11(13)8-19)21-15(17(20)24)5-10-2-3-10/h4,6-7,10,15,21-22H,2-3,5H2,1H3,(H2,20,24)
InChIKeyPGRHETZBIWBKDM-UHFFFAOYSA-N
XLogP3.27
TPSA103.83 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.43
LogP ≤ 53.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[4-cyano-2-fluoro-5-[(3-methyl-1,2-thiazol-5-yl)amino]anilino]-3-cyclopropylpropanamide?
The IUPAC name of 2-[4-cyano-2-fluoro-5-[(3-methyl-1,2-thiazol-5-yl)amino]anilino]-3-cyclopropylpropanamide (CID 67508417) is 2-[4-cyano-2-fluoro-5-[(3-methyl-1,2-thiazol-5-yl)amino]anilino]-3-cyclopropylpropanamide.
What is the SMILES notation for 2-[4-cyano-2-fluoro-5-[(3-methyl-1,2-thiazol-5-yl)amino]anilino]-3-cyclopropylpropanamide?
The canonical SMILES for 2-[4-cyano-2-fluoro-5-[(3-methyl-1,2-thiazol-5-yl)amino]anilino]-3-cyclopropylpropanamide is Cc1cc(Nc2cc(NC(CC3CC3)C(N)=O)c(F)cc2C#N)sn1.
What is the InChIKey of 2-[4-cyano-2-fluoro-5-[(3-methyl-1,2-thiazol-5-yl)amino]anilino]-3-cyclopropylpropanamide?
The InChIKey is PGRHETZBIWBKDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18FN5OS/c1-9-4-16(25-23-9)22-13-7-14(12(18)6-11(13)8-19)21-15(17(20)24)5-10-2-3-10/h4,6-7,10,15,21-22H,2-3,5H2,1H3,(H2,20,24).
What are the key properties of 2-[4-cyano-2-fluoro-5-[(3-methyl-1,2-thiazol-5-yl)amino]anilino]-3-cyclopropylpropanamide?
2-[4-cyano-2-fluoro-5-[(3-methyl-1,2-thiazol-5-yl)amino]anilino]-3-cyclopropylpropanamide has a molecular weight of 359.43 g/mol, XLogP of 3.27, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-cyano-2-fluoro-5-[(3-methyl-1,2-thiazol-5-yl)amino]anilino]-3-cyclopropylpropanamide is sourced from PubChem (CID 67508417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).