N-[[(2S,4S)-4-fluoro-1-[(2-methyl-1,3-thiazol-4-yl)methyl]pyrrolidin-2-yl]methyl]-2,6-dimethylpyrimidine-4-carboxamide

C17H22FN5OS — CID 128972905

IUPACN-[[(2S,4S)-4-fluoro-1-[(2-methyl-1,3-thiazol-4-yl)methyl]pyrrolidin-2-yl]methyl]-2,6-dimethylpyrimidine-4-carboxamide
SMILESCc1cc(C(=O)NC[C@@H]2C[C@H](F)CN2Cc2csc(C)n2)nc(C)n1
InChIInChI=1S/C17H22FN5OS/c1-10-4-16(21-11(2)20-10)17(24)19-6-15-5-13(18)7-23(15)8-14-9-25-12(3)22-14/h4,9,13,15H,5-8H2,1-3H3,(H,19,24)/t13-,15-/m0/s1
InChIKeyLYIXHHXWILMORY-ZFWWWQNUSA-N
MW363.46 g/mol
LogP2.20
Rot. Bonds5

About N-[[(2S,4S)-4-fluoro-1-[(2-methyl-1,3-thiazol-4-yl)methyl]pyrrolidin-2-yl]methyl]-2,6-dimethylpyrimidine-4-carboxamide

N-[[(2S,4S)-4-fluoro-1-[(2-methyl-1,3-thiazol-4-yl)methyl]pyrrolidin-2-yl]methyl]-2,6-dimethylpyrimidine-4-carboxamide (PubChem CID 128972905) has the molecular formula C17H22FN5OS and a molecular weight of 363.46 g/mol. Its IUPAC name is N-[[(2S,4S)-4-fluoro-1-[(2-methyl-1,3-thiazol-4-yl)methyl]pyrrolidin-2-yl]methyl]-2,6-dimethylpyrimidine-4-carboxamide.

Molecular Properties

Compound NameN-[[(2S,4S)-4-fluoro-1-[(2-methyl-1,3-thiazol-4-yl)methyl]pyrrolidin-2-yl]methyl]-2,6-dimethylpyrimidine-4-carboxamide
PubChem CID128972905
Molecular FormulaC17H22FN5OS
Molecular Weight363.46 g/mol
Exact Mass363.15
IUPAC NameN-[[(2S,4S)-4-fluoro-1-[(2-methyl-1,3-thiazol-4-yl)methyl]pyrrolidin-2-yl]methyl]-2,6-dimethylpyrimidine-4-carboxamide
SMILESCc1cc(C(=O)NC[C@@H]2C[C@H](F)CN2Cc2csc(C)n2)nc(C)n1
InChIInChI=1S/C17H22FN5OS/c1-10-4-16(21-11(2)20-10)17(24)19-6-15-5-13(18)7-23(15)8-14-9-25-12(3)22-14/h4,9,13,15H,5-8H2,1-3H3,(H,19,24)/t13-,15-/m0/s1
InChIKeyLYIXHHXWILMORY-ZFWWWQNUSA-N
XLogP2.20
TPSA71.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.46
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[[(2S,4S)-4-fluoro-1-[(2-methyl-1,3-thiazol-4-yl)methyl]pyrrolidin-2-yl]methyl]-2,6-dimethylpyrimidine-4-carboxamide?
The IUPAC name of N-[[(2S,4S)-4-fluoro-1-[(2-methyl-1,3-thiazol-4-yl)methyl]pyrrolidin-2-yl]methyl]-2,6-dimethylpyrimidine-4-carboxamide (CID 128972905) is N-[[(2S,4S)-4-fluoro-1-[(2-methyl-1,3-thiazol-4-yl)methyl]pyrrolidin-2-yl]methyl]-2,6-dimethylpyrimidine-4-carboxamide.
What is the SMILES notation for N-[[(2S,4S)-4-fluoro-1-[(2-methyl-1,3-thiazol-4-yl)methyl]pyrrolidin-2-yl]methyl]-2,6-dimethylpyrimidine-4-carboxamide?
The canonical SMILES for N-[[(2S,4S)-4-fluoro-1-[(2-methyl-1,3-thiazol-4-yl)methyl]pyrrolidin-2-yl]methyl]-2,6-dimethylpyrimidine-4-carboxamide is Cc1cc(C(=O)NC[C@@H]2C[C@H](F)CN2Cc2csc(C)n2)nc(C)n1.
What is the InChIKey of N-[[(2S,4S)-4-fluoro-1-[(2-methyl-1,3-thiazol-4-yl)methyl]pyrrolidin-2-yl]methyl]-2,6-dimethylpyrimidine-4-carboxamide?
The InChIKey is LYIXHHXWILMORY-ZFWWWQNUSA-N. The full InChI is InChI=1S/C17H22FN5OS/c1-10-4-16(21-11(2)20-10)17(24)19-6-15-5-13(18)7-23(15)8-14-9-25-12(3)22-14/h4,9,13,15H,5-8H2,1-3H3,(H,19,24)/t13-,15-/m0/s1.
What are the key properties of N-[[(2S,4S)-4-fluoro-1-[(2-methyl-1,3-thiazol-4-yl)methyl]pyrrolidin-2-yl]methyl]-2,6-dimethylpyrimidine-4-carboxamide?
N-[[(2S,4S)-4-fluoro-1-[(2-methyl-1,3-thiazol-4-yl)methyl]pyrrolidin-2-yl]methyl]-2,6-dimethylpyrimidine-4-carboxamide has a molecular weight of 363.46 g/mol, XLogP of 2.20, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(2S,4S)-4-fluoro-1-[(2-methyl-1,3-thiazol-4-yl)methyl]pyrrolidin-2-yl]methyl]-2,6-dimethylpyrimidine-4-carboxamide is sourced from PubChem (CID 128972905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).