N-[4-fluoro-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]oxyphenyl]-3-methyl-5-[[2-(trifluoromethyl)-2,3-dihydropyrazin-5-yl]amino]-1,2-thiazole-4-carboxamide

C22H21F7N6O2S — CID 123156610

IUPACN-[4-fluoro-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]oxyphenyl]-3-methyl-5-[[2-(trifluoromethyl)-2,3-dihydropyrazin-5-yl]amino]-1,2-thiazole-4-carboxamide
SMILESCc1nsc(NC2=NCC(C(F)(F)F)N=C2)c1C(=O)Nc1ccc(F)c(OC2CCN(CC(F)(F)F)C2)c1
InChIInChI=1S/C22H21F7N6O2S/c1-11-18(20(38-34-11)33-17-8-30-16(7-31-17)22(27,28)29)19(36)32-12-2-3-14(23)15(6-12)37-13-4-5-35(9-13)10-21(24,25)26/h2-3,6,8,13,16H,4-5,7,9-10H2,1H3,(H,31,33)(H,32,36)
InChIKeyDNGGXPAKJCHCIQ-UHFFFAOYSA-N
MW566.50 g/mol
LogP4.68
Rot. Bonds6

About N-[4-fluoro-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]oxyphenyl]-3-methyl-5-[[2-(trifluoromethyl)-2,3-dihydropyrazin-5-yl]amino]-1,2-thiazole-4-carboxamide

N-[4-fluoro-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]oxyphenyl]-3-methyl-5-[[2-(trifluoromethyl)-2,3-dihydropyrazin-5-yl]amino]-1,2-thiazole-4-carboxamide (PubChem CID 123156610) has the molecular formula C22H21F7N6O2S and a molecular weight of 566.50 g/mol. Its IUPAC name is N-[4-fluoro-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]oxyphenyl]-3-methyl-5-[[2-(trifluoromethyl)-2,3-dihydropyrazin-5-yl]amino]-1,2-thiazole-4-carboxamide.

Molecular Properties

Compound NameN-[4-fluoro-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]oxyphenyl]-3-methyl-5-[[2-(trifluoromethyl)-2,3-dihydropyrazin-5-yl]amino]-1,2-thiazole-4-carboxamide
PubChem CID123156610
Molecular FormulaC22H21F7N6O2S
Molecular Weight566.50 g/mol
Exact Mass566.13
IUPAC NameN-[4-fluoro-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]oxyphenyl]-3-methyl-5-[[2-(trifluoromethyl)-2,3-dihydropyrazin-5-yl]amino]-1,2-thiazole-4-carboxamide
SMILESCc1nsc(NC2=NCC(C(F)(F)F)N=C2)c1C(=O)Nc1ccc(F)c(OC2CCN(CC(F)(F)F)C2)c1
InChIInChI=1S/C22H21F7N6O2S/c1-11-18(20(38-34-11)33-17-8-30-16(7-31-17)22(27,28)29)19(36)32-12-2-3-14(23)15(6-12)37-13-4-5-35(9-13)10-21(24,25)26/h2-3,6,8,13,16H,4-5,7,9-10H2,1H3,(H,31,33)(H,32,36)
InChIKeyDNGGXPAKJCHCIQ-UHFFFAOYSA-N
XLogP4.68
TPSA91.21 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500566.50
LogP ≤ 54.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[4-fluoro-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]oxyphenyl]-3-methyl-5-[[2-(trifluoromethyl)-2,3-dihydropyrazin-5-yl]amino]-1,2-thiazole-4-carboxamide?
The IUPAC name of N-[4-fluoro-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]oxyphenyl]-3-methyl-5-[[2-(trifluoromethyl)-2,3-dihydropyrazin-5-yl]amino]-1,2-thiazole-4-carboxamide (CID 123156610) is N-[4-fluoro-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]oxyphenyl]-3-methyl-5-[[2-(trifluoromethyl)-2,3-dihydropyrazin-5-yl]amino]-1,2-thiazole-4-carboxamide.
What is the SMILES notation for N-[4-fluoro-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]oxyphenyl]-3-methyl-5-[[2-(trifluoromethyl)-2,3-dihydropyrazin-5-yl]amino]-1,2-thiazole-4-carboxamide?
The canonical SMILES for N-[4-fluoro-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]oxyphenyl]-3-methyl-5-[[2-(trifluoromethyl)-2,3-dihydropyrazin-5-yl]amino]-1,2-thiazole-4-carboxamide is Cc1nsc(NC2=NCC(C(F)(F)F)N=C2)c1C(=O)Nc1ccc(F)c(OC2CCN(CC(F)(F)F)C2)c1.
What is the InChIKey of N-[4-fluoro-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]oxyphenyl]-3-methyl-5-[[2-(trifluoromethyl)-2,3-dihydropyrazin-5-yl]amino]-1,2-thiazole-4-carboxamide?
The InChIKey is DNGGXPAKJCHCIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F7N6O2S/c1-11-18(20(38-34-11)33-17-8-30-16(7-31-17)22(27,28)29)19(36)32-12-2-3-14(23)15(6-12)37-13-4-5-35(9-13)10-21(24,25)26/h2-3,6,8,13,16H,4-5,7,9-10H2,1H3,(H,31,33)(H,32,36).
What are the key properties of N-[4-fluoro-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]oxyphenyl]-3-methyl-5-[[2-(trifluoromethyl)-2,3-dihydropyrazin-5-yl]amino]-1,2-thiazole-4-carboxamide?
N-[4-fluoro-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]oxyphenyl]-3-methyl-5-[[2-(trifluoromethyl)-2,3-dihydropyrazin-5-yl]amino]-1,2-thiazole-4-carboxamide has a molecular weight of 566.50 g/mol, XLogP of 4.68, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-fluoro-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]oxyphenyl]-3-methyl-5-[[2-(trifluoromethyl)-2,3-dihydropyrazin-5-yl]amino]-1,2-thiazole-4-carboxamide is sourced from PubChem (CID 123156610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).