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

C20H21F2N5O2S — CID 86713946

IUPACN-[5-[(2S,5R,6R)-5-amino-6-fluorooxepan-2-yl]-1-methylpyrazol-4-yl]-2-(2-fluorophenyl)-1,3-thiazole-4-carboxamide
SMILESCn1ncc(NC(=O)c2csc(-c3ccccc3F)n2)c1[C@@H]1CC[C@@H](N)[C@@H](F)CO1
InChIInChI=1S/C20H21F2N5O2S/c1-27-18(17-7-6-14(23)13(22)9-29-17)15(8-24-27)25-19(28)16-10-30-20(26-16)11-4-2-3-5-12(11)21/h2-5,8,10,13-14,17H,6-7,9,23H2,1H3,(H,25,28)/t13-,14+,17-/m0/s1
InChIKeyBHVNVQZCRDWTBP-VBQJREDUSA-N
MW433.48 g/mol
LogP3.45
Rot. Bonds4

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

N-[5-[(2S,5R,6R)-5-amino-6-fluorooxepan-2-yl]-1-methylpyrazol-4-yl]-2-(2-fluorophenyl)-1,3-thiazole-4-carboxamide (PubChem CID 86713946) has the molecular formula C20H21F2N5O2S and a molecular weight of 433.48 g/mol. Its IUPAC name is N-[5-[(2S,5R,6R)-5-amino-6-fluorooxepan-2-yl]-1-methylpyrazol-4-yl]-2-(2-fluorophenyl)-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound NameN-[5-[(2S,5R,6R)-5-amino-6-fluorooxepan-2-yl]-1-methylpyrazol-4-yl]-2-(2-fluorophenyl)-1,3-thiazole-4-carboxamide
PubChem CID86713946
Molecular FormulaC20H21F2N5O2S
Molecular Weight433.48 g/mol
Exact Mass433.14
IUPAC NameN-[5-[(2S,5R,6R)-5-amino-6-fluorooxepan-2-yl]-1-methylpyrazol-4-yl]-2-(2-fluorophenyl)-1,3-thiazole-4-carboxamide
SMILESCn1ncc(NC(=O)c2csc(-c3ccccc3F)n2)c1[C@@H]1CC[C@@H](N)[C@@H](F)CO1
InChIInChI=1S/C20H21F2N5O2S/c1-27-18(17-7-6-14(23)13(22)9-29-17)15(8-24-27)25-19(28)16-10-30-20(26-16)11-4-2-3-5-12(11)21/h2-5,8,10,13-14,17H,6-7,9,23H2,1H3,(H,25,28)/t13-,14+,17-/m0/s1
InChIKeyBHVNVQZCRDWTBP-VBQJREDUSA-N
XLogP3.45
TPSA95.06 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.48
LogP ≤ 53.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[5-[(2S,5R,6R)-5-amino-6-fluorooxepan-2-yl]-1-methylpyrazol-4-yl]-2-(2-fluorophenyl)-1,3-thiazole-4-carboxamide?
The IUPAC name of N-[5-[(2S,5R,6R)-5-amino-6-fluorooxepan-2-yl]-1-methylpyrazol-4-yl]-2-(2-fluorophenyl)-1,3-thiazole-4-carboxamide (CID 86713946) is N-[5-[(2S,5R,6R)-5-amino-6-fluorooxepan-2-yl]-1-methylpyrazol-4-yl]-2-(2-fluorophenyl)-1,3-thiazole-4-carboxamide.
What is the SMILES notation for N-[5-[(2S,5R,6R)-5-amino-6-fluorooxepan-2-yl]-1-methylpyrazol-4-yl]-2-(2-fluorophenyl)-1,3-thiazole-4-carboxamide?
The canonical SMILES for N-[5-[(2S,5R,6R)-5-amino-6-fluorooxepan-2-yl]-1-methylpyrazol-4-yl]-2-(2-fluorophenyl)-1,3-thiazole-4-carboxamide is Cn1ncc(NC(=O)c2csc(-c3ccccc3F)n2)c1[C@@H]1CC[C@@H](N)[C@@H](F)CO1.
What is the InChIKey of N-[5-[(2S,5R,6R)-5-amino-6-fluorooxepan-2-yl]-1-methylpyrazol-4-yl]-2-(2-fluorophenyl)-1,3-thiazole-4-carboxamide?
The InChIKey is BHVNVQZCRDWTBP-VBQJREDUSA-N. The full InChI is InChI=1S/C20H21F2N5O2S/c1-27-18(17-7-6-14(23)13(22)9-29-17)15(8-24-27)25-19(28)16-10-30-20(26-16)11-4-2-3-5-12(11)21/h2-5,8,10,13-14,17H,6-7,9,23H2,1H3,(H,25,28)/t13-,14+,17-/m0/s1.
What are the key properties of N-[5-[(2S,5R,6R)-5-amino-6-fluorooxepan-2-yl]-1-methylpyrazol-4-yl]-2-(2-fluorophenyl)-1,3-thiazole-4-carboxamide?
N-[5-[(2S,5R,6R)-5-amino-6-fluorooxepan-2-yl]-1-methylpyrazol-4-yl]-2-(2-fluorophenyl)-1,3-thiazole-4-carboxamide has a molecular weight of 433.48 g/mol, XLogP of 3.45, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[(2S,5R,6R)-5-amino-6-fluorooxepan-2-yl]-1-methylpyrazol-4-yl]-2-(2-fluorophenyl)-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 86713946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).