N-[(2R)-2-[3-(4-cyano-3,5-difluorophenyl)pyrazol-1-yl]propyl]-2-(cyanomethyl)-1,3-thiazole-4-carboxamide

C19H14F2N6OS — CID 67171219

IUPACN-[(2R)-2-[3-(4-cyano-3,5-difluorophenyl)pyrazol-1-yl]propyl]-2-(cyanomethyl)-1,3-thiazole-4-carboxamide
SMILESC[C@H](CNC(=O)c1csc(CC#N)n1)n1ccc(-c2cc(F)c(C#N)c(F)c2)n1
InChIInChI=1S/C19H14F2N6OS/c1-11(9-24-19(28)17-10-29-18(25-17)2-4-22)27-5-3-16(26-27)12-6-14(20)13(8-23)15(21)7-12/h3,5-7,10-11H,2,9H2,1H3,(H,24,28)/t11-/m1/s1
InChIKeyNKDNPQJJLXRCBH-LLVKDONJSA-N
MW412.43 g/mol
LogP3.21
Rot. Bonds6

About N-[(2R)-2-[3-(4-cyano-3,5-difluorophenyl)pyrazol-1-yl]propyl]-2-(cyanomethyl)-1,3-thiazole-4-carboxamide

N-[(2R)-2-[3-(4-cyano-3,5-difluorophenyl)pyrazol-1-yl]propyl]-2-(cyanomethyl)-1,3-thiazole-4-carboxamide (PubChem CID 67171219) has the molecular formula C19H14F2N6OS and a molecular weight of 412.43 g/mol. Its IUPAC name is N-[(2R)-2-[3-(4-cyano-3,5-difluorophenyl)pyrazol-1-yl]propyl]-2-(cyanomethyl)-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound NameN-[(2R)-2-[3-(4-cyano-3,5-difluorophenyl)pyrazol-1-yl]propyl]-2-(cyanomethyl)-1,3-thiazole-4-carboxamide
PubChem CID67171219
Molecular FormulaC19H14F2N6OS
Molecular Weight412.43 g/mol
Exact Mass412.09
IUPAC NameN-[(2R)-2-[3-(4-cyano-3,5-difluorophenyl)pyrazol-1-yl]propyl]-2-(cyanomethyl)-1,3-thiazole-4-carboxamide
SMILESC[C@H](CNC(=O)c1csc(CC#N)n1)n1ccc(-c2cc(F)c(C#N)c(F)c2)n1
InChIInChI=1S/C19H14F2N6OS/c1-11(9-24-19(28)17-10-29-18(25-17)2-4-22)27-5-3-16(26-27)12-6-14(20)13(8-23)15(21)7-12/h3,5-7,10-11H,2,9H2,1H3,(H,24,28)/t11-/m1/s1
InChIKeyNKDNPQJJLXRCBH-LLVKDONJSA-N
XLogP3.21
TPSA107.39 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.43
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[(2R)-2-[3-(4-cyano-3,5-difluorophenyl)pyrazol-1-yl]propyl]-2-(cyanomethyl)-1,3-thiazole-4-carboxamide?
The IUPAC name of N-[(2R)-2-[3-(4-cyano-3,5-difluorophenyl)pyrazol-1-yl]propyl]-2-(cyanomethyl)-1,3-thiazole-4-carboxamide (CID 67171219) is N-[(2R)-2-[3-(4-cyano-3,5-difluorophenyl)pyrazol-1-yl]propyl]-2-(cyanomethyl)-1,3-thiazole-4-carboxamide.
What is the SMILES notation for N-[(2R)-2-[3-(4-cyano-3,5-difluorophenyl)pyrazol-1-yl]propyl]-2-(cyanomethyl)-1,3-thiazole-4-carboxamide?
The canonical SMILES for N-[(2R)-2-[3-(4-cyano-3,5-difluorophenyl)pyrazol-1-yl]propyl]-2-(cyanomethyl)-1,3-thiazole-4-carboxamide is C[C@H](CNC(=O)c1csc(CC#N)n1)n1ccc(-c2cc(F)c(C#N)c(F)c2)n1.
What is the InChIKey of N-[(2R)-2-[3-(4-cyano-3,5-difluorophenyl)pyrazol-1-yl]propyl]-2-(cyanomethyl)-1,3-thiazole-4-carboxamide?
The InChIKey is NKDNPQJJLXRCBH-LLVKDONJSA-N. The full InChI is InChI=1S/C19H14F2N6OS/c1-11(9-24-19(28)17-10-29-18(25-17)2-4-22)27-5-3-16(26-27)12-6-14(20)13(8-23)15(21)7-12/h3,5-7,10-11H,2,9H2,1H3,(H,24,28)/t11-/m1/s1.
What are the key properties of N-[(2R)-2-[3-(4-cyano-3,5-difluorophenyl)pyrazol-1-yl]propyl]-2-(cyanomethyl)-1,3-thiazole-4-carboxamide?
N-[(2R)-2-[3-(4-cyano-3,5-difluorophenyl)pyrazol-1-yl]propyl]-2-(cyanomethyl)-1,3-thiazole-4-carboxamide has a molecular weight of 412.43 g/mol, XLogP of 3.21, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-2-[3-(4-cyano-3,5-difluorophenyl)pyrazol-1-yl]propyl]-2-(cyanomethyl)-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 67171219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).