N-[6-[(3S,4S)-3-fluoro-1-propylpiperidin-4-yl]oxy-1,2-dihydropyridin-3-yl]-3-methyl-5-[[5-(trifluoromethyl)pyrazin-2-yl]amino]-1,2-thiazole-4-carboxamide

C23H27F4N7O2S — CID 118698930

IUPACN-[6-[(3S,4S)-3-fluoro-1-propylpiperidin-4-yl]oxy-1,2-dihydropyridin-3-yl]-3-methyl-5-[[5-(trifluoromethyl)pyrazin-2-yl]amino]-1,2-thiazole-4-carboxamide
SMILESCCCN1CC[C@H](OC2=CC=C(NC(=O)c3c(C)nsc3Nc3cnc(C(F)(F)F)cn3)CN2)[C@@H](F)C1
InChIInChI=1S/C23H27F4N7O2S/c1-3-7-34-8-6-16(15(24)12-34)36-19-5-4-14(9-30-19)31-21(35)20-13(2)33-37-22(20)32-18-11-28-17(10-29-18)23(25,26)27/h4-5,10-11,15-16,30H,3,6-9,12H2,1-2H3,(H,29,32)(H,31,35)/t15-,16-/m0/s1
InChIKeyUXGMMKLNXVKZLY-HOTGVXAUSA-N
MW541.58 g/mol
LogP3.90
Rot. Bonds8

About N-[6-[(3S,4S)-3-fluoro-1-propylpiperidin-4-yl]oxy-1,2-dihydropyridin-3-yl]-3-methyl-5-[[5-(trifluoromethyl)pyrazin-2-yl]amino]-1,2-thiazole-4-carboxamide

N-[6-[(3S,4S)-3-fluoro-1-propylpiperidin-4-yl]oxy-1,2-dihydropyridin-3-yl]-3-methyl-5-[[5-(trifluoromethyl)pyrazin-2-yl]amino]-1,2-thiazole-4-carboxamide (PubChem CID 118698930) has the molecular formula C23H27F4N7O2S and a molecular weight of 541.58 g/mol. Its IUPAC name is N-[6-[(3S,4S)-3-fluoro-1-propylpiperidin-4-yl]oxy-1,2-dihydropyridin-3-yl]-3-methyl-5-[[5-(trifluoromethyl)pyrazin-2-yl]amino]-1,2-thiazole-4-carboxamide.

Molecular Properties

Compound NameN-[6-[(3S,4S)-3-fluoro-1-propylpiperidin-4-yl]oxy-1,2-dihydropyridin-3-yl]-3-methyl-5-[[5-(trifluoromethyl)pyrazin-2-yl]amino]-1,2-thiazole-4-carboxamide
PubChem CID118698930
Molecular FormulaC23H27F4N7O2S
Molecular Weight541.58 g/mol
Exact Mass541.19
IUPAC NameN-[6-[(3S,4S)-3-fluoro-1-propylpiperidin-4-yl]oxy-1,2-dihydropyridin-3-yl]-3-methyl-5-[[5-(trifluoromethyl)pyrazin-2-yl]amino]-1,2-thiazole-4-carboxamide
SMILESCCCN1CC[C@H](OC2=CC=C(NC(=O)c3c(C)nsc3Nc3cnc(C(F)(F)F)cn3)CN2)[C@@H](F)C1
InChIInChI=1S/C23H27F4N7O2S/c1-3-7-34-8-6-16(15(24)12-34)36-19-5-4-14(9-30-19)31-21(35)20-13(2)33-37-22(20)32-18-11-28-17(10-29-18)23(25,26)27/h4-5,10-11,15-16,30H,3,6-9,12H2,1-2H3,(H,29,32)(H,31,35)/t15-,16-/m0/s1
InChIKeyUXGMMKLNXVKZLY-HOTGVXAUSA-N
XLogP3.90
TPSA104.30 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500541.58
LogP ≤ 53.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N-[6-[(3S,4S)-3-fluoro-1-propylpiperidin-4-yl]oxy-1,2-dihydropyridin-3-yl]-3-methyl-5-[[5-(trifluoromethyl)pyrazin-2-yl]amino]-1,2-thiazole-4-carboxamide?
The IUPAC name of N-[6-[(3S,4S)-3-fluoro-1-propylpiperidin-4-yl]oxy-1,2-dihydropyridin-3-yl]-3-methyl-5-[[5-(trifluoromethyl)pyrazin-2-yl]amino]-1,2-thiazole-4-carboxamide (CID 118698930) is N-[6-[(3S,4S)-3-fluoro-1-propylpiperidin-4-yl]oxy-1,2-dihydropyridin-3-yl]-3-methyl-5-[[5-(trifluoromethyl)pyrazin-2-yl]amino]-1,2-thiazole-4-carboxamide.
What is the SMILES notation for N-[6-[(3S,4S)-3-fluoro-1-propylpiperidin-4-yl]oxy-1,2-dihydropyridin-3-yl]-3-methyl-5-[[5-(trifluoromethyl)pyrazin-2-yl]amino]-1,2-thiazole-4-carboxamide?
The canonical SMILES for N-[6-[(3S,4S)-3-fluoro-1-propylpiperidin-4-yl]oxy-1,2-dihydropyridin-3-yl]-3-methyl-5-[[5-(trifluoromethyl)pyrazin-2-yl]amino]-1,2-thiazole-4-carboxamide is CCCN1CC[C@H](OC2=CC=C(NC(=O)c3c(C)nsc3Nc3cnc(C(F)(F)F)cn3)CN2)[C@@H](F)C1.
What is the InChIKey of N-[6-[(3S,4S)-3-fluoro-1-propylpiperidin-4-yl]oxy-1,2-dihydropyridin-3-yl]-3-methyl-5-[[5-(trifluoromethyl)pyrazin-2-yl]amino]-1,2-thiazole-4-carboxamide?
The InChIKey is UXGMMKLNXVKZLY-HOTGVXAUSA-N. The full InChI is InChI=1S/C23H27F4N7O2S/c1-3-7-34-8-6-16(15(24)12-34)36-19-5-4-14(9-30-19)31-21(35)20-13(2)33-37-22(20)32-18-11-28-17(10-29-18)23(25,26)27/h4-5,10-11,15-16,30H,3,6-9,12H2,1-2H3,(H,29,32)(H,31,35)/t15-,16-/m0/s1.
What are the key properties of N-[6-[(3S,4S)-3-fluoro-1-propylpiperidin-4-yl]oxy-1,2-dihydropyridin-3-yl]-3-methyl-5-[[5-(trifluoromethyl)pyrazin-2-yl]amino]-1,2-thiazole-4-carboxamide?
N-[6-[(3S,4S)-3-fluoro-1-propylpiperidin-4-yl]oxy-1,2-dihydropyridin-3-yl]-3-methyl-5-[[5-(trifluoromethyl)pyrazin-2-yl]amino]-1,2-thiazole-4-carboxamide has a molecular weight of 541.58 g/mol, XLogP of 3.90, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-[(3S,4S)-3-fluoro-1-propylpiperidin-4-yl]oxy-1,2-dihydropyridin-3-yl]-3-methyl-5-[[5-(trifluoromethyl)pyrazin-2-yl]amino]-1,2-thiazole-4-carboxamide is sourced from PubChem (CID 118698930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).