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

C23H22F6N6O2S — CID 159780562

IUPACN-[6-[(3R,4S)-1-(2,2-difluoroethyl)-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]2CCN(CC(F)F)C[C@H]2F)nc1
InChIInChI=1S/C23H22F6N6O2S/c1-12-21(17(38-34-12)6-14-8-31-18(9-30-14)23(27,28)29)22(36)33-13-2-3-20(32-7-13)37-16-4-5-35(10-15(16)24)11-19(25)26/h2-3,7-9,15-16,19H,4-6,10-11H2,1H3,(H,33,36)/t15-,16+/m1/s1
InChIKeyNHHNXGPETGUMPK-CVEARBPZSA-N
MW560.52 g/mol
LogP4.55
Rot. Bonds8

About N-[6-[(3R,4S)-1-(2,2-difluoroethyl)-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)-1-(2,2-difluoroethyl)-3-fluoropiperidin-4-yl]oxy-3-pyridinyl]-3-methyl-5-[[5-(trifluoromethyl)pyrazin-2-yl]methyl]-1,2-thiazole-4-carboxamide (PubChem CID 159780562) has the molecular formula C23H22F6N6O2S and a molecular weight of 560.52 g/mol. Its IUPAC name is N-[6-[(3R,4S)-1-(2,2-difluoroethyl)-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)-1-(2,2-difluoroethyl)-3-fluoropiperidin-4-yl]oxy-3-pyridinyl]-3-methyl-5-[[5-(trifluoromethyl)pyrazin-2-yl]methyl]-1,2-thiazole-4-carboxamide
PubChem CID159780562
Molecular FormulaC23H22F6N6O2S
Molecular Weight560.52 g/mol
Exact Mass560.14
IUPAC NameN-[6-[(3R,4S)-1-(2,2-difluoroethyl)-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]2CCN(CC(F)F)C[C@H]2F)nc1
InChIInChI=1S/C23H22F6N6O2S/c1-12-21(17(38-34-12)6-14-8-31-18(9-30-14)23(27,28)29)22(36)33-13-2-3-20(32-7-13)37-16-4-5-35(10-15(16)24)11-19(25)26/h2-3,7-9,15-16,19H,4-6,10-11H2,1H3,(H,33,36)/t15-,16+/m1/s1
InChIKeyNHHNXGPETGUMPK-CVEARBPZSA-N
XLogP4.55
TPSA93.13 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500560.52
LogP ≤ 54.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[6-[(3R,4S)-1-(2,2-difluoroethyl)-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)-1-(2,2-difluoroethyl)-3-fluoropiperidin-4-yl]oxy-3-pyridinyl]-3-methyl-5-[[5-(trifluoromethyl)pyrazin-2-yl]methyl]-1,2-thiazole-4-carboxamide (CID 159780562) is N-[6-[(3R,4S)-1-(2,2-difluoroethyl)-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)-1-(2,2-difluoroethyl)-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)-1-(2,2-difluoroethyl)-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]2CCN(CC(F)F)C[C@H]2F)nc1.
What is the InChIKey of N-[6-[(3R,4S)-1-(2,2-difluoroethyl)-3-fluoropiperidin-4-yl]oxy-3-pyridinyl]-3-methyl-5-[[5-(trifluoromethyl)pyrazin-2-yl]methyl]-1,2-thiazole-4-carboxamide?
The InChIKey is NHHNXGPETGUMPK-CVEARBPZSA-N. The full InChI is InChI=1S/C23H22F6N6O2S/c1-12-21(17(38-34-12)6-14-8-31-18(9-30-14)23(27,28)29)22(36)33-13-2-3-20(32-7-13)37-16-4-5-35(10-15(16)24)11-19(25)26/h2-3,7-9,15-16,19H,4-6,10-11H2,1H3,(H,33,36)/t15-,16+/m1/s1.
What are the key properties of N-[6-[(3R,4S)-1-(2,2-difluoroethyl)-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)-1-(2,2-difluoroethyl)-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 560.52 g/mol, XLogP of 4.55, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-[(3R,4S)-1-(2,2-difluoroethyl)-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 159780562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).