N-[6-[(3R,4S)-3-fluoropiperidin-4-yl]oxy-3-pyridinyl]-3-methyl-5-[[5-(trifluoromethyl)pyrazin-2-yl]methyl]-1,2-thiazole-4-carboxamide

C21H20F4N6O2S — CID 159471821

IUPACN-[6-[(3R,4S)-3-fluoropiperidin-4-yl]oxy-3-pyridinyl]-3-methyl-5-[[5-(trifluoromethyl)pyrazin-2-yl]methyl]-1,2-thiazole-4-carboxamide
SMILESCc1nsc(Cc2cnc(C(F)(F)F)cn2)c1C(=O)Nc1ccc(O[C@H]2CCNC[C@H]2F)nc1
InChIInChI=1S/C21H20F4N6O2S/c1-11-19(16(34-31-11)6-13-8-28-17(10-27-13)21(23,24)25)20(32)30-12-2-3-18(29-7-12)33-15-4-5-26-9-14(15)22/h2-3,7-8,10,14-15,26H,4-6,9H2,1H3,(H,30,32)/t14-,15+/m1/s1
InChIKeyLVXCVHBWUMNMLP-CABCVRRESA-N
MW496.49 g/mol
LogP3.58
Rot. Bonds6

About N-[6-[(3R,4S)-3-fluoropiperidin-4-yl]oxy-3-pyridinyl]-3-methyl-5-[[5-(trifluoromethyl)pyrazin-2-yl]methyl]-1,2-thiazole-4-carboxamide

N-[6-[(3R,4S)-3-fluoropiperidin-4-yl]oxy-3-pyridinyl]-3-methyl-5-[[5-(trifluoromethyl)pyrazin-2-yl]methyl]-1,2-thiazole-4-carboxamide (PubChem CID 159471821) has the molecular formula C21H20F4N6O2S and a molecular weight of 496.49 g/mol. Its IUPAC name is N-[6-[(3R,4S)-3-fluoropiperidin-4-yl]oxy-3-pyridinyl]-3-methyl-5-[[5-(trifluoromethyl)pyrazin-2-yl]methyl]-1,2-thiazole-4-carboxamide.

Molecular Properties

Compound NameN-[6-[(3R,4S)-3-fluoropiperidin-4-yl]oxy-3-pyridinyl]-3-methyl-5-[[5-(trifluoromethyl)pyrazin-2-yl]methyl]-1,2-thiazole-4-carboxamide
PubChem CID159471821
Molecular FormulaC21H20F4N6O2S
Molecular Weight496.49 g/mol
Exact Mass496.13
IUPAC NameN-[6-[(3R,4S)-3-fluoropiperidin-4-yl]oxy-3-pyridinyl]-3-methyl-5-[[5-(trifluoromethyl)pyrazin-2-yl]methyl]-1,2-thiazole-4-carboxamide
SMILESCc1nsc(Cc2cnc(C(F)(F)F)cn2)c1C(=O)Nc1ccc(O[C@H]2CCNC[C@H]2F)nc1
InChIInChI=1S/C21H20F4N6O2S/c1-11-19(16(34-31-11)6-13-8-28-17(10-27-13)21(23,24)25)20(32)30-12-2-3-18(29-7-12)33-15-4-5-26-9-14(15)22/h2-3,7-8,10,14-15,26H,4-6,9H2,1H3,(H,30,32)/t14-,15+/m1/s1
InChIKeyLVXCVHBWUMNMLP-CABCVRRESA-N
XLogP3.58
TPSA101.92 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.49
LogP ≤ 53.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[6-[(3R,4S)-3-fluoropiperidin-4-yl]oxy-3-pyridinyl]-3-methyl-5-[[5-(trifluoromethyl)pyrazin-2-yl]methyl]-1,2-thiazole-4-carboxamide?
The IUPAC name of N-[6-[(3R,4S)-3-fluoropiperidin-4-yl]oxy-3-pyridinyl]-3-methyl-5-[[5-(trifluoromethyl)pyrazin-2-yl]methyl]-1,2-thiazole-4-carboxamide (CID 159471821) is N-[6-[(3R,4S)-3-fluoropiperidin-4-yl]oxy-3-pyridinyl]-3-methyl-5-[[5-(trifluoromethyl)pyrazin-2-yl]methyl]-1,2-thiazole-4-carboxamide.
What is the SMILES notation for N-[6-[(3R,4S)-3-fluoropiperidin-4-yl]oxy-3-pyridinyl]-3-methyl-5-[[5-(trifluoromethyl)pyrazin-2-yl]methyl]-1,2-thiazole-4-carboxamide?
The canonical SMILES for N-[6-[(3R,4S)-3-fluoropiperidin-4-yl]oxy-3-pyridinyl]-3-methyl-5-[[5-(trifluoromethyl)pyrazin-2-yl]methyl]-1,2-thiazole-4-carboxamide is Cc1nsc(Cc2cnc(C(F)(F)F)cn2)c1C(=O)Nc1ccc(O[C@H]2CCNC[C@H]2F)nc1.
What is the InChIKey of N-[6-[(3R,4S)-3-fluoropiperidin-4-yl]oxy-3-pyridinyl]-3-methyl-5-[[5-(trifluoromethyl)pyrazin-2-yl]methyl]-1,2-thiazole-4-carboxamide?
The InChIKey is LVXCVHBWUMNMLP-CABCVRRESA-N. The full InChI is InChI=1S/C21H20F4N6O2S/c1-11-19(16(34-31-11)6-13-8-28-17(10-27-13)21(23,24)25)20(32)30-12-2-3-18(29-7-12)33-15-4-5-26-9-14(15)22/h2-3,7-8,10,14-15,26H,4-6,9H2,1H3,(H,30,32)/t14-,15+/m1/s1.
What are the key properties of N-[6-[(3R,4S)-3-fluoropiperidin-4-yl]oxy-3-pyridinyl]-3-methyl-5-[[5-(trifluoromethyl)pyrazin-2-yl]methyl]-1,2-thiazole-4-carboxamide?
N-[6-[(3R,4S)-3-fluoropiperidin-4-yl]oxy-3-pyridinyl]-3-methyl-5-[[5-(trifluoromethyl)pyrazin-2-yl]methyl]-1,2-thiazole-4-carboxamide has a molecular weight of 496.49 g/mol, XLogP of 3.58, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-[(3R,4S)-3-fluoropiperidin-4-yl]oxy-3-pyridinyl]-3-methyl-5-[[5-(trifluoromethyl)pyrazin-2-yl]methyl]-1,2-thiazole-4-carboxamide is sourced from PubChem (CID 159471821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).