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

C17H20FN7O2S — CID 90072875

IUPACN-[5-[(2S,5R,6S)-5-amino-6-fluorooxepan-2-yl]-1-methylpyrazol-4-yl]-2-pyrazol-1-yl-1,3-thiazole-4-carboxamide
SMILESCn1ncc(NC(=O)c2csc(-n3cccn3)n2)c1[C@@H]1CC[C@@H](N)[C@H](F)CO1
InChIInChI=1S/C17H20FN7O2S/c1-24-15(14-4-3-11(19)10(18)8-27-14)12(7-21-24)22-16(26)13-9-28-17(23-13)25-6-2-5-20-25/h2,5-7,9-11,14H,3-4,8,19H2,1H3,(H,22,26)/t10-,11-,14+/m1/s1
InChIKeyYMJSQBYEODIUPQ-GYSYKLTISA-N
MW405.46 g/mol
LogP1.83
Rot. Bonds4

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

N-[5-[(2S,5R,6S)-5-amino-6-fluorooxepan-2-yl]-1-methylpyrazol-4-yl]-2-pyrazol-1-yl-1,3-thiazole-4-carboxamide (PubChem CID 90072875) has the molecular formula C17H20FN7O2S and a molecular weight of 405.46 g/mol. Its IUPAC name is N-[5-[(2S,5R,6S)-5-amino-6-fluorooxepan-2-yl]-1-methylpyrazol-4-yl]-2-pyrazol-1-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-pyrazol-1-yl-1,3-thiazole-4-carboxamide
PubChem CID90072875
Molecular FormulaC17H20FN7O2S
Molecular Weight405.46 g/mol
Exact Mass405.14
IUPAC NameN-[5-[(2S,5R,6S)-5-amino-6-fluorooxepan-2-yl]-1-methylpyrazol-4-yl]-2-pyrazol-1-yl-1,3-thiazole-4-carboxamide
SMILESCn1ncc(NC(=O)c2csc(-n3cccn3)n2)c1[C@@H]1CC[C@@H](N)[C@H](F)CO1
InChIInChI=1S/C17H20FN7O2S/c1-24-15(14-4-3-11(19)10(18)8-27-14)12(7-21-24)22-16(26)13-9-28-17(23-13)25-6-2-5-20-25/h2,5-7,9-11,14H,3-4,8,19H2,1H3,(H,22,26)/t10-,11-,14+/m1/s1
InChIKeyYMJSQBYEODIUPQ-GYSYKLTISA-N
XLogP1.83
TPSA112.88 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.46
LogP ≤ 51.83
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-pyrazol-1-yl-1,3-thiazole-4-carboxamide with MolForge

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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-pyrazol-1-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-pyrazol-1-yl-1,3-thiazole-4-carboxamide (CID 90072875) is N-[5-[(2S,5R,6S)-5-amino-6-fluorooxepan-2-yl]-1-methylpyrazol-4-yl]-2-pyrazol-1-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-pyrazol-1-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-pyrazol-1-yl-1,3-thiazole-4-carboxamide is Cn1ncc(NC(=O)c2csc(-n3cccn3)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-pyrazol-1-yl-1,3-thiazole-4-carboxamide?
The InChIKey is YMJSQBYEODIUPQ-GYSYKLTISA-N. The full InChI is InChI=1S/C17H20FN7O2S/c1-24-15(14-4-3-11(19)10(18)8-27-14)12(7-21-24)22-16(26)13-9-28-17(23-13)25-6-2-5-20-25/h2,5-7,9-11,14H,3-4,8,19H2,1H3,(H,22,26)/t10-,11-,14+/m1/s1.
What are the key properties of N-[5-[(2S,5R,6S)-5-amino-6-fluorooxepan-2-yl]-1-methylpyrazol-4-yl]-2-pyrazol-1-yl-1,3-thiazole-4-carboxamide?
N-[5-[(2S,5R,6S)-5-amino-6-fluorooxepan-2-yl]-1-methylpyrazol-4-yl]-2-pyrazol-1-yl-1,3-thiazole-4-carboxamide has a molecular weight of 405.46 g/mol, XLogP of 1.83, 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-pyrazol-1-yl-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 90072875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).