N-[3-[(2S,5R,6S)-5-amino-6-fluorooxepan-2-yl]-5-methyl-1H-pyrazol-4-yl]-2-(2,6-difluorophenyl)-5-methyl-1,3-thiazole-4-carboxamide

C21H22F3N5O2S — CID 118270535

IUPACN-[3-[(2S,5R,6S)-5-amino-6-fluorooxepan-2-yl]-5-methyl-1H-pyrazol-4-yl]-2-(2,6-difluorophenyl)-5-methyl-1,3-thiazole-4-carboxamide
SMILESCc1[nH]nc([C@@H]2CC[C@@H](N)[C@H](F)CO2)c1NC(=O)c1nc(-c2c(F)cccc2F)sc1C
InChIInChI=1S/C21H22F3N5O2S/c1-9-17(19(29-28-9)15-7-6-14(25)13(24)8-31-15)26-20(30)18-10(2)32-21(27-18)16-11(22)4-3-5-12(16)23/h3-5,13-15H,6-8,25H2,1-2H3,(H,26,30)(H,28,29)/t13-,14-,15+/m1/s1
InChIKeyIDPXGLGDRVGAPS-KFWWJZLASA-N
MW465.50 g/mol
LogP4.20
Rot. Bonds4

About N-[3-[(2S,5R,6S)-5-amino-6-fluorooxepan-2-yl]-5-methyl-1H-pyrazol-4-yl]-2-(2,6-difluorophenyl)-5-methyl-1,3-thiazole-4-carboxamide

N-[3-[(2S,5R,6S)-5-amino-6-fluorooxepan-2-yl]-5-methyl-1H-pyrazol-4-yl]-2-(2,6-difluorophenyl)-5-methyl-1,3-thiazole-4-carboxamide (PubChem CID 118270535) has the molecular formula C21H22F3N5O2S and a molecular weight of 465.50 g/mol. Its IUPAC name is N-[3-[(2S,5R,6S)-5-amino-6-fluorooxepan-2-yl]-5-methyl-1H-pyrazol-4-yl]-2-(2,6-difluorophenyl)-5-methyl-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound NameN-[3-[(2S,5R,6S)-5-amino-6-fluorooxepan-2-yl]-5-methyl-1H-pyrazol-4-yl]-2-(2,6-difluorophenyl)-5-methyl-1,3-thiazole-4-carboxamide
PubChem CID118270535
Molecular FormulaC21H22F3N5O2S
Molecular Weight465.50 g/mol
Exact Mass465.14
IUPAC NameN-[3-[(2S,5R,6S)-5-amino-6-fluorooxepan-2-yl]-5-methyl-1H-pyrazol-4-yl]-2-(2,6-difluorophenyl)-5-methyl-1,3-thiazole-4-carboxamide
SMILESCc1[nH]nc([C@@H]2CC[C@@H](N)[C@H](F)CO2)c1NC(=O)c1nc(-c2c(F)cccc2F)sc1C
InChIInChI=1S/C21H22F3N5O2S/c1-9-17(19(29-28-9)15-7-6-14(25)13(24)8-31-15)26-20(30)18-10(2)32-21(27-18)16-11(22)4-3-5-12(16)23/h3-5,13-15H,6-8,25H2,1-2H3,(H,26,30)(H,28,29)/t13-,14-,15+/m1/s1
InChIKeyIDPXGLGDRVGAPS-KFWWJZLASA-N
XLogP4.20
TPSA105.92 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.50
LogP ≤ 54.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze N-[3-[(2S,5R,6S)-5-amino-6-fluorooxepan-2-yl]-5-methyl-1H-pyrazol-4-yl]-2-(2,6-difluorophenyl)-5-methyl-1,3-thiazole-4-carboxamide with MolForge

