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

C20H20F3N5O2S — CID 154244464

IUPACN-[5-[(2S,5R,6S)-5-amino-6-fluorooxepan-2-yl]-1-methylpyrazol-3-yl]-2-(2,6-difluorophenyl)-1,3-thiazole-4-carboxamide
SMILESCn1nc(NC(=O)c2csc(-c3c(F)cccc3F)n2)cc1[C@@H]1CC[C@@H](N)[C@H](F)CO1
InChIInChI=1S/C20H20F3N5O2S/c1-28-15(16-6-5-13(24)12(23)8-30-16)7-17(27-28)26-19(29)14-9-31-20(25-14)18-10(21)3-2-4-11(18)22/h2-4,7,9,12-13,16H,5-6,8,24H2,1H3,(H,26,27,29)/t12-,13-,16+/m1/s1
InChIKeyRRMYUVKFKBPKEI-IOASZLSFSA-N
MW451.47 g/mol
LogP3.59
Rot. Bonds4

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

N-[5-[(2S,5R,6S)-5-amino-6-fluorooxepan-2-yl]-1-methylpyrazol-3-yl]-2-(2,6-difluorophenyl)-1,3-thiazole-4-carboxamide (PubChem CID 154244464) 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-3-yl]-2-(2,6-difluorophenyl)-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound NameN-[5-[(2S,5R,6S)-5-amino-6-fluorooxepan-2-yl]-1-methylpyrazol-3-yl]-2-(2,6-difluorophenyl)-1,3-thiazole-4-carboxamide
PubChem CID154244464
Molecular FormulaC20H20F3N5O2S
Molecular Weight451.47 g/mol
Exact Mass451.13
IUPAC NameN-[5-[(2S,5R,6S)-5-amino-6-fluorooxepan-2-yl]-1-methylpyrazol-3-yl]-2-(2,6-difluorophenyl)-1,3-thiazole-4-carboxamide
SMILESCn1nc(NC(=O)c2csc(-c3c(F)cccc3F)n2)cc1[C@@H]1CC[C@@H](N)[C@H](F)CO1
InChIInChI=1S/C20H20F3N5O2S/c1-28-15(16-6-5-13(24)12(23)8-30-16)7-17(27-28)26-19(29)14-9-31-20(25-14)18-10(21)3-2-4-11(18)22/h2-4,7,9,12-13,16H,5-6,8,24H2,1H3,(H,26,27,29)/t12-,13-,16+/m1/s1
InChIKeyRRMYUVKFKBPKEI-IOASZLSFSA-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-3-yl]-2-(2,6-difluorophenyl)-1,3-thiazole-4-carboxamide with MolForge

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Related Compounds

N-[3-[(2S,5R,6S)-5-amino-6-fluorooxepan-2-yl]-5-methyl-1H-pyrazol-4-yl]-2-(2-fluoro-6-hydroxyphenyl)-1,3-thiazole-4-carboxamide
CID 136934024
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,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-(5-cyclopropyl-2-fluorophenyl)-1,3-thiazole-4-carboxamide
CID 90072761
2-[5-[(2R,5S,6R)-5-amino-6-fluorooxepan-2-yl]-1H-pyrazol-4-yl]-1-[2-(2,6-difluorophenyl)-1,3-thiazol-4-yl]ethanone
CID 147064321
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-[3-[(2S,5R,6S,7S)-5-amino-6-fluoro-7-methyloxepan-2-yl]-5-methyl-1H-pyrazol-4-yl]-2-(2,6-difluorophenyl)-1,3-thiazole-4-carboxamide
CID 118385140
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-[1-cyclopropyl-5-[(2R,6R)-6-fluorooxepan-2-yl]pyrazol-4-yl]-2-(2,6-difluorophenyl)-1,3-thiazole-4-carboxamide
CID 144923525
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-[(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
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

Frequently Asked Questions

What is the IUPAC name of N-[5-[(2S,5R,6S)-5-amino-6-fluorooxepan-2-yl]-1-methylpyrazol-3-yl]-2-(2,6-difluorophenyl)-1,3-thiazole-4-carboxamide?
The IUPAC name of 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) is N-[5-[(2S,5R,6S)-5-amino-6-fluorooxepan-2-yl]-1-methylpyrazol-3-yl]-2-(2,6-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-3-yl]-2-(2,6-difluorophenyl)-1,3-thiazole-4-carboxamide?
The canonical SMILES for N-[5-[(2S,5R,6S)-5-amino-6-fluorooxepan-2-yl]-1-methylpyrazol-3-yl]-2-(2,6-difluorophenyl)-1,3-thiazole-4-carboxamide is Cn1nc(NC(=O)c2csc(-c3c(F)cccc3F)n2)cc1[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-3-yl]-2-(2,6-difluorophenyl)-1,3-thiazole-4-carboxamide?
The InChIKey is RRMYUVKFKBPKEI-IOASZLSFSA-N. The full InChI is InChI=1S/C20H20F3N5O2S/c1-28-15(16-6-5-13(24)12(23)8-30-16)7-17(27-28)26-19(29)14-9-31-20(25-14)18-10(21)3-2-4-11(18)22/h2-4,7,9,12-13,16H,5-6,8,24H2,1H3,(H,26,27,29)/t12-,13-,16+/m1/s1.
What are the key properties of N-[5-[(2S,5R,6S)-5-amino-6-fluorooxepan-2-yl]-1-methylpyrazol-3-yl]-2-(2,6-difluorophenyl)-1,3-thiazole-4-carboxamide?
N-[5-[(2S,5R,6S)-5-amino-6-fluorooxepan-2-yl]-1-methylpyrazol-3-yl]-2-(2,6-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-3-yl]-2-(2,6-difluorophenyl)-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 154244464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).