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

C20H21ClF2N6O2S — CID 86713965

IUPAC5-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
SMILESCn1ncc(NC(=O)c2nc(-c3cccc(Cl)c3F)sc2N)c1[C@@H]1CC[C@@H](N)[C@H](F)CO1
InChIInChI=1S/C20H21ClF2N6O2S/c1-29-17(14-6-5-12(24)11(22)8-31-14)13(7-26-29)27-19(30)16-18(25)32-20(28-16)9-3-2-4-10(21)15(9)23/h2-4,7,11-12,14H,5-6,8,24-25H2,1H3,(H,27,30)/t11-,12-,14+/m1/s1
InChIKeyBXAXIWAXJXEWFW-BZPMIXESSA-N
MW482.94 g/mol
LogP3.69
Rot. Bonds4

About 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

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 (PubChem CID 86713965) has the molecular formula C20H21ClF2N6O2S and a molecular weight of 482.94 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name5-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
PubChem CID86713965
Molecular FormulaC20H21ClF2N6O2S
Molecular Weight482.94 g/mol
Exact Mass482.11
IUPAC Name5-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
SMILESCn1ncc(NC(=O)c2nc(-c3cccc(Cl)c3F)sc2N)c1[C@@H]1CC[C@@H](N)[C@H](F)CO1
InChIInChI=1S/C20H21ClF2N6O2S/c1-29-17(14-6-5-12(24)11(22)8-31-14)13(7-26-29)27-19(30)16-18(25)32-20(28-16)9-3-2-4-10(21)15(9)23/h2-4,7,11-12,14H,5-6,8,24-25H2,1H3,(H,27,30)/t11-,12-,14+/m1/s1
InChIKeyBXAXIWAXJXEWFW-BZPMIXESSA-N
XLogP3.69
TPSA121.08 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.94
LogP ≤ 53.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 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 with MolForge

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Related Compounds

5-amino-N-[5-[(2S,5R,6S)-5-amino-6-fluorooxepan-2-yl]-1-methylpyrazol-4-yl]-2-[2-fluoro-3-(trifluoromethyl)phenyl]-1,3-thiazole-4-carboxamide
CID 86713885
5-amino-N-[5-(5-amino-6-fluorooxepan-2-yl)-1-methylpyrazol-4-yl]-2-[2-(trifluoromethyl)phenyl]-1,3-thiazole-4-carboxamide
CID 123472887
5-amino-N-[5-[(2S,5R,6S)-5-amino-6-fluorooxepan-2-yl]-1-methylpyrazol-4-yl]-2-(2-fluoro-6-methylphenyl)-1,3-thiazole-4-carboxamide
CID 86713957
5-amino-N-[5-[(2S,5R,6R)-5-amino-6-fluorooxepan-2-yl]-1-methylpyrazol-4-yl]-2-(2-fluoro-6-methylphenyl)-1,3-thiazole-4-carboxamide
CID 86713928
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
5-amino-N-[5-(5-amino-6-methoxyoxepan-2-yl)-1-methylpyrazol-4-yl]-2-(2,3-difluorophenyl)-1,3-thiazole-4-carboxamide
CID 123715649
5-amino-N-[5-[(2S,5R,6R)-5-amino-6-fluorooxepan-2-yl]-1-methylpyrazol-4-yl]-2-[1-methyl-5-(trifluoromethyl)pyrazol-4-yl]-1,3-thiazole-4-carboxamide
CID 122435187
5-amino-N-[5-[(2S,5R,6R)-5-amino-6-methoxyoxepan-2-yl]-1-methylpyrazol-4-yl]-2-(2-chloro-6-fluorophenyl)-1,3-thiazole-4-carboxamide
CID 86713933
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
5-amino-N-[5-(5-amino-6-methoxyoxepan-2-yl)-1-methylpyrazol-4-yl]-2-(2,6-difluorophenyl)-1,3-thiazole-4-carboxamide
CID 123862988
5-amino-N-[5-[(2R,4S,5S)-5-amino-4-fluorooxepan-2-yl]-1-methylpyrazol-4-yl]-2-(2,6-difluorophenyl)-1,3-thiazole-4-carboxamide
CID 90072677
5-amino-N-[5-[(5S,6R)-5-amino-6-methoxyoxepan-2-yl]-1-methylpyrazol-4-yl]-2-(2,6-difluorophenyl)-1,3-thiazole-4-carboxamide
CID 90071998

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cn1ncc(NC(=O)c2nc(-c3cccc(Cl)c3F)sc2N)c1[C@@H]1CC[C@@H](N)[C@H](F)CO1.
What is the InChIKey of 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?
The InChIKey is BXAXIWAXJXEWFW-BZPMIXESSA-N. The full InChI is InChI=1S/C20H21ClF2N6O2S/c1-29-17(14-6-5-12(24)11(22)8-31-14)13(7-26-29)27-19(30)16-18(25)32-20(28-16)9-3-2-4-10(21)15(9)23/h2-4,7,11-12,14H,5-6,8,24-25H2,1H3,(H,27,30)/t11-,12-,14+/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 482.94 g/mol, XLogP of 3.69, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 86713965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).