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Related Compounds

5-amino-N-[5-[(2S,4R,5R)-5-amino-4-fluorooxepan-2-yl]-1-methylpyrazol-4-yl]-2-(2,6-difluorophenyl)-1,3-thiazole-4-carboxamide
CID 90072384
N-[5-[(2S,5R,6S)-5-amino-6-fluorooxepan-2-yl]-1-methylpyrazol-4-yl]-2-[2,6-difluoro-4-[(2R)-oxolan-2-yl]phenyl]-1,3-thiazole-4-carboxamide
CID 90073003
5-amino-N-[5-(6-amino-4,4-difluoro-oxepan-2-yl)-1-methyl-pyrazol-4-yl]-2-(2,6-difluorophenyl)thiazole-4-carboxamide
CID 73437696
N-(5-((2S,5R,6S)-5-amino-6-fluorooxepan-2-yl)-1-methyl-1H-pyrazol-4-yl)-2-(2-fluoro-5-methylphenyl)thiazole-4-carboxamide
CID 73437700
N-(5-((2S,5R,6S)-5-amino-6-fluorooxepan-2-yl)-1-methyl-1H-pyrazol-4-yl)-2-(3-fluoropyridin-4-yl)thiazole-4-carboxamide
CID 73437703
5-Amino-N-(5-((2S,5R,6R)-5-amino-6-fluorooxepan-2-yl)-1-methyl-1H-pyrazol-4-yl)-2-(2-fluorophenyl)thiazole-4-carboxamide
CID 73437808
5-amino-N-[5-[(2S,5S)-5-(aminomethyl)oxolan-2-yl]-1-methylpyrazol-4-yl]-2-(2,6-difluorophenyl)-1,3-thiazole-4-carboxamide
CID 73437981
5-amino-N-[5-[(2R,5R)-5-(aminomethyl)oxolan-2-yl]-1-methylpyrazol-4-yl]-2-(2,6-difluorophenyl)-1,3-thiazole-4-carboxamide
CID 73437982
5-amino-N-[5-[(2S,4R,5S)-4-amino-5-fluorooxepan-2-yl]-1-methylpyrazol-4-yl]-2-(2,6-difluorophenyl)-1,3-thiazole-4-carboxamide
CID 73437983
5-amino-N-[5-[(2R,5S)-5-amino-6,6-difluorooxepan-2-yl]-1-methylpyrazol-4-yl]-2-(2,6-difluorophenyl)-1,3-thiazole-4-carboxamide
CID 73437984
5-amino-N-[5-[(2S,5R)-5-amino-6,6-difluorooxepan-2-yl]-1-methylpyrazol-4-yl]-2-(2,6-difluorophenyl)-1,3-thiazole-4-carboxamide
CID 73437985
5-amino-N-[5-[(2S,4R)-4-aminooxan-2-yl]-1-methylpyrazol-4-yl]-2-(2,6-difluorophenyl)-1,3-thiazole-4-carboxamide
CID 73438039

Frequently Asked Questions

What is the IUPAC name of N-[3-[(2S,5R,6S)-5-amino-6-fluorooxepan-2-yl]-5-methyl-1H-pyrazol-4-yl]-2-(2,6-difluorophenyl)-5-methyl-1,3-thiazole-4-carboxamide?
The IUPAC name of N-[3-[(2S,5R,6S)-5-amino-6-fluorooxepan-2-yl]-5-methyl-1H-pyrazol-4-yl]-2-(2,6-difluorophenyl)-5-methyl-1,3-thiazole-4-carboxamide (CID 118270535) is N-[3-[(2S,5R,6S)-5-amino-6-fluorooxepan-2-yl]-5-methyl-1H-pyrazol-4-yl]-2-(2,6-difluorophenyl)-5-methyl-1,3-thiazole-4-carboxamide.
What is the SMILES notation for N-[3-[(2S,5R,6S)-5-amino-6-fluorooxepan-2-yl]-5-methyl-1H-pyrazol-4-yl]-2-(2,6-difluorophenyl)-5-methyl-1,3-thiazole-4-carboxamide?
The canonical SMILES for N-[3-[(2S,5R,6S)-5-amino-6-fluorooxepan-2-yl]-5-methyl-1H-pyrazol-4-yl]-2-(2,6-difluorophenyl)-5-methyl-1,3-thiazole-4-carboxamide is Cc1[nH]nc([C@@H]2CC[C@@H](N)[C@H](F)CO2)c1NC(=O)c1nc(-c2c(F)cccc2F)sc1C.
What is the InChIKey of N-[3-[(2S,5R,6S)-5-amino-6-fluorooxepan-2-yl]-5-methyl-1H-pyrazol-4-yl]-2-(2,6-difluorophenyl)-5-methyl-1,3-thiazole-4-carboxamide?
The InChIKey is IDPXGLGDRVGAPS-KFWWJZLASA-N. The full InChI is InChI=1S/C21H22F3N5O2S/c1-9-17(19(29-28-9)15-7-6-14(25)13(24)8-31-15)26-20(30)18-10(2)32-21(27-18)16-11(22)4-3-5-12(16)23/h3-5,13-15H,6-8,25H2,1-2H3,(H,26,30)(H,28,29)/t13-,14-,15+/m1/s1.
What are the key properties of N-[3-[(2S,5R,6S)-5-amino-6-fluorooxepan-2-yl]-5-methyl-1H-pyrazol-4-yl]-2-(2,6-difluorophenyl)-5-methyl-1,3-thiazole-4-carboxamide?
N-[3-[(2S,5R,6S)-5-amino-6-fluorooxepan-2-yl]-5-methyl-1H-pyrazol-4-yl]-2-(2,6-difluorophenyl)-5-methyl-1,3-thiazole-4-carboxamide has a molecular weight of 465.50 g/mol, XLogP of 4.20, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(2S,5R,6S)-5-amino-6-fluorooxepan-2-yl]-5-methyl-1H-pyrazol-4-yl]-2-(2,6-difluorophenyl)-5-methyl-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 118270535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).