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

C21H22ClF2N5O3S — CID 118385176

IUPACN-[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
SMILESCOc1cc(F)c(-c2nc(C(=O)Nc3cnn(C)c3[C@@H]3CC[C@@H](N)[C@H](F)CO3)cs2)cc1Cl
InChIInChI=1S/C21H22ClF2N5O3S/c1-29-19(17-4-3-14(25)13(24)8-32-17)15(7-26-29)27-20(30)16-9-33-21(28-16)10-5-11(22)18(31-2)6-12(10)23/h5-7,9,13-14,17H,3-4,8,25H2,1-2H3,(H,27,30)/t13-,14-,17+/m1/s1
InChIKeyGEGKNJURHMXLME-CPUCHLNUSA-N
MW497.96 g/mol
LogP4.11
Rot. Bonds5

About 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

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 (PubChem CID 118385176) has the molecular formula C21H22ClF2N5O3S and a molecular weight of 497.96 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[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
PubChem CID118385176
Molecular FormulaC21H22ClF2N5O3S
Molecular Weight497.96 g/mol
Exact Mass497.11
IUPAC NameN-[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
SMILESCOc1cc(F)c(-c2nc(C(=O)Nc3cnn(C)c3[C@@H]3CC[C@@H](N)[C@H](F)CO3)cs2)cc1Cl
InChIInChI=1S/C21H22ClF2N5O3S/c1-29-19(17-4-3-14(25)13(24)8-32-17)15(7-26-29)27-20(30)16-9-33-21(28-16)10-5-11(22)18(31-2)6-12(10)23/h5-7,9,13-14,17H,3-4,8,25H2,1-2H3,(H,27,30)/t13-,14-,17+/m1/s1
InChIKeyGEGKNJURHMXLME-CPUCHLNUSA-N
XLogP4.11
TPSA104.29 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.96
LogP ≤ 54.11
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-(5-chloro-2-fluoro-4-methoxyphenyl)-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-(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-[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-[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-(1H-pyrazol-5-yl)-1,3-thiazole-4-carboxamide
CID 90072520
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-(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-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]-6-[2,6-difluoro-4-(2-methoxyethoxy)phenyl]-5-fluoropyridine-2-carboxamide
CID 73437751
5-amino-N-[5-[(2S,5R,6S)-5-amino-6-fluorooxepan-2-yl]-1-methylpyrazol-4-yl]-2-(3-chloro-2-fluorophenyl)-1,3-thiazole-4-carboxamide
CID 86713965
5-amino-N-[5-(5-amino-6-fluorooxepan-2-yl)-1-methylpyrazol-4-yl]-2-(2,3,5-trifluorophenyl)-1,3-thiazole-4-carboxamide
CID 123411172
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

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-(5-chloro-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-(5-chloro-2-fluoro-4-methoxyphenyl)-1,3-thiazole-4-carboxamide (CID 118385176) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1cc(F)c(-c2nc(C(=O)Nc3cnn(C)c3[C@@H]3CC[C@@H](N)[C@H](F)CO3)cs2)cc1Cl.
What is the InChIKey of 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?
The InChIKey is GEGKNJURHMXLME-CPUCHLNUSA-N. The full InChI is InChI=1S/C21H22ClF2N5O3S/c1-29-19(17-4-3-14(25)13(24)8-32-17)15(7-26-29)27-20(30)16-9-33-21(28-16)10-5-11(22)18(31-2)6-12(10)23/h5-7,9,13-14,17H,3-4,8,25H2,1-2H3,(H,27,30)/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-(5-chloro-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-(5-chloro-2-fluoro-4-methoxyphenyl)-1,3-thiazole-4-carboxamide has a molecular weight of 497.96 g/mol, XLogP of 4.11, 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-(5-chloro-2-fluoro-4-methoxyphenyl)-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 118385176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).