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

C22H25F2N5O2S — CID 118270131

IUPACN-[3-[(2S,5R,6S)-5-amino-6-fluorooxepan-2-yl]-5-methyl-1H-pyrazol-4-yl]-2-(2-fluoro-6-methylphenyl)-5-methyl-1,3-thiazole-4-carboxamide
SMILESCc1cccc(F)c1-c1nc(C(=O)Nc2c([C@@H]3CC[C@@H](N)[C@H](F)CO3)n[nH]c2C)c(C)s1
InChIInChI=1S/C22H25F2N5O2S/c1-10-5-4-6-13(23)17(10)22-27-19(12(3)32-22)21(30)26-18-11(2)28-29-20(18)16-8-7-15(25)14(24)9-31-16/h4-6,14-16H,7-9,25H2,1-3H3,(H,26,30)(H,28,29)/t14-,15-,16+/m1/s1
InChIKeyVJCSMEKLEVYRQK-OAGGEKHMSA-N
MW461.54 g/mol
LogP4.37
Rot. Bonds4

About N-[3-[(2S,5R,6S)-5-amino-6-fluorooxepan-2-yl]-5-methyl-1H-pyrazol-4-yl]-2-(2-fluoro-6-methylphenyl)-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-fluoro-6-methylphenyl)-5-methyl-1,3-thiazole-4-carboxamide (PubChem CID 118270131) has the molecular formula C22H25F2N5O2S and a molecular weight of 461.54 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-fluoro-6-methylphenyl)-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-fluoro-6-methylphenyl)-5-methyl-1,3-thiazole-4-carboxamide
PubChem CID118270131
Molecular FormulaC22H25F2N5O2S
Molecular Weight461.54 g/mol
Exact Mass461.17
IUPAC NameN-[3-[(2S,5R,6S)-5-amino-6-fluorooxepan-2-yl]-5-methyl-1H-pyrazol-4-yl]-2-(2-fluoro-6-methylphenyl)-5-methyl-1,3-thiazole-4-carboxamide
SMILESCc1cccc(F)c1-c1nc(C(=O)Nc2c([C@@H]3CC[C@@H](N)[C@H](F)CO3)n[nH]c2C)c(C)s1
InChIInChI=1S/C22H25F2N5O2S/c1-10-5-4-6-13(23)17(10)22-27-19(12(3)32-22)21(30)26-18-11(2)28-29-20(18)16-8-7-15(25)14(24)9-31-16/h4-6,14-16H,7-9,25H2,1-3H3,(H,26,30)(H,28,29)/t14-,15-,16+/m1/s1
InChIKeyVJCSMEKLEVYRQK-OAGGEKHMSA-N
XLogP4.37
TPSA105.92 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.54
LogP ≤ 54.37
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-fluoro-6-methylphenyl)-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
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,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
5-amino-N-[5-[(2R,4S)-4-aminooxan-2-yl]-1-methylpyrazol-4-yl]-2-(2,6-difluorophenyl)-1,3-thiazole-4-carboxamide
CID 73438040
5-amino-N-[5-[(2R,5R)-5-amino-6-fluorooxepan-2-yl]-1-methylpyrazol-4-yl]-2-(2,6-difluorophenyl)-1,3-thiazole-4-carboxamide
CID 73438082
5-amino-N-[5-[(2S,5R)-5-amino-4-fluorooxepan-2-yl]-1-methylpyrazol-4-yl]-2-(2,6-difluorophenyl)-1,3-thiazole-4-carboxamide
CID 73438084

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-fluoro-6-methylphenyl)-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-fluoro-6-methylphenyl)-5-methyl-1,3-thiazole-4-carboxamide (CID 118270131) is N-[3-[(2S,5R,6S)-5-amino-6-fluorooxepan-2-yl]-5-methyl-1H-pyrazol-4-yl]-2-(2-fluoro-6-methylphenyl)-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-fluoro-6-methylphenyl)-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-fluoro-6-methylphenyl)-5-methyl-1,3-thiazole-4-carboxamide is Cc1cccc(F)c1-c1nc(C(=O)Nc2c([C@@H]3CC[C@@H](N)[C@H](F)CO3)n[nH]c2C)c(C)s1.
What is the InChIKey of N-[3-[(2S,5R,6S)-5-amino-6-fluorooxepan-2-yl]-5-methyl-1H-pyrazol-4-yl]-2-(2-fluoro-6-methylphenyl)-5-methyl-1,3-thiazole-4-carboxamide?
The InChIKey is VJCSMEKLEVYRQK-OAGGEKHMSA-N. The full InChI is InChI=1S/C22H25F2N5O2S/c1-10-5-4-6-13(23)17(10)22-27-19(12(3)32-22)21(30)26-18-11(2)28-29-20(18)16-8-7-15(25)14(24)9-31-16/h4-6,14-16H,7-9,25H2,1-3H3,(H,26,30)(H,28,29)/t14-,15-,16+/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-fluoro-6-methylphenyl)-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-fluoro-6-methylphenyl)-5-methyl-1,3-thiazole-4-carboxamide has a molecular weight of 461.54 g/mol, XLogP of 4.37, 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-fluoro-6-methylphenyl)-5-methyl-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 118270131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).