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

C21H26FN7O2S — CID 90072744

IUPACN-[5-[(2S,5R,6S)-5-amino-6-fluorooxepan-2-yl]-1-methylpyrazol-4-yl]-2-[6-(dimethylamino)-3-pyridinyl]-1,3-thiazole-4-carboxamide
SMILESCN(C)c1ccc(-c2nc(C(=O)Nc3cnn(C)c3[C@@H]3CC[C@@H](N)[C@H](F)CO3)cs2)cn1
InChIInChI=1S/C21H26FN7O2S/c1-28(2)18-7-4-12(8-24-18)21-27-16(11-32-21)20(30)26-15-9-25-29(3)19(15)17-6-5-14(23)13(22)10-31-17/h4,7-9,11,13-14,17H,5-6,10,23H2,1-3H3,(H,26,30)/t13-,14-,17+/m1/s1
InChIKeyQQXIXLGSMHWJSM-CPUCHLNUSA-N
MW459.55 g/mol
LogP2.77
Rot. Bonds5

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

N-[5-[(2S,5R,6S)-5-amino-6-fluorooxepan-2-yl]-1-methylpyrazol-4-yl]-2-[6-(dimethylamino)-3-pyridinyl]-1,3-thiazole-4-carboxamide (PubChem CID 90072744) has the molecular formula C21H26FN7O2S and a molecular weight of 459.55 g/mol. Its IUPAC name is N-[5-[(2S,5R,6S)-5-amino-6-fluorooxepan-2-yl]-1-methylpyrazol-4-yl]-2-[6-(dimethylamino)-3-pyridinyl]-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound NameN-[5-[(2S,5R,6S)-5-amino-6-fluorooxepan-2-yl]-1-methylpyrazol-4-yl]-2-[6-(dimethylamino)-3-pyridinyl]-1,3-thiazole-4-carboxamide
PubChem CID90072744
Molecular FormulaC21H26FN7O2S
Molecular Weight459.55 g/mol
Exact Mass459.19
IUPAC NameN-[5-[(2S,5R,6S)-5-amino-6-fluorooxepan-2-yl]-1-methylpyrazol-4-yl]-2-[6-(dimethylamino)-3-pyridinyl]-1,3-thiazole-4-carboxamide
SMILESCN(C)c1ccc(-c2nc(C(=O)Nc3cnn(C)c3[C@@H]3CC[C@@H](N)[C@H](F)CO3)cs2)cn1
InChIInChI=1S/C21H26FN7O2S/c1-28(2)18-7-4-12(8-24-18)21-27-16(11-32-21)20(30)26-15-9-25-29(3)19(15)17-6-5-14(23)13(22)10-31-17/h4,7-9,11,13-14,17H,5-6,10,23H2,1-3H3,(H,26,30)/t13-,14-,17+/m1/s1
InChIKeyQQXIXLGSMHWJSM-CPUCHLNUSA-N
XLogP2.77
TPSA111.19 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.55
LogP ≤ 52.77
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-[6-(dimethylamino)-3-pyridinyl]-1,3-thiazole-4-carboxamide with MolForge

