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

C20H20F3N5O2S — CID 86713940

IUPACN-[5-[(2S,5R,6S)-5-amino-6-fluorooxepan-2-yl]-1-methylpyrazol-4-yl]-2-(2,5-difluorophenyl)-1,3-thiazole-4-carboxamide
SMILESCn1ncc(NC(=O)c2csc(-c3cc(F)ccc3F)n2)c1[C@@H]1CC[C@@H](N)[C@H](F)CO1
InChIInChI=1S/C20H20F3N5O2S/c1-28-18(17-5-4-14(24)13(23)8-30-17)15(7-25-28)26-19(29)16-9-31-20(27-16)11-6-10(21)2-3-12(11)22/h2-3,6-7,9,13-14,17H,4-5,8,24H2,1H3,(H,26,29)/t13-,14-,17+/m1/s1
InChIKeyHAHBDEQYMCKSJK-CPUCHLNUSA-N
MW451.47 g/mol
LogP3.59
Rot. Bonds4

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

N-[5-[(2S,5R,6S)-5-amino-6-fluorooxepan-2-yl]-1-methylpyrazol-4-yl]-2-(2,5-difluorophenyl)-1,3-thiazole-4-carboxamide (PubChem CID 86713940) has the molecular formula C20H20F3N5O2S and a molecular weight of 451.47 g/mol. Its IUPAC name is N-[5-[(2S,5R,6S)-5-amino-6-fluorooxepan-2-yl]-1-methylpyrazol-4-yl]-2-(2,5-difluorophenyl)-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound NameN-[5-[(2S,5R,6S)-5-amino-6-fluorooxepan-2-yl]-1-methylpyrazol-4-yl]-2-(2,5-difluorophenyl)-1,3-thiazole-4-carboxamide
PubChem CID86713940
Molecular FormulaC20H20F3N5O2S
Molecular Weight451.47 g/mol
Exact Mass451.13
IUPAC NameN-[5-[(2S,5R,6S)-5-amino-6-fluorooxepan-2-yl]-1-methylpyrazol-4-yl]-2-(2,5-difluorophenyl)-1,3-thiazole-4-carboxamide
SMILESCn1ncc(NC(=O)c2csc(-c3cc(F)ccc3F)n2)c1[C@@H]1CC[C@@H](N)[C@H](F)CO1
InChIInChI=1S/C20H20F3N5O2S/c1-28-18(17-5-4-14(24)13(23)8-30-17)15(7-25-28)26-19(29)16-9-31-20(27-16)11-6-10(21)2-3-12(11)22/h2-3,6-7,9,13-14,17H,4-5,8,24H2,1H3,(H,26,29)/t13-,14-,17+/m1/s1
InChIKeyHAHBDEQYMCKSJK-CPUCHLNUSA-N
XLogP3.59
TPSA95.06 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.47
LogP ≤ 53.59
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-(2,5-difluorophenyl)-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-(2,5-difluorophenyl)-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-(2,5-difluorophenyl)-1,3-thiazole-4-carboxamide (CID 86713940) is N-[5-[(2S,5R,6S)-5-amino-6-fluorooxepan-2-yl]-1-methylpyrazol-4-yl]-2-(2,5-difluorophenyl)-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-(2,5-difluorophenyl)-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-(2,5-difluorophenyl)-1,3-thiazole-4-carboxamide is Cn1ncc(NC(=O)c2csc(-c3cc(F)ccc3F)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-(2,5-difluorophenyl)-1,3-thiazole-4-carboxamide?
The InChIKey is HAHBDEQYMCKSJK-CPUCHLNUSA-N. The full InChI is InChI=1S/C20H20F3N5O2S/c1-28-18(17-5-4-14(24)13(23)8-30-17)15(7-25-28)26-19(29)16-9-31-20(27-16)11-6-10(21)2-3-12(11)22/h2-3,6-7,9,13-14,17H,4-5,8,24H2,1H3,(H,26,29)/t13-,14-,17+/m1/s1.
What are the key properties of N-[5-[(2S,5R,6S)-5-amino-6-fluorooxepan-2-yl]-1-methylpyrazol-4-yl]-2-(2,5-difluorophenyl)-1,3-thiazole-4-carboxamide?
N-[5-[(2S,5R,6S)-5-amino-6-fluorooxepan-2-yl]-1-methylpyrazol-4-yl]-2-(2,5-difluorophenyl)-1,3-thiazole-4-carboxamide has a molecular weight of 451.47 g/mol, XLogP of 3.59, 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-(2,5-difluorophenyl)-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 86713940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).