5-amino-N-[5-(5-amino-6-fluorooxepan-2-yl)-1-methylpyrazol-4-yl]-2-[2-(trifluoromethyl)phenyl]-1,3-thiazole-4-carboxamide

C21H22F4N6O2S — CID 123472887

IUPAC5-amino-N-[5-(5-amino-6-fluorooxepan-2-yl)-1-methylpyrazol-4-yl]-2-[2-(trifluoromethyl)phenyl]-1,3-thiazole-4-carboxamide
SMILESCn1ncc(NC(=O)c2nc(-c3ccccc3C(F)(F)F)sc2N)c1C1CCC(N)C(F)CO1
InChIInChI=1S/C21H22F4N6O2S/c1-31-17(15-7-6-13(26)12(22)9-33-15)14(8-28-31)29-19(32)16-18(27)34-20(30-16)10-4-2-3-5-11(10)21(23,24)25/h2-5,8,12-13,15H,6-7,9,26-27H2,1H3,(H,29,32)
InChIKeyQONIFAQIWPABBP-UHFFFAOYSA-N
MW498.51 g/mol
LogP3.91
Rot. Bonds4

About 5-amino-N-[5-(5-amino-6-fluorooxepan-2-yl)-1-methylpyrazol-4-yl]-2-[2-(trifluoromethyl)phenyl]-1,3-thiazole-4-carboxamide

5-amino-N-[5-(5-amino-6-fluorooxepan-2-yl)-1-methylpyrazol-4-yl]-2-[2-(trifluoromethyl)phenyl]-1,3-thiazole-4-carboxamide (PubChem CID 123472887) has the molecular formula C21H22F4N6O2S and a molecular weight of 498.51 g/mol. Its IUPAC name is 5-amino-N-[5-(5-amino-6-fluorooxepan-2-yl)-1-methylpyrazol-4-yl]-2-[2-(trifluoromethyl)phenyl]-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound Name5-amino-N-[5-(5-amino-6-fluorooxepan-2-yl)-1-methylpyrazol-4-yl]-2-[2-(trifluoromethyl)phenyl]-1,3-thiazole-4-carboxamide
PubChem CID123472887
Molecular FormulaC21H22F4N6O2S
Molecular Weight498.51 g/mol
Exact Mass498.15
IUPAC Name5-amino-N-[5-(5-amino-6-fluorooxepan-2-yl)-1-methylpyrazol-4-yl]-2-[2-(trifluoromethyl)phenyl]-1,3-thiazole-4-carboxamide
SMILESCn1ncc(NC(=O)c2nc(-c3ccccc3C(F)(F)F)sc2N)c1C1CCC(N)C(F)CO1
InChIInChI=1S/C21H22F4N6O2S/c1-31-17(15-7-6-13(26)12(22)9-33-15)14(8-28-31)29-19(32)16-18(27)34-20(30-16)10-4-2-3-5-11(10)21(23,24)25/h2-5,8,12-13,15H,6-7,9,26-27H2,1H3,(H,29,32)
InChIKeyQONIFAQIWPABBP-UHFFFAOYSA-N
XLogP3.91
TPSA121.08 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.51
LogP ≤ 53.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

