N-[5-[(2S,5R,6S)-5-amino-6-fluorooxepan-2-yl]-1-methylpyrazol-4-yl]-2-(1-methylindazol-4-yl)-1,3-thiazole-4-carboxamide

C22H24FN7O2S — CID 90072880

IUPACN-[5-[(2S,5R,6S)-5-amino-6-fluorooxepan-2-yl]-1-methylpyrazol-4-yl]-2-(1-methylindazol-4-yl)-1,3-thiazole-4-carboxamide
SMILESCn1ncc(NC(=O)c2csc(-c3cccc4c3cnn4C)n2)c1[C@@H]1CC[C@@H](N)[C@H](F)CO1
InChIInChI=1S/C22H24FN7O2S/c1-29-18-5-3-4-12(13(18)8-25-29)22-28-17(11-33-22)21(31)27-16-9-26-30(2)20(16)19-7-6-15(24)14(23)10-32-19/h3-5,8-9,11,14-15,19H,6-7,10,24H2,1-2H3,(H,27,31)/t14-,15-,19+/m1/s1
InChIKeySTJCSOJLVVLWDS-CLCXKQKWSA-N
MW469.55 g/mol
LogP3.20
Rot. Bonds4

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

N-[5-[(2S,5R,6S)-5-amino-6-fluorooxepan-2-yl]-1-methylpyrazol-4-yl]-2-(1-methylindazol-4-yl)-1,3-thiazole-4-carboxamide (PubChem CID 90072880) has the molecular formula C22H24FN7O2S and a molecular weight of 469.55 g/mol. Its IUPAC name is N-[5-[(2S,5R,6S)-5-amino-6-fluorooxepan-2-yl]-1-methylpyrazol-4-yl]-2-(1-methylindazol-4-yl)-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound NameN-[5-[(2S,5R,6S)-5-amino-6-fluorooxepan-2-yl]-1-methylpyrazol-4-yl]-2-(1-methylindazol-4-yl)-1,3-thiazole-4-carboxamide
PubChem CID90072880
Molecular FormulaC22H24FN7O2S
Molecular Weight469.55 g/mol
Exact Mass469.17
IUPAC NameN-[5-[(2S,5R,6S)-5-amino-6-fluorooxepan-2-yl]-1-methylpyrazol-4-yl]-2-(1-methylindazol-4-yl)-1,3-thiazole-4-carboxamide
SMILESCn1ncc(NC(=O)c2csc(-c3cccc4c3cnn4C)n2)c1[C@@H]1CC[C@@H](N)[C@H](F)CO1
InChIInChI=1S/C22H24FN7O2S/c1-29-18-5-3-4-12(13(18)8-25-29)22-28-17(11-33-22)21(31)27-16-9-26-30(2)20(16)19-7-6-15(24)14(23)10-32-19/h3-5,8-9,11,14-15,19H,6-7,10,24H2,1-2H3,(H,27,31)/t14-,15-,19+/m1/s1
InChIKeySTJCSOJLVVLWDS-CLCXKQKWSA-N
XLogP3.20
TPSA112.88 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.55
LogP ≤ 53.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze N-[5-[(2S,5R,6S)-5-amino-6-fluorooxepan-2-yl]-1-methylpyrazol-4-yl]-2-(1-methylindazol-4-yl)-1,3-thiazole-4-carboxamide with MolForge

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Related Compounds

5-amino-N-[5-[(1S,4S,5S)-4-amino-8-oxabicyclo[3.2.1]octan-1-yl]-1-methylpyrazol-4-yl]-2-(2,6-difluorophenyl)-1,3-thiazole-4-carboxamide
CID 86713879
5-amino-N-[5-[(1R,4R,5R)-4-amino-8-oxabicyclo[3.2.1]octan-1-yl]-1-methylpyrazol-4-yl]-2-(2,6-difluorophenyl)-1,3-thiazole-4-carboxamide
CID 90072314
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-[(2R,4R,5S,6R)-4-amino-5-hydroxy-5,6-dimethyloxan-2-yl]-1-methylpyrazol-4-yl]-2-(2,6-difluorophenyl)-1,3-thiazole-4-carboxamide
CID 90072542
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-2-yl)thiazole-4-carboxamide
CID 73437701
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
N-(5-((2S,5R,6S)-5-amino-6-fluorooxepan-2-yl)-1-methyl-1H-pyrazol-4-yl)-2-(1,5-dimethyl-1H-pyrazol-4-yl)thiazole-4-carboxamide
CID 73437704
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

Frequently Asked Questions

What is the IUPAC name of N-[5-[(2S,5R,6S)-5-amino-6-fluorooxepan-2-yl]-1-methylpyrazol-4-yl]-2-(1-methylindazol-4-yl)-1,3-thiazole-4-carboxamide?
The IUPAC name of N-[5-[(2S,5R,6S)-5-amino-6-fluorooxepan-2-yl]-1-methylpyrazol-4-yl]-2-(1-methylindazol-4-yl)-1,3-thiazole-4-carboxamide (CID 90072880) is N-[5-[(2S,5R,6S)-5-amino-6-fluorooxepan-2-yl]-1-methylpyrazol-4-yl]-2-(1-methylindazol-4-yl)-1,3-thiazole-4-carboxamide.
What is the SMILES notation for N-[5-[(2S,5R,6S)-5-amino-6-fluorooxepan-2-yl]-1-methylpyrazol-4-yl]-2-(1-methylindazol-4-yl)-1,3-thiazole-4-carboxamide?
The canonical SMILES for N-[5-[(2S,5R,6S)-5-amino-6-fluorooxepan-2-yl]-1-methylpyrazol-4-yl]-2-(1-methylindazol-4-yl)-1,3-thiazole-4-carboxamide is Cn1ncc(NC(=O)c2csc(-c3cccc4c3cnn4C)n2)c1[C@@H]1CC[C@@H](N)[C@H](F)CO1.
What is the InChIKey of N-[5-[(2S,5R,6S)-5-amino-6-fluorooxepan-2-yl]-1-methylpyrazol-4-yl]-2-(1-methylindazol-4-yl)-1,3-thiazole-4-carboxamide?
The InChIKey is STJCSOJLVVLWDS-CLCXKQKWSA-N. The full InChI is InChI=1S/C22H24FN7O2S/c1-29-18-5-3-4-12(13(18)8-25-29)22-28-17(11-33-22)21(31)27-16-9-26-30(2)20(16)19-7-6-15(24)14(23)10-32-19/h3-5,8-9,11,14-15,19H,6-7,10,24H2,1-2H3,(H,27,31)/t14-,15-,19+/m1/s1.
What are the key properties of N-[5-[(2S,5R,6S)-5-amino-6-fluorooxepan-2-yl]-1-methylpyrazol-4-yl]-2-(1-methylindazol-4-yl)-1,3-thiazole-4-carboxamide?
N-[5-[(2S,5R,6S)-5-amino-6-fluorooxepan-2-yl]-1-methylpyrazol-4-yl]-2-(1-methylindazol-4-yl)-1,3-thiazole-4-carboxamide has a molecular weight of 469.55 g/mol, XLogP of 3.20, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[(2S,5R,6S)-5-amino-6-fluorooxepan-2-yl]-1-methylpyrazol-4-yl]-2-(1-methylindazol-4-yl)-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 90072880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).