N-[4-fluoro-5-[[(2R,4R)-2-methyl-4-[(6-methylpyrimidin-4-yl)methyl]pyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]acetamide

C17H22FN5OS — CID 159156417

IUPACN-[4-fluoro-5-[[(2R,4R)-2-methyl-4-[(6-methylpyrimidin-4-yl)methyl]pyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]acetamide
SMILESCC(=O)Nc1nc(F)c(CN2C[C@@H](Cc3cc(C)ncn3)C[C@H]2C)s1
InChIInChI=1S/C17H22FN5OS/c1-10-4-14(20-9-19-10)6-13-5-11(2)23(7-13)8-15-16(18)22-17(25-15)21-12(3)24/h4,9,11,13H,5-8H2,1-3H3,(H,21,22,24)/t11-,13-/m1/s1
InChIKeyKJYGOICWIFTWFK-DGCLKSJQSA-N
MW363.46 g/mol
LogP2.79
Rot. Bonds5

About N-[4-fluoro-5-[[(2R,4R)-2-methyl-4-[(6-methylpyrimidin-4-yl)methyl]pyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]acetamide

N-[4-fluoro-5-[[(2R,4R)-2-methyl-4-[(6-methylpyrimidin-4-yl)methyl]pyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]acetamide (PubChem CID 159156417) has the molecular formula C17H22FN5OS and a molecular weight of 363.46 g/mol. Its IUPAC name is N-[4-fluoro-5-[[(2R,4R)-2-methyl-4-[(6-methylpyrimidin-4-yl)methyl]pyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]acetamide.

Molecular Properties

Compound NameN-[4-fluoro-5-[[(2R,4R)-2-methyl-4-[(6-methylpyrimidin-4-yl)methyl]pyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]acetamide
PubChem CID159156417
Molecular FormulaC17H22FN5OS
Molecular Weight363.46 g/mol
Exact Mass363.15
IUPAC NameN-[4-fluoro-5-[[(2R,4R)-2-methyl-4-[(6-methylpyrimidin-4-yl)methyl]pyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]acetamide
SMILESCC(=O)Nc1nc(F)c(CN2C[C@@H](Cc3cc(C)ncn3)C[C@H]2C)s1
InChIInChI=1S/C17H22FN5OS/c1-10-4-14(20-9-19-10)6-13-5-11(2)23(7-13)8-15-16(18)22-17(25-15)21-12(3)24/h4,9,11,13H,5-8H2,1-3H3,(H,21,22,24)/t11-,13-/m1/s1
InChIKeyKJYGOICWIFTWFK-DGCLKSJQSA-N
XLogP2.79
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 ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[4-fluoro-5-[[(2S,4R)-2-methyl-4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]pyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]acetamide;N-[4-fluoro-5-[[(2S,4S)-2-methyl-4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]pyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]acetamide
CID 158309703
N-[4-fluoro-5-[[(2S,4R)-4-(6-methoxy(4,5,6-13C3)pyrimidin-4-yl)oxy-2-methylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]acetamide
CID 172747783
3-[3-[[(3S,5S)-1-[(2-acetamido-4-fluoro-1,3-thiazol-5-yl)methyl]-5-methylpyrrolidin-3-yl]methyl]-1,2,4-oxadiazol-5-yl]-N-[4-fluoro-5-[[(2S,4R)-2-methyl-4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]pyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]propanamide
CID 139500328
N-[4-fluoro-5-[[(2S,4R)-4-(5-fluoropyrimidin-2-yl)oxy-2-methylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]acetamide
CID 156777377
N-[5-[[(3S)-3-[(2,6-dimethyl-4-pyridinyl)methyl]pyrrolidin-1-yl]methyl]-4-fluoro-1,3-thiazol-2-yl]acetamide
CID 139500954
N-[5-[[3-[(5-chloro-2-methyl-4-pyridinyl)methyl]pyrrolidin-1-yl]methyl]-4-fluoro-1,3-thiazol-2-yl]acetamide
CID 155793631
N-[4-fluoro-5-[(4-furo[3,2-d]pyrimidin-4-yloxy-2-methylpyrrolidin-1-yl)methyl]-1,3-thiazol-2-yl]acetamide
CID 155055101
N-[4-fluoro-5-[(4-imidazo[1,2-a]pyrazin-8-yloxy-2-methylpyrrolidin-1-yl)methyl]-1,3-thiazol-2-yl]acetamide
CID 155055260
N-[4-fluoro-5-[(2-methyl-4-pyrazolo[1,5-a]pyrimidin-7-yloxypyrrolidin-1-yl)methyl]-1,3-thiazol-2-yl]acetamide
CID 155055333
N-[4-fluoro-5-[[(2S,4R)-2-methyl-4-(1,6-naphthyridin-2-yloxy)pyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]acetamide
CID 155055335
N-[4-fluoro-5-[[4-[(7-methoxy-1,8-naphthyridin-2-yl)oxy]-2-methylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]acetamide
CID 155055114
N-[4-fluoro-5-[[3-[(6-methoxypyrimidin-4-yl)methyl]piperidin-1-yl]methyl]-1,3-thiazol-2-yl]propanamide
CID 155793648

Frequently Asked Questions

What is the IUPAC name of N-[4-fluoro-5-[[(2R,4R)-2-methyl-4-[(6-methylpyrimidin-4-yl)methyl]pyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]acetamide?
The IUPAC name of N-[4-fluoro-5-[[(2R,4R)-2-methyl-4-[(6-methylpyrimidin-4-yl)methyl]pyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]acetamide (CID 159156417) is N-[4-fluoro-5-[[(2R,4R)-2-methyl-4-[(6-methylpyrimidin-4-yl)methyl]pyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]acetamide.
What is the SMILES notation for N-[4-fluoro-5-[[(2R,4R)-2-methyl-4-[(6-methylpyrimidin-4-yl)methyl]pyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]acetamide?
The canonical SMILES for N-[4-fluoro-5-[[(2R,4R)-2-methyl-4-[(6-methylpyrimidin-4-yl)methyl]pyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]acetamide is CC(=O)Nc1nc(F)c(CN2C[C@@H](Cc3cc(C)ncn3)C[C@H]2C)s1.
What is the InChIKey of N-[4-fluoro-5-[[(2R,4R)-2-methyl-4-[(6-methylpyrimidin-4-yl)methyl]pyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]acetamide?
The InChIKey is KJYGOICWIFTWFK-DGCLKSJQSA-N. The full InChI is InChI=1S/C17H22FN5OS/c1-10-4-14(20-9-19-10)6-13-5-11(2)23(7-13)8-15-16(18)22-17(25-15)21-12(3)24/h4,9,11,13H,5-8H2,1-3H3,(H,21,22,24)/t11-,13-/m1/s1.
What are the key properties of N-[4-fluoro-5-[[(2R,4R)-2-methyl-4-[(6-methylpyrimidin-4-yl)methyl]pyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]acetamide?
N-[4-fluoro-5-[[(2R,4R)-2-methyl-4-[(6-methylpyrimidin-4-yl)methyl]pyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]acetamide has a molecular weight of 363.46 g/mol, XLogP of 2.79, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-fluoro-5-[[(2R,4R)-2-methyl-4-[(6-methylpyrimidin-4-yl)methyl]pyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]acetamide is sourced from PubChem (CID 159156417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).