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

C21H23F2N5O2S — CID 73437700

IUPACN-[5-[(2S,5R,6S)-5-amino-6-fluorooxepan-2-yl]-1-methylpyrazol-4-yl]-2-(2-fluoro-5-methylphenyl)-1,3-thiazole-4-carboxamide
SMILESCc1ccc(F)c(-c2nc(C(=O)Nc3cnn(C)c3[C@@H]3CC[C@@H](N)[C@H](F)CO3)cs2)c1
InChIInChI=1S/C21H23F2N5O2S/c1-11-3-4-13(22)12(7-11)21-27-17(10-31-21)20(29)26-16-8-25-28(2)19(16)18-6-5-15(24)14(23)9-30-18/h3-4,7-8,10,14-15,18H,5-6,9,24H2,1-2H3,(H,26,29)/t14-,15-,18+/m1/s1
InChIKeyGVFHAMTUCCAPNZ-RKVPGOIHSA-N
MW447.51 g/mol
LogP3.76
Rot. Bonds4

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

N-[5-[(2S,5R,6S)-5-amino-6-fluorooxepan-2-yl]-1-methylpyrazol-4-yl]-2-(2-fluoro-5-methylphenyl)-1,3-thiazole-4-carboxamide (PubChem CID 73437700) has the molecular formula C21H23F2N5O2S and a molecular weight of 447.51 g/mol. Its IUPAC name is N-[5-[(2S,5R,6S)-5-amino-6-fluorooxepan-2-yl]-1-methylpyrazol-4-yl]-2-(2-fluoro-5-methylphenyl)-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound NameN-[5-[(2S,5R,6S)-5-amino-6-fluorooxepan-2-yl]-1-methylpyrazol-4-yl]-2-(2-fluoro-5-methylphenyl)-1,3-thiazole-4-carboxamide
PubChem CID73437700
Molecular FormulaC21H23F2N5O2S
Molecular Weight447.51 g/mol
Exact Mass447.15
IUPAC NameN-[5-[(2S,5R,6S)-5-amino-6-fluorooxepan-2-yl]-1-methylpyrazol-4-yl]-2-(2-fluoro-5-methylphenyl)-1,3-thiazole-4-carboxamide
SMILESCc1ccc(F)c(-c2nc(C(=O)Nc3cnn(C)c3[C@@H]3CC[C@@H](N)[C@H](F)CO3)cs2)c1
InChIInChI=1S/C21H23F2N5O2S/c1-11-3-4-13(22)12(7-11)21-27-17(10-31-21)20(29)26-16-8-25-28(2)19(16)18-6-5-15(24)14(23)9-30-18/h3-4,7-8,10,14-15,18H,5-6,9,24H2,1-2H3,(H,26,29)/t14-,15-,18+/m1/s1
InChIKeyGVFHAMTUCCAPNZ-RKVPGOIHSA-N
XLogP3.76
TPSA95.06 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.51
LogP ≤ 53.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze N-[5-[(2S,5R,6S)-5-amino-6-fluorooxepan-2-yl]-1-methylpyrazol-4-yl]-2-(2-fluoro-5-methylphenyl)-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-(2-fluoro-5-methylphenyl)-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-(2-fluoro-5-methylphenyl)-1,3-thiazole-4-carboxamide (CID 73437700) is N-[5-[(2S,5R,6S)-5-amino-6-fluorooxepan-2-yl]-1-methylpyrazol-4-yl]-2-(2-fluoro-5-methylphenyl)-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-(2-fluoro-5-methylphenyl)-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-(2-fluoro-5-methylphenyl)-1,3-thiazole-4-carboxamide is Cc1ccc(F)c(-c2nc(C(=O)Nc3cnn(C)c3[C@@H]3CC[C@@H](N)[C@H](F)CO3)cs2)c1.
What is the InChIKey of N-[5-[(2S,5R,6S)-5-amino-6-fluorooxepan-2-yl]-1-methylpyrazol-4-yl]-2-(2-fluoro-5-methylphenyl)-1,3-thiazole-4-carboxamide?
The InChIKey is GVFHAMTUCCAPNZ-RKVPGOIHSA-N. The full InChI is InChI=1S/C21H23F2N5O2S/c1-11-3-4-13(22)12(7-11)21-27-17(10-31-21)20(29)26-16-8-25-28(2)19(16)18-6-5-15(24)14(23)9-30-18/h3-4,7-8,10,14-15,18H,5-6,9,24H2,1-2H3,(H,26,29)/t14-,15-,18+/m1/s1.
What are the key properties of N-[5-[(2S,5R,6S)-5-amino-6-fluorooxepan-2-yl]-1-methylpyrazol-4-yl]-2-(2-fluoro-5-methylphenyl)-1,3-thiazole-4-carboxamide?
N-[5-[(2S,5R,6S)-5-amino-6-fluorooxepan-2-yl]-1-methylpyrazol-4-yl]-2-(2-fluoro-5-methylphenyl)-1,3-thiazole-4-carboxamide has a molecular weight of 447.51 g/mol, XLogP of 3.76, 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,6S)-5-amino-6-fluorooxepan-2-yl]-1-methylpyrazol-4-yl]-2-(2-fluoro-5-methylphenyl)-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 73437700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).