5-amino-N-[5-[(2S,5R,6S)-5-amino-6-fluorooxepan-2-yl]-1-methylpyrazol-4-yl]-2-[2-fluoro-3-(trifluoromethyl)phenyl]-1,3-thiazole-4-carboxamide
CID 86713885
5-amino-N-[5-[(2S,5R,6R)-5-amino-6-fluorooxepan-2-yl]-1-methylpyrazol-4-yl]-2-[1-methyl-5-(trifluoromethyl)pyrazol-4-yl]-1,3-thiazole-4-carboxamide
CID 122435187
5-amino-N-[5-[(2S,5R,6S)-5-amino-6-fluorooxepan-2-yl]-1-methylpyrazol-4-yl]-2-(3-chloro-2-fluorophenyl)-1,3-thiazole-4-carboxamide
CID 86713965
5-amino-N-[5-[(2S,5R,6S)-5-amino-6-fluorooxepan-2-yl]-1-methylpyrazol-4-yl]-2-(2-fluoro-6-methylphenyl)-1,3-thiazole-4-carboxamide
CID 86713957
5-amino-N-[5-[(2S,5R,6R)-5-amino-6-fluorooxepan-2-yl]-1-methylpyrazol-4-yl]-2-(2-fluoro-6-methylphenyl)-1,3-thiazole-4-carboxamide
CID 86713928
5-amino-N-[5-(5-amino-6-fluorooxepan-2-yl)-1-methylpyrazol-4-yl]-2-(2,3,5-trifluorophenyl)-1,3-thiazole-4-carboxamide
CID 123411172
5-amino-N-[5-[(2S,5R,6R)-5-amino-6-fluorooxepan-2-yl]-1-methylpyrazol-4-yl]-2-(1-propan-2-ylpyrazol-4-yl)-1,3-thiazole-4-carboxamide
CID 86713911
5-amino-N-[5-(5-amino-6-methoxyoxepan-2-yl)-1-methylpyrazol-4-yl]-2-(2,3-difluorophenyl)-1,3-thiazole-4-carboxamide
CID 123715649
[[5-[(2S,5R,6S)-5-amino-6-fluorooxepan-2-yl]-1-methylpyrazol-4-yl]amino]-[2-[2-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]methanol
CID 134387673
5-amino-N-[5-[(2R,4S,5S)-5-amino-4-fluorooxepan-2-yl]-1-methylpyrazol-4-yl]-2-(2,6-difluorophenyl)-1,3-thiazole-4-carboxamide
CID 90072677
5-amino-N-[5-(5-amino-6-methoxyoxepan-2-yl)-1-methylpyrazol-4-yl]-2-(2,6-difluorophenyl)-1,3-thiazole-4-carboxamide
CID 123862988
5-amino-N-[5-[(5S,6R)-5-amino-6-methoxyoxepan-2-yl]-1-methylpyrazol-4-yl]-2-(2,6-difluorophenyl)-1,3-thiazole-4-carboxamide
CID 90071998

Frequently Asked Questions

What is the IUPAC name of 5-amino-N-[5-(5-amino-6-fluorooxepan-2-yl)-1-methylpyrazol-4-yl]-2-[2-(trifluoromethyl)phenyl]-1,3-thiazole-4-carboxamide?
The IUPAC name of 5-amino-N-[5-(5-amino-6-fluorooxepan-2-yl)-1-methylpyrazol-4-yl]-2-[2-(trifluoromethyl)phenyl]-1,3-thiazole-4-carboxamide (CID 123472887) is 5-amino-N-[5-(5-amino-6-fluorooxepan-2-yl)-1-methylpyrazol-4-yl]-2-[2-(trifluoromethyl)phenyl]-1,3-thiazole-4-carboxamide.
What is the SMILES notation for 5-amino-N-[5-(5-amino-6-fluorooxepan-2-yl)-1-methylpyrazol-4-yl]-2-[2-(trifluoromethyl)phenyl]-1,3-thiazole-4-carboxamide?
The canonical SMILES for 5-amino-N-[5-(5-amino-6-fluorooxepan-2-yl)-1-methylpyrazol-4-yl]-2-[2-(trifluoromethyl)phenyl]-1,3-thiazole-4-carboxamide is Cn1ncc(NC(=O)c2nc(-c3ccccc3C(F)(F)F)sc2N)c1C1CCC(N)C(F)CO1.
What is the InChIKey of 5-amino-N-[5-(5-amino-6-fluorooxepan-2-yl)-1-methylpyrazol-4-yl]-2-[2-(trifluoromethyl)phenyl]-1,3-thiazole-4-carboxamide?
The InChIKey is QONIFAQIWPABBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22F4N6O2S/c1-31-17(15-7-6-13(26)12(22)9-33-15)14(8-28-31)29-19(32)16-18(27)34-20(30-16)10-4-2-3-5-11(10)21(23,24)25/h2-5,8,12-13,15H,6-7,9,26-27H2,1H3,(H,29,32).
What are the key properties of 5-amino-N-[5-(5-amino-6-fluorooxepan-2-yl)-1-methylpyrazol-4-yl]-2-[2-(trifluoromethyl)phenyl]-1,3-thiazole-4-carboxamide?
5-amino-N-[5-(5-amino-6-fluorooxepan-2-yl)-1-methylpyrazol-4-yl]-2-[2-(trifluoromethyl)phenyl]-1,3-thiazole-4-carboxamide has a molecular weight of 498.51 g/mol, XLogP of 3.91, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-N-[5-(5-amino-6-fluorooxepan-2-yl)-1-methylpyrazol-4-yl]-2-[2-(trifluoromethyl)phenyl]-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 123472887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).