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Related Compounds

N-[5-[(2S,5R,6S)-5-amino-6-fluorooxepan-2-yl]-1-methylpyrazol-4-yl]-2-(1H-pyrazol-5-yl)-1,3-thiazole-4-carboxamide
CID 90072520
N-[5-[(2S,5R,6R)-5-amino-6-fluorooxepan-2-yl]-1-methylpyrazol-4-yl]-2-(3,5-dimethyl-1,2-oxazol-4-yl)-1,3-thiazole-4-carboxamide
CID 86713901
N-[5-[(2S,5R,6S)-5-amino-6-fluorooxepan-2-yl]-1-methylpyrazol-4-yl]-2-imidazo[1,2-a]pyrazin-6-yl-1,3-thiazole-4-carboxamide
CID 118385206
N-[5-[(2S,5R,6S)-5-amino-6-fluorooxepan-2-yl]-1-methylpyrazol-4-yl]-2-(5-cyclopropyl-2-fluorophenyl)-1,3-thiazole-4-carboxamide
CID 90072761
N-[5-[(2S,5R,6S)-5-amino-6-fluorooxepan-2-yl]-1-methylpyrazol-4-yl]-2-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-yl)-1,3-thiazole-4-carboxamide
CID 118385175
N-[5-[(2S,5R,6S)-5-amino-6-fluorooxepan-2-yl]-1-methylpyrazol-4-yl]-2-(5-chloro-2-fluoro-4-methoxyphenyl)-1,3-thiazole-4-carboxamide
CID 118385176
N-[5-[(2S,5R,6S)-5-amino-6-fluorooxepan-2-yl]-1-methylpyrazol-4-yl]-2-[2,6-difluoro-4-(oxolan-3-yl)phenyl]-1,3-thiazole-4-carboxamide
CID 73438360
N-[5-[(2S,5R,6S)-5-amino-6-fluorooxepan-2-yl]-1-methylpyrazol-4-yl]-2-[3-(difluoromethyl)-2-fluoro-6-methoxyphenyl]-1,3-thiazole-4-carboxamide
CID 90072362
N-[5-[(5R)-5-aminooxepan-2-yl]-1-methylpyrazol-4-yl]-2-pyrazin-2-yl-1,3-thiazole-4-carboxamide
CID 146243195
N-[5-[(2S,5R,6S)-5-amino-6-fluorooxepan-2-yl]-1-methylpyrazol-4-yl]-6-[2,6-difluoro-4-(2-methoxyethoxy)phenyl]-5-fluoropyridine-2-carboxamide
CID 73437751
N-[5-[(2S,5R,6S)-5-amino-6-fluorooxepan-2-yl]-1-methylpyrazol-3-yl]-2-(2,6-difluorophenyl)-1,3-thiazole-4-carboxamide
CID 154244464
5-amino-N-[5-[(2S,5R,6R)-5-amino-6-fluorooxepan-2-yl]-1-methylpyrazol-4-yl]-2-(1-propan-2-ylpyrazol-4-yl)-1,3-thiazole-4-carboxamide
CID 86713911

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-[6-(dimethylamino)-3-pyridinyl]-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-[6-(dimethylamino)-3-pyridinyl]-1,3-thiazole-4-carboxamide (CID 90072744) is N-[5-[(2S,5R,6S)-5-amino-6-fluorooxepan-2-yl]-1-methylpyrazol-4-yl]-2-[6-(dimethylamino)-3-pyridinyl]-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-[6-(dimethylamino)-3-pyridinyl]-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-[6-(dimethylamino)-3-pyridinyl]-1,3-thiazole-4-carboxamide is CN(C)c1ccc(-c2nc(C(=O)Nc3cnn(C)c3[C@@H]3CC[C@@H](N)[C@H](F)CO3)cs2)cn1.
What is the InChIKey of N-[5-[(2S,5R,6S)-5-amino-6-fluorooxepan-2-yl]-1-methylpyrazol-4-yl]-2-[6-(dimethylamino)-3-pyridinyl]-1,3-thiazole-4-carboxamide?
The InChIKey is QQXIXLGSMHWJSM-CPUCHLNUSA-N. The full InChI is InChI=1S/C21H26FN7O2S/c1-28(2)18-7-4-12(8-24-18)21-27-16(11-32-21)20(30)26-15-9-25-29(3)19(15)17-6-5-14(23)13(22)10-31-17/h4,7-9,11,13-14,17H,5-6,10,23H2,1-3H3,(H,26,30)/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-[6-(dimethylamino)-3-pyridinyl]-1,3-thiazole-4-carboxamide?
N-[5-[(2S,5R,6S)-5-amino-6-fluorooxepan-2-yl]-1-methylpyrazol-4-yl]-2-[6-(dimethylamino)-3-pyridinyl]-1,3-thiazole-4-carboxamide has a molecular weight of 459.55 g/mol, XLogP of 2.77, 5 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-[6-(dimethylamino)-3-pyridinyl]-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 90072744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).