N-[4-fluoro-5-[[(2S,4R)-4-[(5-methoxy-2-pyridinyl)oxy]-2-methylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]acetamide

C17H21FN4O3S — CID 149310539

IUPACN-[4-fluoro-5-[[(2S,4R)-4-[(5-methoxy-2-pyridinyl)oxy]-2-methylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]acetamide
SMILESCOc1ccc(O[C@@H]2C[C@H](C)N(Cc3sc(NC(C)=O)nc3F)C2)nc1
InChIInChI=1S/C17H21FN4O3S/c1-10-6-13(25-15-5-4-12(24-3)7-19-15)8-22(10)9-14-16(18)21-17(26-14)20-11(2)23/h4-5,7,10,13H,6,8-9H2,1-3H3,(H,20,21,23)/t10-,13+/m0/s1
InChIKeyXYNIFKOBDUYFSO-GXFFZTMASA-N
MW380.45 g/mol
LogP2.69
Rot. Bonds6

About N-[4-fluoro-5-[[(2S,4R)-4-[(5-methoxy-2-pyridinyl)oxy]-2-methylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]acetamide

N-[4-fluoro-5-[[(2S,4R)-4-[(5-methoxy-2-pyridinyl)oxy]-2-methylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]acetamide (PubChem CID 149310539) has the molecular formula C17H21FN4O3S and a molecular weight of 380.45 g/mol. Its IUPAC name is N-[4-fluoro-5-[[(2S,4R)-4-[(5-methoxy-2-pyridinyl)oxy]-2-methylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]acetamide.

Molecular Properties

Compound NameN-[4-fluoro-5-[[(2S,4R)-4-[(5-methoxy-2-pyridinyl)oxy]-2-methylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]acetamide
PubChem CID149310539
Molecular FormulaC17H21FN4O3S
Molecular Weight380.45 g/mol
Exact Mass380.13
IUPAC NameN-[4-fluoro-5-[[(2S,4R)-4-[(5-methoxy-2-pyridinyl)oxy]-2-methylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]acetamide
SMILESCOc1ccc(O[C@@H]2C[C@H](C)N(Cc3sc(NC(C)=O)nc3F)C2)nc1
InChIInChI=1S/C17H21FN4O3S/c1-10-6-13(25-15-5-4-12(24-3)7-19-15)8-22(10)9-14-16(18)21-17(26-14)20-11(2)23/h4-5,7,10,13H,6,8-9H2,1-3H3,(H,20,21,23)/t10-,13+/m0/s1
InChIKeyXYNIFKOBDUYFSO-GXFFZTMASA-N
XLogP2.69
TPSA76.58 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.45
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze N-[4-fluoro-5-[[(2S,4R)-4-[(5-methoxy-2-pyridinyl)oxy]-2-methylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]acetamide with MolForge

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Related Compounds

US20240308995, Example 1-52
CID 146448588
US20240308995, Example 1-5
CID 146448589
US20240308995, Example 1-56
CID 146448590
US20240308995, Example 1-48
CID 146448601
US20240308995, Example 1-2
CID 146448604
US20240308995, Example 1-6
CID 147474976
US20240308995, Example 1-99
CID 148256762
US20240308995, Example 1-114
CID 148441798
US20240308995, Example 1-101
CID 148779699
US20240308995, Example 1-51
CID 149090854
US20240308995, Example 1-11
CID 152930826
US20240308995, Example 1-3
CID 153027227

Frequently Asked Questions

What is the IUPAC name of N-[4-fluoro-5-[[(2S,4R)-4-[(5-methoxy-2-pyridinyl)oxy]-2-methylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]acetamide?
The IUPAC name of N-[4-fluoro-5-[[(2S,4R)-4-[(5-methoxy-2-pyridinyl)oxy]-2-methylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]acetamide (CID 149310539) is N-[4-fluoro-5-[[(2S,4R)-4-[(5-methoxy-2-pyridinyl)oxy]-2-methylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]acetamide.
What is the SMILES notation for N-[4-fluoro-5-[[(2S,4R)-4-[(5-methoxy-2-pyridinyl)oxy]-2-methylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]acetamide?
The canonical SMILES for N-[4-fluoro-5-[[(2S,4R)-4-[(5-methoxy-2-pyridinyl)oxy]-2-methylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]acetamide is COc1ccc(O[C@@H]2C[C@H](C)N(Cc3sc(NC(C)=O)nc3F)C2)nc1.
What is the InChIKey of N-[4-fluoro-5-[[(2S,4R)-4-[(5-methoxy-2-pyridinyl)oxy]-2-methylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]acetamide?
The InChIKey is XYNIFKOBDUYFSO-GXFFZTMASA-N. The full InChI is InChI=1S/C17H21FN4O3S/c1-10-6-13(25-15-5-4-12(24-3)7-19-15)8-22(10)9-14-16(18)21-17(26-14)20-11(2)23/h4-5,7,10,13H,6,8-9H2,1-3H3,(H,20,21,23)/t10-,13+/m0/s1.
What are the key properties of N-[4-fluoro-5-[[(2S,4R)-4-[(5-methoxy-2-pyridinyl)oxy]-2-methylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]acetamide?
N-[4-fluoro-5-[[(2S,4R)-4-[(5-methoxy-2-pyridinyl)oxy]-2-methylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]acetamide has a molecular weight of 380.45 g/mol, XLogP of 2.69, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-fluoro-5-[[(2S,4R)-4-[(5-methoxy-2-pyridinyl)oxy]-2-methylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]acetamide is sourced from PubChem (CID 149310539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).