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

C21H23F2N5O3S — CID 90072453

IUPACN-[5-[(2S,5R,6S)-5-amino-6-fluorooxepan-2-yl]-1-methylpyrazol-4-yl]-2-(2-fluoro-4-methoxyphenyl)-1,3-thiazole-4-carboxamide
SMILESCOc1ccc(-c2nc(C(=O)Nc3cnn(C)c3[C@@H]3CC[C@@H](N)[C@H](F)CO3)cs2)c(F)c1
InChIInChI=1S/C21H23F2N5O3S/c1-28-19(18-6-5-15(24)14(23)9-31-18)16(8-25-28)26-20(29)17-10-32-21(27-17)12-4-3-11(30-2)7-13(12)22/h3-4,7-8,10,14-15,18H,5-6,9,24H2,1-2H3,(H,26,29)/t14-,15-,18+/m1/s1
InChIKeyRGGCLQNTVGOKNT-RKVPGOIHSA-N
MW463.51 g/mol
LogP3.46
Rot. Bonds5

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

N-[5-[(2S,5R,6S)-5-amino-6-fluorooxepan-2-yl]-1-methylpyrazol-4-yl]-2-(2-fluoro-4-methoxyphenyl)-1,3-thiazole-4-carboxamide (PubChem CID 90072453) has the molecular formula C21H23F2N5O3S and a molecular weight of 463.51 g/mol. Its IUPAC name is N-[5-[(2S,5R,6S)-5-amino-6-fluorooxepan-2-yl]-1-methylpyrazol-4-yl]-2-(2-fluoro-4-methoxyphenyl)-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-4-methoxyphenyl)-1,3-thiazole-4-carboxamide
PubChem CID90072453
Molecular FormulaC21H23F2N5O3S
Molecular Weight463.51 g/mol
Exact Mass463.15
IUPAC NameN-[5-[(2S,5R,6S)-5-amino-6-fluorooxepan-2-yl]-1-methylpyrazol-4-yl]-2-(2-fluoro-4-methoxyphenyl)-1,3-thiazole-4-carboxamide
SMILESCOc1ccc(-c2nc(C(=O)Nc3cnn(C)c3[C@@H]3CC[C@@H](N)[C@H](F)CO3)cs2)c(F)c1
InChIInChI=1S/C21H23F2N5O3S/c1-28-19(18-6-5-15(24)14(23)9-31-18)16(8-25-28)26-20(29)17-10-32-21(27-17)12-4-3-11(30-2)7-13(12)22/h3-4,7-8,10,14-15,18H,5-6,9,24H2,1-2H3,(H,26,29)/t14-,15-,18+/m1/s1
InChIKeyRGGCLQNTVGOKNT-RKVPGOIHSA-N
XLogP3.46
TPSA104.29 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.51
LogP ≤ 53.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze N-[5-[(2S,5R,6S)-5-amino-6-fluorooxepan-2-yl]-1-methylpyrazol-4-yl]-2-(2-fluoro-4-methoxyphenyl)-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-4-methoxyphenyl)-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-4-methoxyphenyl)-1,3-thiazole-4-carboxamide (CID 90072453) is N-[5-[(2S,5R,6S)-5-amino-6-fluorooxepan-2-yl]-1-methylpyrazol-4-yl]-2-(2-fluoro-4-methoxyphenyl)-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-4-methoxyphenyl)-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-4-methoxyphenyl)-1,3-thiazole-4-carboxamide is COc1ccc(-c2nc(C(=O)Nc3cnn(C)c3[C@@H]3CC[C@@H](N)[C@H](F)CO3)cs2)c(F)c1.
What is the InChIKey of N-[5-[(2S,5R,6S)-5-amino-6-fluorooxepan-2-yl]-1-methylpyrazol-4-yl]-2-(2-fluoro-4-methoxyphenyl)-1,3-thiazole-4-carboxamide?
The InChIKey is RGGCLQNTVGOKNT-RKVPGOIHSA-N. The full InChI is InChI=1S/C21H23F2N5O3S/c1-28-19(18-6-5-15(24)14(23)9-31-18)16(8-25-28)26-20(29)17-10-32-21(27-17)12-4-3-11(30-2)7-13(12)22/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-4-methoxyphenyl)-1,3-thiazole-4-carboxamide?
N-[5-[(2S,5R,6S)-5-amino-6-fluorooxepan-2-yl]-1-methylpyrazol-4-yl]-2-(2-fluoro-4-methoxyphenyl)-1,3-thiazole-4-carboxamide has a molecular weight of 463.51 g/mol, XLogP of 3.46, 5 rotatable bonds, 2 hydrogen bond donors, and 8 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-4-methoxyphenyl)-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 90072453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).